Entering Link 1 = C:\G09W\l1.exe PID= 2968. 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 22-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\NH3BH3\NH3BH3_ALF_freq_II.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.09965 -0.35517 1.25604 H -0.19236 1.20695 1.19139 H -0.90034 -0.69188 1.27436 H -0.89301 0.28454 -1.10833 H 0.73083 0.55796 -1.12317 H 0.15602 -0.98376 -1.05581 B 0.00174 0.04021 0.93593 N -0.00135 -0.03139 -0.73059 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) 113.8742 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) 107.8683 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.027 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) 111.0284 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9981 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0009 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0013 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) -179.9995 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9995 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 1.099652 -0.355168 1.256042 2 1 0 -0.192364 1.206954 1.191388 3 1 0 -0.900335 -0.691878 1.274359 4 1 0 -0.893005 0.284539 -1.108332 5 1 0 0.730829 0.557955 -1.123168 6 1 0 0.156015 -0.983756 -1.055811 7 5 0 0.001736 0.040212 0.935934 8 7 0 -0.001353 -0.031386 -0.730593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028228 0.000000 3 H 2.028215 2.028218 0.000000 4 H 3.157558 2.574968 2.575007 0.000000 5 H 2.574969 2.575006 3.157675 1.646758 0.000000 6 H 2.574925 3.157607 2.575026 1.646746 1.646761 7 B 1.210047 1.210049 1.210049 2.244834 2.244891 8 N 2.294290 2.294337 2.294396 1.018596 1.018591 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 -1.243859 -0.412676 1.093405 2 1 0 -1.241354 1.155394 -0.193010 3 1 0 -1.240009 -0.742705 -0.907776 4 1 0 1.098523 0.335033 -0.887592 5 1 0 1.095360 0.603024 0.737211 6 1 0 1.096461 -0.938092 0.156880 7 5 0 -0.936797 0.000003 -0.001869 8 7 0 0.731266 0.000001 0.001461 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4680876 17.4993385 17.4993311 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 40.4350553864 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) = -83.2246888710 A.U. after 10 cycles Convg = 0.9685D-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 1.54899 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 2.69150 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 0.766729 -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 0.418972 -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 0.338484 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 0.338484 5 H -0.017533 0.338490 6 H -0.017535 0.338486 7 B 3.582090 0.182849 8 N 0.182849 6.475913 Mulliken atomic charges: 1 1 H -0.116966 2 H -0.116960 3 H -0.116952 4 H 0.302272 5 H 0.302275 6 H 0.302273 7 B 0.035639 8 N -0.591583 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= 5.5651 Y= -0.0001 Z= 0.0109 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5751 XY= 0.0000 XZ= -0.0009 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1777 XY= 0.0000 XZ= -0.0009 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3934 YYY= -1.4044 ZZZ= -0.7015 XYY= 8.1072 XXY= 0.0000 XXZ= 0.0045 XZZ= 8.1102 YZZ= 1.4042 YYZ= 0.7657 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7223 YYYY= -34.2965 ZZZZ= -34.2997 XXXY= 0.0002 XXXZ= -0.0719 YYYX= -0.6918 YYYZ= -0.0013 ZZZX= -0.4417 ZZZY= 0.0042 XXYY= -23.5248 XXZZ= -23.5220 YYZZ= -11.4308 XXYZ= -0.0025 YYXZ= 0.3453 ZZXY= 0.6919 N-N= 4.043505538640D+01 E-N=-2.729566797499D+02 KE= 8.236641006105D+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 -0.000111172 0.000040508 -0.000037074 2 1 0.000020165 -0.000119141 -0.000034806 3 1 0.000091555 0.000073781 -0.000048912 4 1 0.000087934 -0.000028552 0.000047410 5 1 -0.000068333 -0.000054687 0.000052417 6 1 -0.000013493 0.000094168 0.000044810 7 5 0.000008159 0.000003382 0.000022721 8 7 -0.000014815 -0.000009460 -0.000046565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119141 RMS 0.000058715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126543 RMS 0.000056805 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 0.44564 RFO step: Lambda=-3.28808223D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029395 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 -0.00013 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 0.00006 0.00006 1.98756 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 0.00007 0.00007 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 1.88269 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 0.00004 0.00004 -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 -1.04718 D5 1.04717 0.00000 0.00000 0.00005 0.00005 1.04722 D6 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D7 1.04717 0.00000 0.00000 0.00004 0.00004 1.04721 D8 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D9 -1.04717 0.00000 0.00000 -0.00001 -0.00001 -1.04718 Item Value Threshold Converged? Maximum Force 0.000127 0.000015 NO RMS Force 0.000057 0.000010 NO Maximum Displacement 0.000631 0.000060 NO RMS Displacement 0.000294 0.000040 NO Predicted change in Energy=-1.644041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.099439 -0.355077 1.255813 2 1 0 -0.192324 1.206702 1.191128 3 1 0 -0.900130 -0.691742 1.274025 4 1 0 -0.892929 0.284535 -1.108080 5 1 0 0.730755 0.557893 -1.122892 6 1 0 0.155980 -0.983663 -1.055555 7 5 0 0.001759 0.040212 0.935821 8 7 0 -0.001375 -0.031388 -0.730441 --------------------------------------------------------------------- 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 3.156997 2.574412 2.574411 0.000000 5 H 2.574429 2.574435 3.156990 1.646601 0.000000 6 H 2.574424 3.156992 2.574399 1.646602 1.646602 7 B 1.209773 1.209772 1.209770 2.244481 2.244488 8 N 2.293856 2.293852 2.293842 1.018474 1.018472 6 7 8 6 H 0.000000 7 B 2.244479 0.000000 8 N 1.018473 1.667803 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 -1.241451 -1.005301 0.600021 2 1 0 -1.241445 1.022290 0.570596 3 1 0 -1.241434 -0.016988 -1.170626 4 1 0 1.096545 0.816323 -0.487221 5 1 0 1.096556 0.013782 0.950563 6 1 0 1.096542 -0.830106 -0.463350 7 5 0 -0.936661 0.000001 0.000001 8 7 0 0.731142 0.000000 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4919987 17.5056278 17.5056118 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 40.4418779120 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) = -83.2246891023 A.U. after 9 cycles Convg = 0.5502D-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 -0.000003908 0.000002048 0.000006366 2 1 0.000000909 -0.000003132 0.000007084 3 1 0.000002337 0.000002370 0.000006639 4 1 0.000000447 0.000000037 0.000005301 5 1 0.000001293 0.000001129 0.000005170 6 1 0.000000272 0.000000330 0.000004764 7 5 0.000000170 -0.000001883 -0.000033483 8 7 -0.000001519 -0.000000899 -0.000001840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033483 RMS 0.000007605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013409 RMS 0.000005513 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= -2.31D-07 DEPred=-1.64D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.15D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06603 0.06604 Eigenvalues --- 0.15524 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16240 0.19062 0.23940 0.23946 0.24361 Eigenvalues --- 0.44516 0.44563 0.44666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.11642246D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02678 -0.02678 Iteration 1 RMS(Cart)= 0.00003172 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 0.00006 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 0.00007 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 1.88275 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 -0.00001 0.00000 -0.00003 -0.00004 1.93773 A12 1.93775 0.00000 0.00000 -0.00002 -0.00003 1.93772 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04720 D3 1.04721 0.00000 0.00000 -0.00001 -0.00002 1.04719 D4 -1.04718 0.00000 0.00000 -0.00002 -0.00002 -1.04720 D5 1.04722 0.00000 0.00000 -0.00002 -0.00002 1.04720 D6 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D7 1.04721 0.00000 0.00000 -0.00002 -0.00001 1.04719 D8 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D9 -1.04718 0.00000 0.00000 -0.00002 -0.00002 -1.04720 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000112 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-2.665865D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.099410 -0.355071 1.255825 2 1 0 -0.192310 1.206676 1.191144 3 1 0 -0.900114 -0.691719 1.274041 4 1 0 -0.892939 0.284529 -1.108070 5 1 0 0.730756 0.557906 -1.122877 6 1 0 0.155990 -0.983668 -1.055547 7 5 0 0.001758 0.040209 0.935762 8 7 0 -0.001376 -0.031390 -0.730459 --------------------------------------------------------------------- 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 2.574417 2.574406 0.000000 5 H 2.574423 2.574421 3.156979 1.646615 0.000000 6 H 2.574415 3.156983 2.574407 1.646613 1.646614 7 B 1.209763 1.209764 1.209762 2.244420 2.244425 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 1.667762 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 -1.241481 -0.993618 0.619121 2 1 0 -1.241481 1.032987 0.550933 3 1 0 -1.241470 -0.039369 -1.170060 4 1 0 1.096515 0.806856 -0.502756 5 1 0 1.096520 0.031970 0.950135 6 1 0 1.096515 -0.838826 -0.447381 7 5 0 -0.936621 0.000000 0.000000 8 7 0 0.731141 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936710 17.5061488 17.5061439 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 40.4423197985 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) = -83.2246891062 A.U. after 7 cycles Convg = 0.1223D-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 0.000001744 -0.000000482 0.000002212 2 1 -0.000000270 0.000002052 0.000002155 3 1 -0.000001745 -0.000001229 0.000002284 4 1 -0.000001031 0.000000537 0.000001134 5 1 0.000000960 0.000000810 0.000001464 6 1 0.000000415 -0.000000997 0.000000993 7 5 -0.000000174 -0.000001020 -0.000016028 8 7 0.000000101 0.000000329 0.000005785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016028 RMS 0.000003691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000009398 RMS 0.000002290 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= -3.83D-09 DEPred=-2.67D-09 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.89D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05422 0.05428 0.06590 0.06603 Eigenvalues --- 0.09999 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16100 0.19677 0.23946 0.23948 0.26104 Eigenvalues --- 0.44563 0.44585 0.45114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-4.23807718D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.44799 -0.45577 0.00778 Iteration 1 RMS(Cart)= 0.00002066 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 0.00000 -0.00001 3.14158 D2 -1.04720 0.00000 -0.00001 -0.00001 -0.00001 -1.04721 D3 1.04719 0.00000 -0.00001 -0.00001 -0.00001 1.04718 D4 -1.04720 0.00000 -0.00001 -0.00001 -0.00001 -1.04721 D5 1.04720 0.00000 -0.00001 -0.00001 -0.00002 1.04718 D6 -3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14158 D7 1.04719 0.00000 -0.00001 -0.00001 -0.00001 1.04718 D8 3.14159 0.00000 -0.00001 -0.00001 -0.00001 3.14158 D9 -1.04720 0.00000 -0.00001 -0.00001 -0.00002 -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 0.000021 0.000040 YES Predicted change in Energy=-6.399020D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.099404 -0.355074 1.255817 2 1 0 -0.192301 1.206673 1.191135 3 1 0 -0.900117 -0.691712 1.274037 4 1 0 -0.892947 0.284525 -1.108051 5 1 0 0.730756 0.557916 -1.122854 6 1 0 0.156000 -0.983671 -1.055531 7 5 0 0.001757 0.040206 0.935722 8 7 0 -0.001377 -0.031391 -0.730456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027743 2.027743 0.000000 4 H 3.156964 2.574397 2.574380 0.000000 5 H 2.574399 2.574387 3.156961 1.646625 0.000000 6 H 2.574388 3.156966 2.574396 1.646624 1.646623 7 B 1.209768 1.209769 1.209767 2.244370 2.244371 8 N 2.293855 2.293854 2.293850 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244372 0.000000 8 N 1.018469 1.667719 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 -1.151325 -0.212204 2 1 0 -1.241480 0.391890 1.103178 3 1 0 -1.241474 0.759437 -0.890976 4 1 0 1.096489 0.934934 0.172304 5 1 0 1.096490 -0.616687 0.723525 6 1 0 1.096492 -0.318248 -0.895828 7 5 0 -0.936589 0.000000 0.000000 8 7 0 0.731130 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935947 17.5067857 17.5067841 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 40.4426983478 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) = -83.2246890428 A.U. after 9 cycles Convg = 0.6374D-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 0.000000841 -0.000000335 0.000000194 2 1 -0.000000085 0.000000302 0.000000262 3 1 -0.000000740 -0.000000524 0.000000616 4 1 -0.000000551 0.000000301 -0.000000983 5 1 0.000000064 0.000000228 -0.000001099 6 1 -0.000000042 -0.000000295 -0.000000818 7 5 -0.000000006 0.000000386 -0.000002901 8 7 0.000000520 -0.000000064 0.000004729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004729 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001835 RMS 0.000000613 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= 6.33D-08 DEPred=-6.40D-10 R=-9.90D+01 Trust test=-9.90D+01 RLast= 1.19D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 Eigenvalues --- 0.00230 0.05420 0.05430 0.06585 0.06603 Eigenvalues --- 0.09054 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16690 0.20648 0.23939 0.23987 0.24105 Eigenvalues --- 0.44551 0.44588 0.44638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.46384209D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.16434 -0.20259 0.03521 0.00305 Iteration 1 RMS(Cart)= 0.00000252 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 0.00001 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 3.15153 0.00000 -0.00001 -0.00001 -0.00002 3.15152 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 0.00000 0.00001 1.82557 A7 1.88280 0.00000 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 1.93771 A12 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 D1 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14157 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-3.080213D-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) 111.0224 -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) 179.999 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0009 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9991 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0009 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9991 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9991 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.999 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9991 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.099404 -0.355074 1.255817 2 1 0 -0.192301 1.206673 1.191135 3 1 0 -0.900117 -0.691712 1.274037 4 1 0 -0.892947 0.284525 -1.108051 5 1 0 0.730756 0.557916 -1.122854 6 1 0 0.156000 -0.983671 -1.055531 7 5 0 0.001757 0.040206 0.935722 8 7 0 -0.001377 -0.031391 -0.730456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027743 2.027743 0.000000 4 H 3.156964 2.574397 2.574380 0.000000 5 H 2.574399 2.574387 3.156961 1.646625 0.000000 6 H 2.574388 3.156966 2.574396 1.646624 1.646623 7 B 1.209768 1.209769 1.209767 2.244370 2.244371 8 N 2.293855 2.293854 2.293850 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244372 0.000000 8 N 1.018469 1.667719 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 -1.151325 -0.212204 2 1 0 -1.241480 0.391890 1.103178 3 1 0 -1.241474 0.759437 -0.890976 4 1 0 1.096489 0.934934 0.172304 5 1 0 1.096490 -0.616687 0.723525 6 1 0 1.096492 -0.318248 -0.895828 7 5 0 -0.936589 0.000000 0.000000 8 7 0 0.731130 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935947 17.5067857 17.5067841 ********************************************************************** 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 0.78883 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 0.766685 -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 6.475573 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 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= 1.3595 ZZZ= -0.8275 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= -1.3595 YYZ= 0.8275 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6767 YYYY= -34.2846 ZZZZ= -34.2846 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.6695 YYYZ= 0.0000 ZZZX= -0.4075 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.4075 ZZXY= -0.6695 N-N= 4.044269834785D+01 E-N=-2.729731390556D+02 KE= 8.236809192998D+01 1|1|UNPC-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|ALF10|22-Feb-2013|0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|H,1.0994043301,-0.3550744902,1.25581665 89|H,-0.1923011371,1.2066734799,1.1911349057|H,-0.9001169322,-0.691711 5866,1.2740374567|H,-0.8929470284,0.2845246817,-1.1080511021|H,0.73075 58422,0.5579163044,-1.1228542612|H,0.1560002927,-0.9836713075,-1.05553 09695|B,0.0017566153,0.0402062281,0.9357221382|N,-0.0013769827,-0.0313 913099,-0.7304558267||Version=EM64W-G09RevC.01|State=1-A|HF=-83.224689 |RMSD=6.374e-009|RMSF=1.239e-006|Dipole=-0.0041129,-0.093989,-2.187252 8|Quadrupole=0.1326139,0.131876,-0.2644899,-0.0000325,-0.0007471,-0.01 70621|PG=C01 [X(B1H6N1)]||@ We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill There are more things in heaven and earth, Horatio, than are dreamt of in your philosophy. -- Hamlet, Act I, Scene 5 The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 16:42:32 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\alf10\3rdyearlab\NH3BH3\NH3BH3_ALF_freq_II.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,1.0994043301,-0.3550744902,1.2558166589 H,0,-0.1923011371,1.2066734799,1.1911349057 H,0,-0.9001169322,-0.6917115866,1.2740374567 H,0,-0.8929470284,0.2845246817,-1.1080511021 H,0,0.7307558422,0.5579163044,-1.1228542612 H,0,0.1560002927,-0.9836713075,-1.0555309695 B,0,0.0017566153,0.0402062281,0.9357221382 N,0,-0.0013769827,-0.0313913099,-0.7304558267 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) 111.0224 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) 179.999 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0009 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 59.9991 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0009 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 59.9991 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) 179.9991 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 59.999 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 179.9991 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -60.001 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 1.099404 -0.355074 1.255817 2 1 0 -0.192301 1.206673 1.191135 3 1 0 -0.900117 -0.691712 1.274037 4 1 0 -0.892947 0.284525 -1.108051 5 1 0 0.730756 0.557916 -1.122854 6 1 0 0.156000 -0.983671 -1.055531 7 5 0 0.001757 0.040206 0.935722 8 7 0 -0.001377 -0.031391 -0.730456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027743 0.000000 3 H 2.027743 2.027743 0.000000 4 H 3.156964 2.574397 2.574380 0.000000 5 H 2.574399 2.574387 3.156961 1.646625 0.000000 6 H 2.574388 3.156966 2.574396 1.646624 1.646623 7 B 1.209768 1.209769 1.209767 2.244370 2.244371 8 N 2.293855 2.293854 2.293850 1.018469 1.018469 6 7 8 6 H 0.000000 7 B 2.244372 0.000000 8 N 1.018469 1.667719 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 -1.151325 -0.212204 2 1 0 -1.241480 0.391890 1.103178 3 1 0 -1.241474 0.759437 -0.890976 4 1 0 1.096489 0.934934 0.172304 5 1 0 1.096490 -0.616687 0.723525 6 1 0 1.096492 -0.318248 -0.895828 7 5 0 -0.936589 0.000000 0.000000 8 7 0 0.731130 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935947 17.5067857 17.5067841 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 40.4426983478 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\alf10\3rdyearlab\NH3BH3\NH3BH3_ALF_freq_II.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) = -83.2246890428 A.U. after 1 cycles Convg = 0.4278D-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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.93D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.23D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.42D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.00D-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 0.78883 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 0.766685 -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 6.475573 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 -0.235333 2 H -0.235329 3 H -0.235330 4 H 0.180658 5 H 0.180657 6 H 0.180659 7 B 0.527378 8 N -0.363359 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 -0.178615 8 N 0.178615 Sum of APT charges= 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= 1.3595 ZZZ= -0.8275 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= -1.3595 YYZ= 0.8275 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6767 YYYY= -34.2846 ZZZZ= -34.2846 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.6695 YYYZ= 0.0000 ZZZX= -0.4075 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.4075 ZZXY= -0.6695 N-N= 4.044269834785D+01 E-N=-2.729731387171D+02 KE= 8.236809179600D+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 --- -5.7859 -2.9340 -0.8019 -0.0011 -0.0011 -0.0010 Low frequencies --- 263.3698 632.9551 638.4070 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 -- 263.3698 632.9551 638.4070 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1807 0.2510 IR Inten -- 0.0000 14.0124 3.5473 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.07 0.36 0.29 0.03 0.01 -0.11 0.00 0.15 2 1 0.00 0.34 -0.12 0.29 -0.01 -0.03 0.44 -0.01 0.11 3 1 0.00 -0.28 -0.24 0.29 -0.02 0.02 -0.33 0.03 0.13 4 1 0.00 -0.08 0.44 -0.36 0.00 0.00 -0.14 0.00 0.21 5 1 0.00 -0.34 -0.29 -0.36 0.00 0.00 -0.42 0.03 0.19 6 1 0.00 0.42 -0.15 -0.36 0.00 0.00 0.56 0.00 0.18 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.00 -0.03 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.00 -0.05 4 5 6 A A A Frequencies -- 638.4463 1069.1576 1069.1585 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5463 40.5078 40.5056 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 -0.11 0.02 0.60 -0.03 -0.06 -0.20 0.04 -0.15 2 1 -0.13 -0.15 0.02 -0.47 -0.11 0.01 -0.41 0.11 -0.07 3 1 -0.32 -0.13 -0.02 -0.12 -0.13 -0.10 0.62 0.00 -0.05 4 1 0.57 -0.18 0.02 -0.42 0.06 0.05 0.15 -0.04 0.11 5 1 -0.41 -0.19 -0.01 0.09 0.10 0.07 -0.44 -0.03 0.07 6 1 -0.16 -0.21 0.02 0.34 0.10 0.02 0.29 -0.08 0.07 7 5 0.00 0.03 0.00 0.00 0.12 0.07 0.00 -0.07 0.12 8 7 0.00 0.05 0.00 0.00 -0.09 -0.05 0.00 0.05 -0.09 7 8 9 A A A Frequencies -- 1196.1894 1203.5405 1203.5499 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9725 3.4670 3.4702 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.17 -0.03 0.27 -0.08 -0.26 0.09 -0.17 0.69 2 1 0.55 0.06 0.16 -0.06 0.69 -0.27 -0.28 -0.18 -0.07 3 1 0.55 0.11 -0.13 -0.21 0.31 0.40 0.19 0.49 0.30 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 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 6 1 -0.02 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 7 5 -0.11 0.00 0.00 0.00 -0.07 0.01 0.00 -0.01 -0.07 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 -- 1328.7620 1676.0260 1676.0327 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2266 1.7470 1.7470 IR Inten -- 113.6258 27.5651 27.5689 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 2 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.01 4 1 0.53 -0.21 -0.04 0.23 -0.03 -0.47 0.17 -0.20 0.57 5 1 0.53 0.14 -0.16 -0.26 0.13 0.29 0.11 0.56 0.41 6 1 0.53 0.07 0.20 0.04 0.71 -0.23 -0.28 0.04 -0.17 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 -0.05 0.03 0.00 -0.03 -0.05 13 14 15 A A A Frequencies -- 2471.9944 2532.0887 2532.0985 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2219 IR Inten -- 67.2019 231.2507 231.2490 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.55 0.10 0.14 0.51 0.08 0.16 0.58 0.12 2 1 0.15 -0.19 -0.53 -0.21 0.25 0.72 0.04 -0.07 -0.14 3 1 0.15 -0.36 0.42 0.07 -0.17 0.18 -0.20 0.48 -0.57 4 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 -0.05 -0.09 0.00 -0.09 0.05 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 -- 3464.0909 3581.1393 3581.1557 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2519 8.2520 IR Inten -- 2.5119 27.9597 27.9594 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 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.18 0.54 0.10 0.25 0.66 0.11 0.14 0.36 0.08 5 1 0.18 -0.36 0.42 -0.01 0.00 -0.02 -0.28 0.49 -0.58 6 1 0.18 -0.18 -0.52 -0.24 0.21 0.62 0.15 -0.15 -0.37 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 -0.06 -0.05 0.00 -0.05 0.06 ------------------- - 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 -- 24.55644 103.08810 103.08811 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) 3.52713 0.84019 0.84019 Rotational constants (GHZ): 73.49359 17.50679 17.50678 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: 378.93 910.68 918.52 918.58 1538.28 (Kelvin) 1538.28 1721.05 1731.62 1731.64 1911.79 2411.42 2411.43 3556.64 3643.11 3643.12 4984.05 5152.45 5152.48 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 0.379078D-21 -21.421272 -49.324301 Total V=0 0.645144D+11 10.809656 24.890154 Vib (Bot) 0.963490D-32 -32.016153 -73.719917 Vib (Bot) 1 0.736258D+00 -0.132970 -0.306174 Vib (V=0) 0.163974D+01 0.214775 0.494539 Vib (V=0) 1 0.138999D+01 0.143011 0.329294 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578279D+04 3.762138 8.662642 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000838 -0.000000334 0.000000193 2 1 -0.000000084 0.000000299 0.000000261 3 1 -0.000000738 -0.000000521 0.000000615 4 1 -0.000000551 0.000000300 -0.000000983 5 1 0.000000062 0.000000228 -0.000001099 6 1 -0.000000041 -0.000000293 -0.000000819 7 5 -0.000000006 0.000000386 -0.000002897 8 7 0.000000520 -0.000000064 0.000004730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004730 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001834 RMS 0.000000612 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 --- 0.15521 0.19063 0.22181 0.22181 0.23118 Eigenvalues --- 0.44956 0.44956 0.45021 Angle between quadratic step and forces= 22.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000360 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 0.00001 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 3.15153 0.00000 0.00000 -0.00002 -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 -0.00001 -0.00001 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 -0.00001 -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 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D2 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D3 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D4 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 D5 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 1.04718 0.00000 0.00000 0.00000 0.00000 1.04718 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D9 -1.04721 0.00000 0.00000 0.00000 0.00000 -1.04721 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000013 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-5.007683D-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) 111.0224 -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) 179.999 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0009 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9991 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0009 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9991 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9991 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.999 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9991 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-267|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ALF10|22-Feb-2013|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq| |Title Card Required||0,1|H,1.0994043301,-0.3550744902,1.2558166589|H, -0.1923011371,1.2066734799,1.1911349057|H,-0.9001169322,-0.6917115866, 1.2740374567|H,-0.8929470284,0.2845246817,-1.1080511021|H,0.7307558422 ,0.5579163044,-1.1228542612|H,0.1560002927,-0.9836713075,-1.0555309695 |B,0.0017566153,0.0402062281,0.9357221382|N,-0.0013769827,-0.031391309 9,-0.7304558267||Version=EM64W-G09RevC.01|State=1-A|HF=-83.224689|RMSD =4.278e-010|RMSF=1.238e-006|ZeroPoint=0.0700722|Thermal=0.0739167|Dipo le=-0.0041129,-0.093989,-2.1872528|DipoleDeriv=-0.3686126,0.0947076,-0 .0863144,0.0988743,-0.1401357,0.0281314,0.009105,-0.0074471,-0.1972518 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YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 1 minutes 25.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 16:43:58 2013.