Entering Link 1 = C:\G09W\l1.exe PID= 4124. 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. 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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 21-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ac4610\3rd year\3rdyearlab\NH3BH3_freqOPT_3.chk --------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) integral=grid=ultrafine --------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1/1,3; 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=2,38=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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ------------------- NH3BH3 Opt and freq ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.24167 -0.28682 -1.13535 H 1.24174 1.12664 0.31925 H 1.24182 -0.8398 0.81603 H -1.09675 0.23285 0.92182 H -1.09683 0.68186 -0.66254 H -1.09677 -0.91475 -0.2592 B 0.9368 0. -0.00001 N -0.73127 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.21 estimate D2E/DX2 ! ! R2 R(2,7) 1.21 estimate D2E/DX2 ! ! R3 R(3,7) 1.21 estimate D2E/DX2 ! ! R4 R(4,8) 1.0186 estimate D2E/DX2 ! ! R5 R(5,8) 1.0186 estimate D2E/DX2 ! ! R6 R(6,8) 1.0186 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8754 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8741 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5931 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.8744 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5962 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.6001 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8699 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8683 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0271 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8699 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0319 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0285 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.998 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0009 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0012 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0028 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9983 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9996 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9985 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9996 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9983 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 1.241669 -0.286819 -1.135347 2 1 0 1.241737 1.126639 0.319247 3 1 0 1.241823 -0.839799 0.816029 4 1 0 -1.096745 0.232846 0.921819 5 1 0 -1.096833 0.681855 -0.662543 6 1 0 -1.096773 -0.914745 -0.259199 7 5 0 0.936799 0.000004 -0.000005 8 7 0 -0.731268 0.000001 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028228 0.000000 3 H 2.028215 2.028219 0.000000 4 H 3.157557 2.574967 2.575007 0.000000 5 H 2.574969 2.575006 3.157676 1.646758 0.000000 6 H 2.574925 3.157606 2.575027 1.646745 1.646760 7 B 1.210047 1.210048 1.210050 2.244833 2.244891 8 N 2.294290 2.294336 2.294395 1.018595 1.018592 6 7 8 6 H 0.000000 7 B 2.244852 0.000000 8 N 1.018597 1.668067 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 1.148669 -0.290709 1.228441 2 1 0 -0.364346 1.058705 1.288232 3 1 0 -0.777596 -0.925232 1.205231 4 1 0 -0.932793 0.239745 -1.085927 5 1 0 0.631180 0.754958 -1.067043 6 1 0 0.295657 -0.855849 -1.134444 7 5 0 0.001679 -0.039543 0.935963 8 7 0 -0.001310 0.030871 -0.730615 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681373 17.4993416 17.4993340 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 40.4350634779 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2764934. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889020 A.U. after 10 cycles Convg = 0.9999D-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 -- -0.50377 -0.34682 -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 -- 0.65293 0.65295 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 2.08658 Alpha virt. eigenvalues -- 2.18093 2.18093 2.27029 2.27030 2.29435 Alpha virt. eigenvalues -- 2.44307 2.44312 2.44797 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72446 2.90643 2.90644 3.04018 3.16341 Alpha virt. eigenvalues -- 3.21875 3.21876 3.40166 3.40168 3.63708 Alpha virt. eigenvalues -- 4.11336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766728 -0.020036 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020036 0.766716 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020039 0.766705 -0.001439 0.003399 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418971 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003399 -0.021357 0.418960 -0.021357 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021357 0.418968 7 B 0.417340 0.417342 0.417344 -0.017537 -0.017533 -0.017535 8 N -0.027552 -0.027547 -0.027541 0.338485 0.338490 0.338486 7 8 1 H 0.417340 -0.027552 2 H 0.417342 -0.027547 3 H 0.417344 -0.027541 4 H -0.017537 0.338485 5 H -0.017533 0.338490 6 H -0.017535 0.338486 7 B 3.582091 0.182849 8 N 0.182849 6.475913 Mulliken atomic charges: 1 1 H -0.116966 2 H -0.116959 3 H -0.116952 4 H 0.302272 5 H 0.302275 6 H 0.302273 7 B 0.035638 8 N -0.591582 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315238 8 N 0.315238 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0101 Y= 0.2348 Z= -5.5601 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5760 ZZ= -16.1074 XY= 0.0001 XZ= -0.0011 YZ= 0.0224 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1768 ZZ= -0.3545 XY= 0.0001 XZ= -0.0011 YZ= 0.0224 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3436 YYY= 0.1099 ZZZ= -18.3877 XYY= 1.2828 XXY= 1.2604 XXZ= -8.0604 XZZ= -0.0016 YZZ= 0.0905 YYZ= -8.1320 XYZ= 0.0526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2921 YYYY= -34.5019 ZZZZ= -106.5934 XXXY= -0.0266 XXXZ= 0.5747 YYYX= 0.0846 YYYZ= 1.9783 ZZZX= -0.0681 ZZZY= 1.5273 XXYY= -11.4179 XXZZ= -23.5425 YYZZ= -23.4827 XXYZ= 0.0587 YYXZ= -0.6581 ZZXY= -0.0512 N-N= 4.043506347789D+01 E-N=-2.729566969799D+02 KE= 8.236641256257D+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 -0.000035278 0.000029904 0.000114487 2 1 -0.000039379 -0.000113893 -0.000032999 3 1 -0.000045431 0.000085415 -0.000082743 4 1 0.000045913 -0.000020551 -0.000089096 5 1 0.000050195 -0.000064420 0.000062486 6 1 0.000048475 0.000090401 0.000023889 7 5 0.000021553 0.000001946 -0.000007271 8 7 -0.000046048 -0.000008802 0.000011247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114487 RMS 0.000058468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126526 RMS 0.000056682 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 0.05427 0.06602 0.06603 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19629 0.23946 0.23946 0.23946 Eigenvalues --- 0.44563 0.44563 0.44563 RFO step: Lambda=-3.27365402D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029345 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 2.28666 -0.00012 0.00000 -0.00052 -0.00052 2.28614 R2 2.28666 -0.00012 0.00000 -0.00052 -0.00052 2.28614 R3 2.28666 -0.00013 0.00000 -0.00053 -0.00053 2.28613 R4 1.92486 -0.00010 0.00000 -0.00023 -0.00023 1.92464 R5 1.92486 -0.00010 0.00000 -0.00023 -0.00023 1.92463 R6 1.92487 -0.00010 0.00000 -0.00023 -0.00023 1.92463 R7 3.15219 -0.00010 0.00000 -0.00050 -0.00050 3.15169 A1 1.98750 0.00001 0.00000 0.00005 0.00005 1.98755 A2 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A3 1.82549 0.00000 0.00000 -0.00001 -0.00001 1.82548 A4 1.98748 0.00001 0.00000 0.00006 0.00006 1.98755 A5 1.82555 -0.00001 0.00000 -0.00007 -0.00007 1.82548 A6 1.82562 -0.00002 0.00000 -0.00015 -0.00015 1.82547 A7 1.88268 0.00001 0.00000 0.00006 0.00006 1.88275 A8 1.88266 0.00001 0.00000 0.00009 0.00009 1.88275 A9 1.93779 -0.00001 0.00000 -0.00004 -0.00004 1.93775 A10 1.88268 0.00001 0.00000 0.00006 0.00006 1.88275 A11 1.93787 -0.00002 0.00000 -0.00011 -0.00011 1.93776 A12 1.93781 -0.00001 0.00000 -0.00006 -0.00006 1.93775 D1 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D2 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04719 D3 1.04722 0.00000 0.00000 -0.00001 -0.00001 1.04721 D4 -1.04725 0.00000 0.00000 0.00006 0.00006 -1.04719 D5 1.04717 0.00000 0.00000 0.00004 0.00004 1.04721 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 1.04717 0.00000 0.00000 0.00003 0.00003 1.04720 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 -1.04717 0.00000 0.00000 -0.00002 -0.00002 -1.04718 Item Value Threshold Converged? Maximum Force 0.000127 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.000619 0.000060 NO RMS Displacement 0.000293 0.000040 NO Predicted change in Energy=-1.636827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241446 -0.286744 -1.135125 2 1 0 1.241466 1.126405 0.319177 3 1 0 1.241496 -0.839626 0.815844 4 1 0 -1.096492 0.232836 0.921745 5 1 0 -1.096559 0.681776 -0.662474 6 1 0 -1.096516 -0.914666 -0.259157 7 5 0 0.936685 0.000010 -0.000027 8 7 0 -0.731116 -0.000010 0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027803 0.000000 3 H 2.027797 2.027796 0.000000 4 H 3.156997 2.574413 2.574408 0.000000 5 H 2.574432 2.574431 3.156991 1.646602 0.000000 6 H 2.574427 3.156993 2.574404 1.646600 1.646601 7 B 1.209775 1.209772 1.209770 2.244478 2.244487 8 N 2.293857 2.293851 2.293843 1.018474 1.018471 6 7 8 6 H 0.000000 7 B 2.244480 0.000000 8 N 1.018473 1.667801 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 -1.075586 0.462354 2 1 0 -1.241445 0.938208 0.700301 3 1 0 -1.241435 0.137380 -1.162661 4 1 0 1.096543 0.873393 -0.375437 5 1 0 1.096555 -0.111561 0.944094 6 1 0 1.096545 -0.761830 -0.568666 7 5 0 -0.936660 0.000000 0.000001 8 7 0 0.731141 -0.000001 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4920040 17.5056392 17.5056292 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 40.4418859651 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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=2764934. SCF Done: E(RB3LYP) = -83.2246890713 A.U. after 11 cycles Convg = 0.1633D-08 -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 0.000005770 0.000001755 0.000005068 2 1 0.000006426 -0.000004109 -0.000001417 3 1 0.000006725 0.000002444 -0.000002130 4 1 0.000005104 -0.000000094 -0.000000344 5 1 0.000005003 0.000001224 -0.000001083 6 1 0.000004905 -0.000000688 -0.000000536 7 5 -0.000031785 -0.000000302 -0.000001315 8 7 -0.000002148 -0.000000229 0.000001756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031785 RMS 0.000007293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012864 RMS 0.000005400 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.69D-07 DEPred=-1.64D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.14D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06603 0.06604 Eigenvalues --- 0.15530 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16234 0.19089 0.23912 0.23946 0.24241 Eigenvalues --- 0.44534 0.44563 0.44740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.03531321D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02949 -0.02949 Iteration 1 RMS(Cart)= 0.00003214 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 (DIIS) (GDIIS) (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 1.92464 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 3.15169 -0.00001 -0.00001 -0.00006 -0.00007 3.15161 A1 1.98755 -0.00001 0.00000 -0.00006 -0.00006 1.98750 A2 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A3 1.82548 0.00001 0.00000 0.00006 0.00006 1.82554 A4 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A5 1.82548 0.00001 0.00000 0.00007 0.00006 1.82554 A6 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 A7 1.88275 0.00000 0.00000 0.00003 0.00003 1.88278 A8 1.88275 0.00000 0.00000 0.00003 0.00003 1.88278 A9 1.93775 0.00000 0.00000 -0.00002 -0.00003 1.93772 A10 1.88275 0.00000 0.00000 0.00003 0.00003 1.88278 A11 1.93776 0.00000 0.00000 -0.00003 -0.00003 1.93773 A12 1.93775 0.00000 0.00000 -0.00003 -0.00003 1.93772 D1 3.14159 0.00000 0.00000 -0.00002 -0.00001 3.14158 D2 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04721 D3 1.04721 0.00000 0.00000 -0.00002 -0.00002 1.04719 D4 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04721 D5 1.04721 0.00000 0.00000 -0.00002 -0.00002 1.04719 D6 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D7 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04718 D8 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D9 -1.04718 0.00000 0.00000 -0.00002 -0.00002 -1.04721 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000109 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-2.569601D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241455 -0.286742 -1.135094 2 1 0 1.241480 1.126380 0.319158 3 1 0 1.241514 -0.839600 0.815833 4 1 0 -1.096484 0.232827 0.921754 5 1 0 -1.096544 0.681790 -0.662473 6 1 0 -1.096505 -0.914671 -0.259172 7 5 0 0.936627 0.000009 -0.000026 8 7 0 -0.731134 -0.000011 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027748 0.000000 3 H 2.027749 2.027748 0.000000 4 H 3.156981 2.574419 2.574404 0.000000 5 H 2.574425 2.574415 3.156982 1.646615 0.000000 6 H 2.574411 3.156981 2.574414 1.646614 1.646615 7 B 1.209762 1.209762 1.209763 2.244421 2.244426 8 N 2.293865 2.293864 2.293861 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244421 0.000000 8 N 1.018470 1.667762 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 -1.241480 -0.837240 -0.818300 2 1 0 -1.241478 -0.290048 1.134222 3 1 0 -1.241473 1.127291 -0.315921 4 1 0 1.096515 0.679884 0.664484 5 1 0 1.096522 -0.915401 0.256552 6 1 0 1.096515 0.235522 -0.921038 7 5 0 -0.936621 0.000000 0.000000 8 7 0 0.731141 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937088 17.5061480 17.5061449 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 40.4423204509 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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=2764934. SCF Done: E(RB3LYP) = -83.2246890778 A.U. after 10 cycles Convg = 0.6478D-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 0.000002472 -0.000000651 -0.000002294 2 1 0.000002583 0.000002338 0.000000815 3 1 0.000002764 -0.000001591 0.000001645 4 1 0.000001105 0.000000351 0.000000611 5 1 0.000001166 0.000000622 -0.000000719 6 1 0.000001177 -0.000000500 -0.000000253 7 5 -0.000017559 0.000000013 -0.000000017 8 7 0.000006293 -0.000000581 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017559 RMS 0.000004039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009741 RMS 0.000002438 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.45D-09 DEPred=-2.57D-09 R= 2.51D+00 Trust test= 2.51D+00 RLast= 1.90D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00231 0.05418 0.05428 0.06602 0.06607 Eigenvalues --- 0.09468 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16032 0.19583 0.23946 0.23960 0.27183 Eigenvalues --- 0.44558 0.44580 0.44967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.88427365D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.49035 -0.50122 0.01087 Iteration 1 RMS(Cart)= 0.00002072 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 (DIIS) (GDIIS) (Total) R1 2.28612 0.00000 -0.00001 0.00002 0.00001 2.28613 R2 2.28612 0.00000 0.00000 0.00002 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 3.15161 -0.00001 -0.00003 -0.00006 -0.00009 3.15152 A1 1.98750 0.00000 -0.00003 0.00000 -0.00003 1.98747 A2 1.98750 0.00000 -0.00002 0.00000 -0.00003 1.98747 A3 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A4 1.98750 0.00000 -0.00003 0.00000 -0.00003 1.98747 A5 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A6 1.82554 0.00000 0.00003 0.00000 0.00004 1.82557 A7 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A8 1.88278 0.00000 0.00002 0.00000 0.00002 1.88280 A9 1.93772 0.00000 -0.00001 0.00000 -0.00001 1.93771 A10 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A11 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93771 A12 1.93772 0.00000 -0.00001 0.00000 -0.00001 1.93771 D1 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D2 -1.04721 0.00000 -0.00001 0.00002 0.00001 -1.04720 D3 1.04719 0.00000 -0.00001 0.00002 0.00001 1.04720 D4 -1.04721 0.00000 -0.00001 0.00002 0.00001 -1.04720 D5 1.04719 0.00000 -0.00001 0.00002 0.00001 1.04720 D6 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D7 1.04718 0.00000 -0.00001 0.00002 0.00001 1.04719 D8 3.14158 0.00000 -0.00001 0.00002 0.00001 3.14159 D9 -1.04721 0.00000 -0.00001 0.00002 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000084 0.000060 NO RMS Displacement 0.000021 0.000040 YES Predicted change in Energy=-7.517674D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241447 -0.286737 -1.135091 2 1 0 1.241475 1.126374 0.319162 3 1 0 1.241514 -0.839600 0.815826 4 1 0 -1.096468 0.232835 0.921756 5 1 0 -1.096523 0.681789 -0.662481 6 1 0 -1.096488 -0.914677 -0.259168 7 5 0 0.936583 0.000009 -0.000026 8 7 0 -0.731132 -0.000012 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027740 0.000000 4 H 3.156964 2.574395 2.574393 0.000000 5 H 2.574395 2.574396 3.156966 1.646623 0.000000 6 H 2.574392 3.156965 2.574395 1.646623 1.646622 7 B 1.209768 1.209768 1.209769 2.244367 2.244369 8 N 2.293854 2.293856 2.293855 1.018468 1.018469 6 7 8 6 H 0.000000 7 B 2.244367 0.000000 8 N 1.018468 1.667715 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 -1.241480 -1.157063 -0.178282 2 1 0 -1.241483 0.424135 1.091186 3 1 0 -1.241482 0.732928 -0.912904 4 1 0 1.096489 0.939591 0.144771 5 1 0 1.096492 -0.595171 0.741323 6 1 0 1.096490 -0.344419 -0.886095 7 5 0 -0.936586 -0.000001 0.000000 8 7 0 0.731129 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937390 17.5068182 17.5068155 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 40.4427252181 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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=2764934. SCF Done: E(RB3LYP) = -83.2246890487 A.U. after 9 cycles Convg = 0.4750D-08 -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 -0.000000245 -0.000000354 -0.000000881 2 1 -0.000000292 0.000000423 0.000000187 3 1 -0.000000299 -0.000000444 0.000000370 4 1 -0.000000933 0.000000210 0.000001082 5 1 -0.000000968 0.000000613 -0.000000466 6 1 -0.000001062 -0.000000652 -0.000000358 7 5 -0.000000629 0.000000539 0.000000048 8 7 0.000004428 -0.000000336 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004428 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001465 RMS 0.000000633 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= 2.91D-08 DEPred=-7.52D-10 R=-3.87D+01 Trust test=-3.87D+01 RLast= 1.28D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 Eigenvalues --- 0.00231 0.05407 0.05428 0.06602 0.06608 Eigenvalues --- 0.09796 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16064 0.20906 0.23941 0.23960 0.24530 Eigenvalues --- 0.44560 0.44589 0.45021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.17835859D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.10733 -0.22036 0.11365 -0.00062 Iteration 1 RMS(Cart)= 0.00000970 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 (DIIS) (GDIIS) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28613 0.00000 0.00000 0.00000 0.00000 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 3.15152 0.00000 0.00000 -0.00001 -0.00001 3.15152 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98748 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98748 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A8 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A9 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A10 1.88280 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 D1 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D2 -1.04720 0.00000 0.00000 -0.00002 -0.00002 -1.04722 D3 1.04720 0.00000 0.00000 -0.00003 -0.00002 1.04717 D4 -1.04720 0.00000 0.00000 -0.00002 -0.00002 -1.04722 D5 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04718 D6 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D7 1.04719 0.00000 0.00000 -0.00002 -0.00002 1.04717 D8 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D9 -1.04720 0.00000 0.00000 -0.00002 -0.00002 -1.04722 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000022 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-2.390133D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -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) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8738 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8738 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5975 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8736 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5976 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5976 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8763 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8763 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0226 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8762 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0227 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0225 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9999 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9999 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0001 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9999 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9998 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9999 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.241447 -0.286737 -1.135091 2 1 0 1.241475 1.126374 0.319162 3 1 0 1.241514 -0.839600 0.815826 4 1 0 -1.096468 0.232835 0.921756 5 1 0 -1.096523 0.681789 -0.662481 6 1 0 -1.096488 -0.914677 -0.259168 7 5 0 0.936583 0.000009 -0.000026 8 7 0 -0.731132 -0.000012 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027740 0.000000 4 H 3.156964 2.574395 2.574393 0.000000 5 H 2.574395 2.574396 3.156966 1.646623 0.000000 6 H 2.574392 3.156965 2.574395 1.646623 1.646622 7 B 1.209768 1.209768 1.209769 2.244367 2.244369 8 N 2.293854 2.293856 2.293855 1.018468 1.018469 6 7 8 6 H 0.000000 7 B 2.244367 0.000000 8 N 1.018468 1.667715 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 -1.241480 -1.157063 -0.178282 2 1 0 -1.241483 0.424135 1.091186 3 1 0 -1.241482 0.732928 -0.912904 4 1 0 1.096489 0.939591 0.144771 5 1 0 1.096492 -0.595171 0.741323 6 1 0 1.096490 -0.344419 -0.886095 7 5 0 -0.936586 -0.000001 0.000000 8 7 0 0.731129 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937390 17.5068182 17.5068155 ********************************************************************** 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 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76104 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44822 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -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 B 0.417381 0.417381 0.417381 -0.017554 -0.017553 -0.017554 8 N -0.027571 -0.027570 -0.027570 0.338533 0.338533 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017554 0.338533 5 H -0.017553 0.338533 6 H -0.017554 0.338533 7 B 3.582089 0.182974 8 N 0.182974 6.475569 Mulliken atomic 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 B 0.035455 8 N -0.591431 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315392 8 N 0.315392 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9164 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= 18.3851 YYY= 1.4271 ZZZ= -0.7046 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= -1.4271 YYZ= 0.7046 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6766 YYYY= -34.2846 ZZZZ= -34.2846 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.7027 YYYZ= 0.0000 ZZZX= -0.3470 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.3470 ZZXY= -0.7027 N-N= 4.044272521810D+01 E-N=-2.729731900457D+02 KE= 8.236809412020D+01 1|1|UNPC-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|AC4610|21-Jan-2013|0|| # opt=tight freq b3lyp/6-31g(d,p) integral=grid=ultrafine||NH3BH3 Opt and freq||0,1|H,1.2414473702,-0.2867367082,-1.1350907031|H,1.241475112 6,1.1263743341,0.3191619253|H,1.2415142339,-0.8395998647,0.8158264578| H,-1.096467512,0.2328352971,0.9217563513|H,-1.0965229546,0.6817894108, -0.6624808831|H,-1.0964884977,-0.9146767332,-0.2591683537|B,0.93658307 18,0.0000085377,-0.0000256629|N,-0.7311318243,-0.0000122737,0.00002486 84||Version=EM64W-G09RevC.01|State=1-A|HF=-83.224689|RMSD=4.750e-009|R MSF=1.068e-006|Dipole=-2.189284,-0.0000282,0.0000654|Quadrupole=-0.265 2239,0.1326099,0.132614,-0.0000061,0.0000127,0.0000011|PG=C01 [X(B1H6N 1)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 14:12:01 2013. 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=1/1,2,3; 4/5=101/1; 5/5=2,98=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\ac4610\3rd year\3rdyearlab\NH3BH3_freqOPT_3.chk ------------------- NH3BH3 Opt and freq ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,1.2414473702,-0.2867367082,-1.1350907031 H,0,1.2414751126,1.1263743341,0.3191619253 H,0,1.2415142339,-0.8395998647,0.8158264578 H,0,-1.096467512,0.2328352971,0.9217563513 H,0,-1.0965229546,0.6817894108,-0.6624808831 H,0,-1.0964884977,-0.9146767332,-0.2591683537 B,0,0.9365830718,0.0000085377,-0.0000256629 N,0,-0.7311318243,-0.0000122737,0.0000248684 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.2098 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.2098 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.0185 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.0185 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.0185 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 113.8738 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 113.8738 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 104.5975 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 113.8736 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 104.5976 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 104.5976 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 107.8763 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 107.8763 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 111.0226 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 107.8762 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 111.0227 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 111.0225 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) 179.9999 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 59.9999 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0001 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 59.9998 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 179.9999 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -60.0002 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 1.241447 -0.286737 -1.135091 2 1 0 1.241475 1.126374 0.319162 3 1 0 1.241514 -0.839600 0.815826 4 1 0 -1.096468 0.232835 0.921756 5 1 0 -1.096523 0.681789 -0.662481 6 1 0 -1.096488 -0.914677 -0.259168 7 5 0 0.936583 0.000009 -0.000026 8 7 0 -0.731132 -0.000012 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027741 0.000000 3 H 2.027741 2.027740 0.000000 4 H 3.156964 2.574395 2.574393 0.000000 5 H 2.574395 2.574396 3.156966 1.646623 0.000000 6 H 2.574392 3.156965 2.574395 1.646623 1.646622 7 B 1.209768 1.209768 1.209769 2.244367 2.244369 8 N 2.293854 2.293856 2.293855 1.018468 1.018469 6 7 8 6 H 0.000000 7 B 2.244367 0.000000 8 N 1.018468 1.667715 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 -1.241480 -1.157063 -0.178282 2 1 0 -1.241483 0.424135 1.091186 3 1 0 -1.241482 0.732928 -0.912904 4 1 0 1.096489 0.939591 0.144771 5 1 0 1.096492 -0.595171 0.741323 6 1 0 1.096490 -0.344419 -0.886095 7 5 0 -0.936586 -0.000001 0.000000 8 7 0 0.731129 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937390 17.5068182 17.5068155 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 40.4427252181 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 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ac4610\3rd year\3rdyearlab\NH3BH3_freqOPT_3.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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=2764934. SCF Done: E(RB3LYP) = -83.2246890487 A.U. after 1 cycles Convg = 0.3062D-09 -V/T = 2.0104 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=2498484. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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 1.17D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.84D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.09D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.08D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76104 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44822 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -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 B 0.417381 0.417381 0.417381 -0.017554 -0.017553 -0.017554 8 N -0.027571 -0.027570 -0.027570 0.338533 0.338533 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017554 0.338533 5 H -0.017553 0.338533 6 H -0.017554 0.338533 7 B 3.582089 0.182974 8 N 0.182974 6.475569 Mulliken atomic 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 B 0.035455 8 N -0.591431 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315392 8 N 0.315392 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235332 2 H -0.235329 3 H -0.235331 4 H 0.180658 5 H 0.180658 6 H 0.180659 7 B 0.527376 8 N -0.363358 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.178617 8 N 0.178617 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9164 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= 18.3851 YYY= 1.4271 ZZZ= -0.7046 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= -1.4271 YYZ= 0.7046 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6766 YYYY= -34.2846 ZZZZ= -34.2846 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.7027 YYYZ= 0.0000 ZZZX= -0.3470 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.3470 ZZXY= -0.7027 N-N= 4.044272521810D+01 E-N=-2.729731898404D+02 KE= 8.236809403934D+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 --- -5.4652 -2.9941 -0.0011 -0.0007 -0.0005 0.5112 Low frequencies --- 263.3728 632.9636 638.4163 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 -- 263.3728 632.9636 638.4163 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0112 3.5471 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.06 0.36 0.29 0.03 0.00 -0.24 0.03 0.14 2 1 0.00 0.34 -0.13 0.29 -0.01 -0.03 0.46 0.04 0.10 3 1 0.00 -0.28 -0.23 0.29 -0.02 0.03 -0.22 0.07 0.13 4 1 0.00 -0.07 0.44 -0.36 0.00 0.00 -0.30 0.06 0.19 5 1 0.00 -0.35 -0.28 -0.36 0.00 0.00 -0.29 0.09 0.18 6 1 0.00 0.42 -0.16 -0.36 0.00 0.00 0.59 0.07 0.16 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.01 -0.03 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.02 -0.04 4 5 6 A A A Frequencies -- 638.4370 1069.1540 1069.1560 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5462 40.5076 40.5079 Atom AN X Y Z X Y Z X Y Z 1 1 -0.39 0.10 -0.06 -0.22 0.04 -0.15 0.59 -0.03 -0.06 2 1 -0.01 0.14 -0.06 -0.40 0.11 -0.07 -0.48 -0.11 0.01 3 1 0.40 0.12 -0.03 0.62 0.00 -0.05 -0.11 -0.13 -0.10 4 1 -0.50 0.16 -0.08 0.15 -0.04 0.11 -0.42 0.06 0.05 5 1 0.51 0.18 -0.05 -0.44 -0.03 0.07 0.08 0.11 0.07 6 1 -0.01 0.20 -0.08 0.29 -0.08 0.08 0.34 0.10 0.02 7 5 0.00 -0.03 0.01 0.00 -0.07 0.12 0.00 0.12 0.07 8 7 0.00 -0.04 0.02 0.00 0.05 -0.09 0.00 -0.09 -0.05 7 8 9 A A A Frequencies -- 1196.1859 1203.5326 1203.5438 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9752 3.4681 3.4685 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.17 -0.03 0.26 -0.17 0.28 -0.11 -0.05 0.69 2 1 0.55 0.06 0.16 -0.23 0.38 -0.26 -0.17 -0.59 0.15 3 1 0.55 0.11 -0.13 -0.03 0.57 0.48 0.28 0.15 -0.05 4 1 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 -0.02 5 1 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 6 1 -0.02 0.00 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 7 5 -0.11 0.00 0.00 0.00 -0.06 -0.04 0.00 0.04 -0.06 8 7 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 1328.7785 1676.0220 1676.0399 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6215 27.5671 27.5664 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 2 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 4 1 0.53 -0.21 -0.03 0.28 -0.16 0.10 -0.05 -0.09 0.73 5 1 0.53 0.13 -0.17 -0.10 0.52 0.48 0.27 0.29 0.05 6 1 0.53 0.08 0.20 -0.18 0.50 -0.30 -0.22 -0.49 0.07 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.06 -0.02 0.00 0.02 -0.06 13 14 15 A A A Frequencies -- 2471.9910 2532.0864 2532.0945 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2040 231.2458 231.2512 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.55 0.08 -0.01 -0.02 -0.02 0.21 0.77 0.12 2 1 0.15 -0.20 -0.52 -0.18 0.25 0.62 -0.11 0.14 0.39 3 1 0.15 -0.35 0.43 0.19 -0.44 0.53 -0.10 0.22 -0.30 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 5 -0.04 0.00 0.00 0.00 0.02 -0.10 0.00 -0.10 -0.02 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3464.0921 3581.1451 3581.1530 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2520 IR Inten -- 2.5120 27.9593 27.9596 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 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.18 0.54 0.08 0.03 0.08 0.00 0.28 0.75 0.12 5 1 0.18 -0.34 0.43 0.23 -0.39 0.47 -0.17 0.27 -0.36 6 1 0.18 -0.20 -0.51 -0.26 0.26 0.65 -0.11 0.10 0.29 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.04 0.00 0.00 0.00 0.00 -0.08 0.00 -0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55639 103.08790 103.08792 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) 3.52714 0.84019 0.84019 Rotational constants (GHZ): 73.49374 17.50682 17.50682 Zero-point vibrational energy 183974.7 (Joules/Mol) 43.97100 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.93 910.69 918.54 918.57 1538.27 (Kelvin) 1538.28 1721.04 1731.61 1731.63 1911.81 2411.42 2411.44 3556.64 3643.10 3643.11 4984.05 5152.46 5152.47 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 6.053 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.379071D-21 -21.421279 -49.324318 Total V=0 0.645137D+11 10.809652 24.890143 Vib (Bot) 0.963477D-32 -32.016159 -73.719930 Vib (Bot) 1 0.736248D+00 -0.132976 -0.306188 Vib (V=0) 0.163973D+01 0.214772 0.494531 Vib (V=0) 1 0.138998D+01 0.143008 0.329288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578278D+04 3.762136 8.662639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000246 -0.000000353 -0.000000879 2 1 -0.000000293 0.000000421 0.000000187 3 1 -0.000000300 -0.000000443 0.000000368 4 1 -0.000000934 0.000000210 0.000001082 5 1 -0.000000969 0.000000613 -0.000000466 6 1 -0.000001063 -0.000000652 -0.000000357 7 5 -0.000000626 0.000000539 0.000000048 8 7 0.000004429 -0.000000336 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004429 RMS 0.000001068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001464 RMS 0.000000633 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 0.15520 Eigenvalues --- 0.15520 0.19063 0.22181 0.22181 0.23118 Eigenvalues --- 0.44956 0.44956 0.45021 Angle between quadratic step and forces= 71.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001123 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 0.00000 0.00000 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28613 0.00000 0.00000 0.00000 0.00000 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 3.15152 0.00000 0.00000 -0.00001 -0.00001 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98748 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A8 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A9 1.93771 0.00000 0.00000 0.00001 0.00001 1.93771 A10 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A11 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 A12 1.93771 0.00000 0.00000 0.00001 0.00001 1.93772 D1 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D2 -1.04720 0.00000 0.00000 -0.00003 -0.00003 -1.04722 D3 1.04720 0.00000 0.00000 -0.00003 -0.00003 1.04717 D4 -1.04720 0.00000 0.00000 -0.00002 -0.00002 -1.04722 D5 1.04720 0.00000 0.00000 -0.00002 -0.00002 1.04718 D6 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D7 1.04719 0.00000 0.00000 -0.00002 -0.00002 1.04717 D8 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D9 -1.04720 0.00000 0.00000 -0.00002 -0.00002 -1.04722 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-3.887724D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -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) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8738 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8738 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5975 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8736 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5976 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5976 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8763 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8763 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0226 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8762 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0227 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0225 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9999 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9999 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0001 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9999 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9998 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9999 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-270|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AC4610|21-Jan-2013|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ||NH3BH3 Opt and freq||0,1|H,1.2414473702,-0.2867367082,-1.1350907031| H,1.2414751126,1.1263743341,0.3191619253|H,1.2415142339,-0.8395998647, 0.8158264578|H,-1.096467512,0.2328352971,0.9217563513|H,-1.0965229546, 0.6817894108,-0.6624808831|H,-1.0964884977,-0.9146767332,-0.2591683537 |B,0.9365830718,0.0000085377,-0.0000256629|N,-0.7311318243,-0.00001227 37,0.0000248684||Version=EM64W-G09RevC.01|State=1-A|HF=-83.224689|RMSD =3.062e-010|RMSF=1.068e-006|ZeroPoint=0.0700723|Thermal=0.0739167|Dipo le=-2.189284,-0.0000282,0.0000654|DipoleDeriv=-0.1963883,-0.0034063,-0 .013471,0.0215576,-0.1225313,-0.0713871,0.0853445,-0.0713858,-0.387077 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BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 14:13:27 2013.