Entering Link 1 = C:\G09W\l1.exe PID= 4144. 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 15-Nov-2012 ****************************************** %chk=H:\desktop\3rdyearlab\Day 4\NH3BH3\NH3BH3 optimisation 2\NH3BH3_freq2\mwrig ht_nh3bh3_freq2.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine symmetry=loose ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=4,18=3,40=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 freq2 ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.24167 0.36089 -1.11402 H -1.24174 -1.1452 0.24444 H -1.24182 0.78429 0.86951 H 1.09675 -0.29299 0.9045 H 1.09683 -0.63679 -0.70597 H 1.09677 0.92982 -0.19846 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) 1.2101 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) 113.8742 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5931 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.8743 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) 107.8698 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8682 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0271 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.87 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) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9994 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9984 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 -1.241668 0.360891 -1.114018 2 1 0 -1.241737 -1.145201 0.244435 3 1 0 -1.241823 0.784294 0.869511 4 1 0 1.096745 -0.292987 0.904504 5 1 0 1.096833 -0.636791 -0.705965 6 1 0 1.096773 0.929816 -0.198457 7 5 0 -0.936799 -0.000003 -0.000006 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 3.157556 2.574968 2.575007 0.000000 5 H 2.574969 2.575005 3.157676 1.646758 0.000000 6 H 2.574924 3.157606 2.575027 1.646745 1.646761 7 B 1.210046 1.210048 1.210050 2.244834 2.244891 8 N 2.294289 2.294336 2.294396 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 1.130629 -0.059271 1.277178 2 1 0 -0.406126 1.250803 1.087979 3 1 0 -0.783727 -0.727139 1.330538 4 1 0 -0.916577 0.037049 -1.124870 5 1 0 0.637725 0.579344 -1.168161 6 1 0 0.331148 -1.026599 -0.971231 7 5 0 -0.014905 0.116780 0.929372 8 7 0 0.011636 -0.091155 -0.725471 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4681091 17.4993428 17.4993343 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 40.4350602739 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) = -83.2246888897 A.U. after 11 cycles Convg = 0.3820D-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 0.766717 -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 0.417341 0.417342 0.417344 -0.017537 -0.017533 -0.017535 8 N -0.027552 -0.027547 -0.027541 0.338484 0.338490 0.338486 7 8 1 H 0.417341 -0.027552 2 H 0.417342 -0.027547 3 H 0.417344 -0.027541 4 H -0.017537 0.338484 5 H -0.017533 0.338490 6 H -0.017535 0.338486 7 B 3.582091 0.182849 8 N 0.182849 6.475912 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 0.035639 8 N -0.591582 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315239 8 N 0.315239 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= 0.0884 Y= -0.6938 Z= -5.5210 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5753 YY= -15.5834 ZZ= -16.0999 XY= 0.0011 XZ= 0.0083 YZ= -0.0660 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1776 YY= 0.1695 ZZ= -0.3471 XY= 0.0011 XZ= 0.0083 YZ= -0.0660 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9599 YYY= -3.8416 ZZZ= -18.3381 XYY= 1.4567 XXY= -0.1721 XXZ= -8.1699 XZZ= 0.0535 YZZ= -0.3010 YYZ= -7.8286 XYZ= -0.1653 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3571 YYYY= -35.2221 ZZZZ= -105.5856 XXXY= 0.1745 XXXZ= 1.2278 YYYX= -0.1793 YYYZ= -4.1076 ZZZX= 0.5452 ZZZY= -4.4449 XXYY= -11.7053 XXZZ= -23.2112 YYZZ= -23.6378 XXYZ= -1.8998 YYXZ= -0.4391 ZZXY= 0.1729 N-N= 4.043506027395D+01 E-N=-2.729566908618D+02 KE= 8.236641149464D+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 0.000035601 -0.000037170 0.000112477 2 1 0.000039249 0.000115978 -0.000025366 3 1 0.000045432 -0.000079842 -0.000088480 4 1 -0.000046198 0.000026822 -0.000088324 5 1 -0.000050280 0.000060054 0.000066360 6 1 -0.000048331 -0.000091709 0.000017696 7 5 -0.000022095 -0.000001906 -0.000007393 8 7 0.000046622 0.000007774 0.000013030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115978 RMS 0.000058597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126775 RMS 0.000056740 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=-3.27850961D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029313 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 1.92487 -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 1.92464 R7 3.15219 -0.00010 0.00000 -0.00050 -0.00050 3.15169 A1 1.98750 0.00001 0.00000 0.00005 0.00005 1.98756 A2 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A3 1.82549 0.00000 0.00000 -0.00002 -0.00002 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 0.00007 0.00007 1.88275 A8 1.88266 0.00001 0.00000 0.00009 0.00009 1.88274 A9 1.93779 -0.00001 0.00000 -0.00004 -0.00004 1.93775 A10 1.88269 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 0.00002 0.00002 3.14157 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04722 0.00000 0.00000 -0.00003 -0.00003 1.04719 D4 -1.04725 0.00000 0.00000 0.00004 0.00004 -1.04721 D5 1.04717 0.00000 0.00000 0.00003 0.00003 1.04719 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D7 1.04717 0.00000 0.00000 0.00002 0.00002 1.04718 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D9 -1.04717 0.00000 0.00000 -0.00003 -0.00003 -1.04720 Item Value Threshold Converged? Maximum Force 0.000127 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.000616 0.000060 NO RMS Displacement 0.000293 0.000040 NO Predicted change in Energy=-1.639254D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241442 0.360809 -1.113799 2 1 0 -1.241469 -1.144965 0.244374 3 1 0 -1.241497 0.784127 0.869319 4 1 0 1.096494 -0.292963 0.904432 5 1 0 1.096558 -0.636723 -0.705886 6 1 0 1.096516 0.929733 -0.198430 7 5 0 -0.936686 -0.000009 -0.000028 8 7 0 0.731117 0.000009 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027804 0.000000 3 H 2.027795 2.027795 0.000000 4 H 3.156995 2.574423 2.574404 0.000000 5 H 2.574433 2.574427 3.156990 1.646602 0.000000 6 H 2.574417 3.156996 2.574411 1.646600 1.646601 7 B 1.209773 1.209773 1.209770 2.244480 2.244487 8 N 2.293854 2.293854 2.293844 1.018473 1.018472 6 7 8 6 H 0.000000 7 B 2.244481 0.000000 8 N 1.018473 1.667802 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 1.241448 -1.014876 -0.583680 2 1 0 1.241449 1.012925 -0.587059 3 1 0 1.241436 0.001950 1.170747 4 1 0 -1.096544 0.824087 0.473970 5 1 0 -1.096554 -0.001576 -0.950662 6 1 0 -1.096545 -0.822510 0.476700 7 5 0 0.936661 0.000000 -0.000001 8 7 0 -0.731142 0.000000 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4920146 17.5056279 17.5056162 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 40.4418796207 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) = -83.2246891022 A.U. after 11 cycles Convg = 0.1425D-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 -0.000006599 -0.000001522 0.000003828 2 1 -0.000006573 0.000003851 -0.000001026 3 1 -0.000006584 -0.000002174 -0.000002405 4 1 -0.000005078 -0.000000302 -0.000000195 5 1 -0.000005188 -0.000001007 -0.000001124 6 1 -0.000005102 0.000000037 -0.000000285 7 5 0.000033189 0.000000165 -0.000000166 8 7 0.000001936 0.000000952 0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033189 RMS 0.000007535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013433 RMS 0.000005485 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= -2.13D-07 DEPred=-1.64D-07 R= 1.30D+00 Trust test= 1.30D+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 --- 0.15518 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16234 0.19060 0.23943 0.23946 0.24333 Eigenvalues --- 0.44538 0.44563 0.44682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.09804732D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02796 -0.02796 Iteration 1 RMS(Cart)= 0.00003098 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 -0.00001 0.00000 -0.00002 2.28612 R2 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R3 2.28613 0.00000 -0.00001 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 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R7 3.15169 -0.00001 -0.00001 -0.00006 -0.00008 3.15161 A1 1.98756 -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 0.00007 0.00006 1.82554 A4 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A5 1.82548 0.00001 0.00000 0.00006 0.00006 1.82554 A6 1.82547 0.00001 0.00000 0.00007 0.00007 1.82553 A7 1.88275 0.00000 0.00000 0.00003 0.00003 1.88278 A8 1.88274 0.00000 0.00000 0.00003 0.00003 1.88278 A9 1.93775 0.00000 0.00000 -0.00003 -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 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D2 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D3 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D4 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00001 1.04720 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D8 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000112 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-2.643663D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241455 0.360795 -1.113773 2 1 0 -1.241481 -1.144937 0.244369 3 1 0 -1.241513 0.784112 0.869297 4 1 0 1.096484 -0.292970 0.904438 5 1 0 1.096543 -0.636725 -0.705895 6 1 0 1.096506 0.929741 -0.198428 7 5 0 -0.936626 -0.000008 -0.000027 8 7 0 0.731135 0.000010 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027752 0.000000 3 H 2.027748 2.027748 0.000000 4 H 3.156983 2.574416 2.574407 0.000000 5 H 2.574422 2.574420 3.156978 1.646615 0.000000 6 H 2.574416 3.156983 2.574408 1.646613 1.646615 7 B 1.209764 1.209764 1.209762 2.244420 2.244423 8 N 2.293867 2.293866 2.293858 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244420 0.000000 8 N 1.018469 1.667761 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 1.241481 -0.999920 -0.608890 2 1 0 1.241480 1.027278 -0.561506 3 1 0 1.241470 -0.027357 1.170402 4 1 0 -1.096516 0.811974 0.494447 5 1 0 -1.096519 0.022216 -0.950414 6 1 0 -1.096516 -0.834190 0.455968 7 5 0 0.936620 0.000000 0.000000 8 7 0 -0.731141 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936713 17.5061571 17.5061529 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 40.4423242584 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) = -83.2246891060 A.U. after 7 cycles Convg = 0.2516D-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 -0.000002171 0.000000532 -0.000001719 2 1 -0.000002293 -0.000001996 0.000000409 3 1 -0.000002205 0.000001411 0.000001671 4 1 -0.000001225 -0.000000394 0.000000952 5 1 -0.000001478 -0.000000784 -0.000000974 6 1 -0.000000991 0.000000993 -0.000000461 7 5 0.000016001 0.000000349 0.000000097 8 7 -0.000005639 -0.000000112 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016001 RMS 0.000003671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009332 RMS 0.000002282 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= -3.79D-09 DEPred=-2.64D-09 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.84D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05422 0.05428 0.06594 0.06603 Eigenvalues --- 0.09970 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16096 0.19623 0.23946 0.23948 0.26195 Eigenvalues --- 0.44562 0.44575 0.45095 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.21080936D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.44974 -0.45789 0.00815 Iteration 1 RMS(Cart)= 0.00002009 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 0.00000 0.00001 0.00001 2.28613 R2 2.28612 0.00000 0.00000 0.00001 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 -0.00005 -0.00008 3.15153 A1 1.98750 0.00000 -0.00003 0.00000 -0.00002 1.98748 A2 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A3 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A4 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A5 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A6 1.82553 0.00000 0.00003 0.00000 0.00003 1.82556 A7 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A8 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A9 1.93772 0.00000 -0.00001 0.00000 -0.00002 1.93771 A10 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A11 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A12 1.93772 0.00000 -0.00001 0.00000 -0.00001 1.93771 D1 3.14159 0.00000 0.00001 -0.00001 -0.00001 3.14158 D2 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D3 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D4 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D5 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D7 1.04719 0.00000 0.00000 -0.00001 -0.00001 1.04719 D8 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D9 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000075 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-6.352828D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241447 0.360797 -1.113768 2 1 0 -1.241473 -1.144934 0.244363 3 1 0 -1.241509 0.784106 0.869298 4 1 0 1.096466 -0.292967 0.904445 5 1 0 1.096521 -0.636733 -0.705896 6 1 0 1.096489 0.929745 -0.198435 7 5 0 -0.936587 -0.000007 -0.000027 8 7 0 0.731131 0.000011 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027743 2.027743 0.000000 4 H 3.156964 2.574396 2.574383 0.000000 5 H 2.574396 2.574388 3.156961 1.646625 0.000000 6 H 2.574389 3.156966 2.574393 1.646624 1.646624 7 B 1.209768 1.209769 1.209767 2.244370 2.244370 8 N 2.293855 2.293854 2.293850 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244371 0.000000 8 N 1.018469 1.667718 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 -1.170255 0.032895 2 1 0 1.241480 0.556641 -1.029918 3 1 0 1.241474 0.613616 0.997024 4 1 0 -1.096489 0.950304 -0.026701 5 1 0 -1.096489 -0.498276 -0.809637 6 1 0 -1.096492 -0.452028 0.836337 7 5 0 0.936589 0.000000 0.000000 8 7 0 -0.731130 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935917 17.5067914 17.5067901 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 40.4427013000 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) = -83.2246891068 A.U. after 9 cycles Convg = 0.4152D-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 0.000000190 0.000000123 -0.000000654 2 1 -0.000000385 -0.000000932 0.000000098 3 1 -0.000000807 0.000001027 0.000000873 4 1 0.000000576 -0.000000205 0.000000369 5 1 0.000000921 -0.000000096 -0.000000057 6 1 0.000000934 0.000000211 0.000000123 7 5 0.000002858 0.000000019 -0.000000337 8 7 -0.000004287 -0.000000146 -0.000000415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004287 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001855 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= -7.75D-10 DEPred=-6.35D-10 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.15D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00231 0.05423 0.05429 0.06547 0.06603 Eigenvalues --- 0.09111 0.16000 0.16000 0.16000 0.16026 Eigenvalues --- 0.16578 0.20607 0.23944 0.24007 0.24148 Eigenvalues --- 0.44538 0.44563 0.44614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.67335082D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.17941 -0.22641 0.04339 0.00361 Iteration 1 RMS(Cart)= 0.00001018 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 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00001 2.28614 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 3.15153 0.00000 -0.00001 -0.00001 -0.00002 3.15151 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82556 0.00000 0.00000 0.00001 0.00001 1.82557 A7 1.88280 0.00000 0.00000 0.00000 0.00000 1.88280 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 0.00001 0.00000 1.93771 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 D1 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D2 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04719 D3 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D4 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04719 D5 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D6 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D7 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D8 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D9 -1.04721 0.00000 0.00000 0.00002 0.00002 -1.04719 Item Value Threshold Converged? Maximum Force 0.000002 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=-3.666486D-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) 113.874 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.874 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5974 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5971 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8764 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8763 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0225 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8763 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0225 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0226 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0007 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0006 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9993 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0006 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9994 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -180.0006 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9993 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0007 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241447 0.360797 -1.113768 2 1 0 -1.241473 -1.144934 0.244363 3 1 0 -1.241509 0.784106 0.869298 4 1 0 1.096466 -0.292967 0.904445 5 1 0 1.096521 -0.636733 -0.705896 6 1 0 1.096489 0.929745 -0.198435 7 5 0 -0.936587 -0.000007 -0.000027 8 7 0 0.731131 0.000011 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027743 2.027743 0.000000 4 H 3.156964 2.574396 2.574383 0.000000 5 H 2.574396 2.574388 3.156961 1.646625 0.000000 6 H 2.574389 3.156966 2.574393 1.646624 1.646624 7 B 1.209768 1.209769 1.209767 2.244370 2.244370 8 N 2.293855 2.293854 2.293850 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244371 0.000000 8 N 1.018469 1.667718 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 -1.170255 0.032895 2 1 0 1.241480 0.556641 -1.029918 3 1 0 1.241474 0.613616 0.997024 4 1 0 -1.096489 0.950304 -0.026701 5 1 0 -1.096489 -0.498276 -0.809637 6 1 0 -1.096492 -0.452028 0.836337 7 5 0 0.936589 0.000000 0.000000 8 7 0 -0.731130 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935917 17.5067914 17.5067901 ********************************************************************** 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 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 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 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -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 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027571 -0.027571 0.338533 0.338533 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027571 4 H -0.017553 0.338533 5 H -0.017553 0.338533 6 H -0.017553 0.338533 7 B 3.582087 0.182973 8 N 0.182973 6.475572 Mulliken atomic charges: 1 1 H -0.116949 2 H -0.116949 3 H -0.116950 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 B 0.035458 8 N -0.591432 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315391 8 N 0.315391 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9165 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= -18.3850 YYY= 1.5859 ZZZ= 0.1340 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= -1.5859 YYZ= -0.1340 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= -0.7810 YYYZ= 0.0000 ZZZX= -0.0660 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.0660 ZZXY= 0.7809 N-N= 4.044270130004D+01 E-N=-2.729731437263D+02 KE= 8.236809166797D+01 1|1|UNPC-CHWS-274|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|MAW210|15-Nov-2012|0|| # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine symmetry=loose||NH3BH3 freq2||0,1|H,-1.2414467793,0.360796518,-1 .1137678951|H,-1.241472712,-1.1449343639,0.2443628794|H,-1.2415090259, 0.7841062352,0.8692979864|H,1.0964656431,-0.2929665449,0.9044452168|H, 1.0965207621,-0.6367330663,-0.7058956199|H,1.0964892665,0.9297450829,- 0.1984354751|B,-0.9365866071,-0.0000070387,-0.0000265768|N,0.731131452 6,0.0000111776,0.0000264843||Version=EM64W-G09RevC.01|State=1-A|HF=-83 .2246891|RMSD=4.152e-009|RMSF=1.175e-006|Dipole=2.1892757,0.0000239,0. 0000688|Quadrupole=-0.2652246,0.1326094,0.1326152,-0.0000021,-0.000012 1,0.0000005|PG=C01 [X(B1H6N1)]||@ AND HERE I AM, FOR ALL MY LORE, THE WRETCHED FOOL I WAS BEFORE. CALLED MASTER OF ARTS, AND DOCTOR TO BOOT, FOR TEN YEARS ALMOST I CONFUTE AND UP AND DOWN, WHEREVER IT GOES I DRAG MY STUDENTS BY THE NOSE -- AND SEE THAT FOR ALL OUR SCIENCE AND ART WE CAN KNOW NOTHING. IT BURNS MY HEART. -- FAUST Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 15 19:51:49 2012. 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=2,17=4,18=3,40=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: H:\desktop\3rdyearlab\Day 4\NH3BH3\NH3BH3 optimisation 2\NH3BH3_freq2\mwright_nh3bh3_freq2.chk ------------ NH3BH3 freq2 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.2414467793,0.360796518,-1.1137678951 H,0,-1.241472712,-1.1449343639,0.2443628794 H,0,-1.2415090259,0.7841062352,0.8692979864 H,0,1.0964656431,-0.2929665449,0.9044452168 H,0,1.0965207621,-0.6367330663,-0.7058956199 H,0,1.0964892665,0.9297450829,-0.1984354751 B,0,-0.9365866071,-0.0000070387,-0.0000265768 N,0,0.7311314526,0.0000111776,0.0000264843 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) 113.874 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 113.874 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 104.5974 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 113.874 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 104.5973 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 104.5971 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 107.8764 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 107.8763 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 111.0225 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 107.8763 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 111.0225 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 111.0226 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) 179.9993 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0006 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 59.9993 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0006 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 59.9994 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) 179.9994 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 59.9993 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 179.9993 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -60.0007 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 0.360797 -1.113768 2 1 0 -1.241473 -1.144934 0.244363 3 1 0 -1.241509 0.784106 0.869298 4 1 0 1.096466 -0.292967 0.904445 5 1 0 1.096521 -0.636733 -0.705896 6 1 0 1.096489 0.929745 -0.198435 7 5 0 -0.936587 -0.000007 -0.000027 8 7 0 0.731131 0.000011 0.000026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027744 0.000000 3 H 2.027743 2.027743 0.000000 4 H 3.156964 2.574396 2.574383 0.000000 5 H 2.574396 2.574388 3.156961 1.646625 0.000000 6 H 2.574389 3.156966 2.574393 1.646624 1.646624 7 B 1.209768 1.209769 1.209767 2.244370 2.244370 8 N 2.293855 2.293854 2.293850 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244371 0.000000 8 N 1.018469 1.667718 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.170718 -1.241480 2 1 0 -1.013871 0.585359 -1.241480 3 1 0 1.013871 0.585359 -1.241480 4 1 0 0.000000 0.950679 1.096489 5 1 0 -0.823312 -0.475339 1.096489 6 1 0 0.823312 -0.475339 1.096489 7 5 0 0.000000 0.000000 -0.936589 8 7 0 0.000000 0.000000 0.731130 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936207 17.5067847 17.5067847 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4426998268 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 40 20 NBsUse= 60 1.00D-06 NBFU= 40 20 Initial guess read from the checkpoint file: H:\desktop\3rdyearlab\Day 4\NH3BH3\NH3BH3 optimisation 2\NH3BH3_freq2\mwright_nh3bh3_freq2.chk B after Tr= 0.000000 0.000000 -0.000001 Rot= 0.707037 -0.009933 -0.707037 0.009933 Ang= 90.01 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) 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=2765124. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -83.2246890875 A.U. after 3 cycles Convg = 0.2343D-08 -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=2498714. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.39D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.50D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.99D-06 7.05D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.14D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.16D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.14D-08. Inverted reduced A of dimension 84 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. 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 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 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 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 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 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027571 -0.027571 0.338533 0.338533 0.338533 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027571 3 H 0.417381 -0.027571 4 H -0.017553 0.338533 5 H -0.017553 0.338533 6 H -0.017553 0.338533 7 B 3.582087 0.182973 8 N 0.182973 6.475572 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 0.035457 8 N -0.591432 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315391 8 N 0.315391 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235327 2 H -0.235329 3 H -0.235329 4 H 0.180657 5 H 0.180657 6 H 0.180657 7 B 0.527376 8 N -0.363360 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 -0.178609 8 N 0.178613 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5915 ZZZ= 18.3851 XYY= 0.0000 XXY= -1.5915 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6768 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044269982676D+01 E-N=-2.729731397713D+02 KE= 8.236809162893D+01 Symmetry A' KE= 7.822526619845D+01 Symmetry A" KE= 4.142825430474D+00 Exact polarizability: 24.102 0.000 24.101 0.000 0.000 22.944 Approx polarizability: 31.232 0.000 31.232 0.000 0.000 26.332 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.5256 -0.3643 -0.0554 0.0009 0.9756 1.0843 Low frequencies --- 263.2882 632.9538 638.4530 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 A2 A1 E Frequencies -- 263.2882 632.9538 638.4530 Red. masses -- 1.0078 5.0023 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0130 3.5475 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.00 0.00 0.03 0.29 0.15 0.00 0.00 2 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 0.12 0.02 -0.40 3 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 0.12 -0.02 0.40 4 1 0.45 0.00 0.00 0.00 0.00 -0.36 0.21 0.00 0.00 5 1 -0.22 0.39 0.00 0.00 0.00 -0.36 0.18 -0.02 0.51 6 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 0.18 0.02 -0.51 7 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.03 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.05 0.00 0.00 4 5 6 E E E Frequencies -- 638.4532 1069.1626 1069.1627 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5482 40.5054 40.5046 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.11 0.46 0.17 0.00 0.00 0.00 -0.04 0.63 2 1 -0.02 -0.14 -0.23 0.07 0.06 -0.55 -0.06 -0.14 -0.31 3 1 0.02 -0.14 -0.23 0.07 -0.06 0.55 0.06 -0.14 -0.31 4 1 0.00 -0.17 0.59 -0.13 0.00 0.00 0.00 0.07 -0.45 5 1 0.02 -0.20 -0.29 -0.08 0.03 -0.39 -0.03 0.11 0.22 6 1 -0.02 -0.20 -0.29 -0.08 -0.03 0.39 0.03 0.11 0.22 7 5 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 0.00 8 7 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 0.00 7 8 9 A1 E E Frequencies -- 1196.1845 1203.5374 1203.5375 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9635 3.4689 3.4691 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 3 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 7 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1328.7777 1676.0242 1676.0243 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6371 27.5658 27.5654 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2471.9619 2532.0706 2532.0710 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2218 4.2218 IR Inten -- 67.2011 231.2464 231.2405 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 E E Frequencies -- 3464.1243 3581.1752 3581.1752 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2612 8.2521 8.2521 IR Inten -- 2.5120 27.9584 27.9589 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 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 -- 24.55643 103.08810 103.08810 X 0.00000 0.96120 -0.27585 Y 0.00000 0.27585 0.96120 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52713 0.84019 0.84019 Rotational constants (GHZ): 73.49362 17.50678 17.50678 Zero-point vibrational energy 183974.5 (Joules/Mol) 43.97096 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.81 910.68 918.59 918.59 1538.28 (Kelvin) 1538.28 1721.04 1731.62 1731.62 1911.81 2411.42 2411.42 3556.60 3643.08 3643.08 4984.10 5152.51 5152.51 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= 0.047608 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= -83.177081 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 57.358 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.053 3.113 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126385D-21 -21.898306 -50.422712 Total V=0 0.215078D+11 10.332597 23.791683 Vib (Bot) 0.963684D-32 -32.016065 -73.719715 Vib (Bot) 1 0.736516D+00 -0.132818 -0.305824 Vib (V=0) 0.163997D+01 0.214837 0.494680 Vib (V=0) 1 0.139020D+01 0.143077 0.329448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192760D+04 3.285016 7.564030 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000213 0.000000349 -0.000001076 2 1 -0.000000213 -0.000001107 0.000000236 3 1 -0.000000213 0.000000758 0.000000840 4 1 0.000000913 -0.000000079 0.000000245 5 1 0.000000914 -0.000000173 -0.000000191 6 1 0.000000914 0.000000252 -0.000000054 7 5 0.000002741 0.000000000 0.000000000 8 7 -0.000004842 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004842 RMS 0.000001252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002101 RMS 0.000000667 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 --- 0.00171 0.03562 0.03562 0.04220 0.04220 Eigenvalues --- 0.08083 0.09029 0.09029 0.10269 0.15520 Eigenvalues --- 0.15520 0.19063 0.22180 0.22180 0.23118 Eigenvalues --- 0.44957 0.44957 0.45021 Angle between quadratic step and forces= 24.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00001 0.00001 2.28614 R2 2.28613 0.00000 0.00000 0.00001 0.00001 2.28614 R3 2.28613 0.00000 0.00000 0.00001 0.00001 2.28614 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 3.15153 0.00000 0.00000 -0.00002 -0.00002 3.15151 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 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 1.93772 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 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000015 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-5.317122D-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) 113.8739 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8739 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5974 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8739 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5974 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5974 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8764 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8764 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0225 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8764 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0225 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0225 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-274|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MAW210|15-Nov-2012|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ||NH3BH3 freq2||0,1|H,-1.2414467793,0.3607953475,-1.1137682743|H,-1.24 1473105,-1.1449341885,0.2443621552|H,-1.2415149917,0.7841060331,0.8692 969688|H,1.0964656433,-0.2929763778,0.9044420313|H,1.096521035,-0.6367 249382,-0.705901968|H,1.0964870211,0.929748155,-0.1984249545|B,-0.9365 866071,-0.0000074738,-0.000026635|N,0.7311314525,0.0000114641,0.000026 6878||Version=EM64W-G09RevC.01|State=1-A1|HF=-83.2246891|RMSD=2.343e-0 09|RMSF=1.252e-006|ZeroPoint=0.0700722|Thermal=0.0739167|Dipole=2.1892 773,0.0000249,0.00007|DipoleDeriv=-0.1963896,-0.004283,0.0132146,0.027 1258,-0.1330447,0.0881356,-0.0837376,0.0881335,-0.3765475,-0.1963899,0 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File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 15 19:52:34 2012.