Entering Link 1 = C:\G09W\l1.exe PID= 4176. 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 17-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\3rdyearlab\BH3NH3\BH3NH3_FREQ_2_SL2010.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; ----------- BH3NH3 FREQ ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.09685 0.3905 -0.86684 H -1.09676 -0.946 0.09528 H -1.09678 0.55549 0.77161 H 1.24181 -0.48122 1.06754 H 1.2418 -0.68393 -0.95051 H 1.24175 1.16516 -0.11702 B 0.93677 0.00001 -0.00001 N -0.73126 -0.00001 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0186 estimate D2E/DX2 ! ! R2 R(2,8) 1.0186 estimate D2E/DX2 ! ! R3 R(3,8) 1.0186 estimate D2E/DX2 ! ! R4 R(4,7) 1.2101 estimate D2E/DX2 ! ! R5 R(5,7) 1.2101 estimate D2E/DX2 ! ! R6 R(6,7) 1.2101 estimate D2E/DX2 ! ! R7 R(7,8) 1.668 estimate D2E/DX2 ! ! A1 A(4,7,5) 113.8694 estimate D2E/DX2 ! ! A2 A(4,7,6) 113.8721 estimate D2E/DX2 ! ! A3 A(4,7,8) 104.6003 estimate D2E/DX2 ! ! A4 A(5,7,6) 113.8748 estimate D2E/DX2 ! ! A5 A(5,7,8) 104.6003 estimate D2E/DX2 ! ! A6 A(6,7,8) 104.5984 estimate D2E/DX2 ! ! A7 A(1,8,2) 107.87 estimate D2E/DX2 ! ! A8 A(1,8,3) 107.8652 estimate D2E/DX2 ! ! A9 A(1,8,7) 111.0329 estimate D2E/DX2 ! ! A10 A(2,8,3) 107.8696 estimate D2E/DX2 ! ! A11 A(2,8,7) 111.0286 estimate D2E/DX2 ! ! A12 A(3,8,7) 111.0291 estimate D2E/DX2 ! ! D1 D(4,7,8,1) -179.9867 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -59.9839 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.016 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9892 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.0137 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9864 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 60.0135 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -179.9836 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -59.9837 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 -1.096853 0.390504 -0.866840 2 1 0 -1.096761 -0.946002 0.095275 3 1 0 -1.096783 0.555488 0.771612 4 1 0 1.241814 -0.481219 1.067540 5 1 0 1.241802 -0.683929 -0.950511 6 1 0 1.241745 1.165157 -0.117020 7 5 0 0.936772 0.000012 -0.000010 8 7 0 -0.731260 -0.000008 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646789 0.000000 3 H 1.646738 1.646786 0.000000 4 H 3.157703 2.574928 2.575145 0.000000 5 H 2.575017 2.575117 3.157664 2.028206 0.000000 6 H 2.575142 3.157637 2.574893 2.028235 2.028257 7 B 2.244885 2.244834 2.244839 1.210081 1.210071 8 N 1.018611 1.018613 1.018612 2.294391 2.294382 6 7 8 6 H 0.000000 7 B 1.210067 0.000000 8 N 2.294352 1.668032 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 -1.096853 0.385743 -0.868969 2 1 0 -1.096761 -0.945465 0.100463 3 1 0 -1.096783 0.559712 0.768553 4 1 0 1.241814 -0.475356 1.070164 5 1 0 1.241802 -0.689133 -0.946745 6 1 0 1.241745 1.164497 -0.123410 7 5 0 0.936772 0.000012 -0.000010 8 7 0 -0.731260 -0.000008 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4670099 17.4995463 17.4994113 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 40.4348633045 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) = -83.2246888837 A.U. after 11 cycles Convg = 0.3715D-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 -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18569 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65295 0.66861 0.78871 0.80132 Alpha virt. eigenvalues -- 0.80132 0.88737 0.95652 0.95654 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54900 1.54901 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76070 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27027 2.29435 Alpha virt. eigenvalues -- 2.44306 2.44307 2.44801 2.69147 2.69150 Alpha virt. eigenvalues -- 2.72446 2.90637 2.90641 3.04012 3.16335 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418973 -0.021356 -0.021360 0.003400 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021356 -0.001440 -0.001438 0.003400 3 H -0.021360 -0.021356 0.418973 -0.001438 0.003400 -0.001440 4 H 0.003400 -0.001440 -0.001438 0.766721 -0.020041 -0.020037 5 H -0.001440 -0.001438 0.003400 -0.020041 0.766713 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020037 -0.020034 0.766718 7 B -0.017535 -0.017537 -0.017537 0.417338 0.417340 0.417338 8 N 0.338483 0.338482 0.338483 -0.027542 -0.027543 -0.027547 7 8 1 H -0.017535 0.338483 2 H -0.017537 0.338482 3 H -0.017537 0.338483 4 H 0.417338 -0.027542 5 H 0.417340 -0.027543 6 H 0.417338 -0.027547 7 B 3.582111 0.182859 8 N 0.182859 6.475899 Mulliken atomic charges: 1 1 H 0.302274 2 H 0.302279 3 H 0.302276 4 H -0.116959 5 H -0.116956 6 H -0.116961 7 B 0.035621 8 N -0.591574 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315255 8 N 0.315255 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5654 Y= 0.0000 Z= 0.0001 Tot= 5.5654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5754 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3554 YY= 0.1779 ZZ= 0.1776 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3945 YYY= -1.5127 ZZZ= -0.4965 XYY= -8.1090 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1089 YZZ= 1.5123 YYZ= 0.4967 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7239 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0003 XXXZ= 0.0003 YYYX= 0.7449 YYYZ= 0.0000 ZZZX= 0.2452 ZZZY= 0.0000 XXYY= -23.5237 XXZZ= -23.5237 YYZZ= -11.4324 XXYZ= -0.0001 YYXZ= -0.2452 ZZXY= -0.7451 N-N= 4.043486330448D+01 E-N=-2.729561627776D+02 KE= 8.236627259506D+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 0.000056755 -0.000045819 0.000090502 2 1 0.000051836 0.000106332 -0.000011866 3 1 0.000054564 -0.000064603 -0.000079662 4 1 -0.000050846 0.000055361 -0.000117606 5 1 -0.000047877 0.000076257 0.000101119 6 1 -0.000044796 -0.000125458 0.000010253 7 5 0.000045720 -0.000002676 0.000003725 8 7 -0.000065357 0.000000605 0.000003534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125458 RMS 0.000065575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138566 RMS 0.000062147 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 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19631 0.23944 0.23945 0.23945 Eigenvalues --- 0.44560 0.44560 0.44560 RFO step: Lambda=-3.89474241D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033467 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92490 -0.00011 0.00000 -0.00026 -0.00026 1.92464 R2 1.92490 -0.00012 0.00000 -0.00027 -0.00027 1.92463 R3 1.92490 -0.00012 0.00000 -0.00026 -0.00026 1.92464 R4 2.28672 -0.00014 0.00000 -0.00058 -0.00058 2.28614 R5 2.28670 -0.00013 0.00000 -0.00056 -0.00056 2.28614 R6 2.28670 -0.00013 0.00000 -0.00056 -0.00056 2.28614 R7 3.15212 -0.00010 0.00000 -0.00050 -0.00050 3.15163 A1 1.98740 0.00002 0.00000 0.00012 0.00012 1.98752 A2 1.98744 0.00002 0.00000 0.00010 0.00010 1.98754 A3 1.82562 -0.00002 0.00000 -0.00015 -0.00015 1.82547 A4 1.98749 0.00001 0.00000 0.00007 0.00007 1.98756 A5 1.82562 -0.00002 0.00000 -0.00013 -0.00013 1.82549 A6 1.82559 -0.00001 0.00000 -0.00010 -0.00010 1.82549 A7 1.88269 0.00001 0.00000 0.00006 0.00006 1.88274 A8 1.88260 0.00002 0.00000 0.00013 0.00013 1.88273 A9 1.93789 -0.00002 0.00000 -0.00010 -0.00010 1.93779 A10 1.88268 0.00001 0.00000 0.00006 0.00006 1.88274 A11 1.93781 -0.00001 0.00000 -0.00006 -0.00006 1.93776 A12 1.93782 -0.00001 0.00000 -0.00007 -0.00007 1.93775 D1 -3.14136 0.00000 0.00000 -0.00017 -0.00017 -3.14153 D2 -1.04692 0.00000 0.00000 -0.00021 -0.00021 -1.04713 D3 1.04748 0.00000 0.00000 -0.00022 -0.00022 1.04726 D4 -1.04701 0.00000 0.00000 -0.00016 -0.00016 -1.04717 D5 1.04744 0.00000 0.00000 -0.00019 -0.00019 1.04724 D6 -3.14136 0.00000 0.00000 -0.00020 -0.00020 -3.14156 D7 1.04743 0.00000 0.00000 -0.00018 -0.00018 1.04726 D8 -3.14131 0.00000 0.00000 -0.00021 -0.00021 -3.14152 D9 -1.04691 0.00000 0.00000 -0.00022 -0.00022 -1.04714 Item Value Threshold Converged? Maximum Force 0.000139 0.000015 NO RMS Force 0.000062 0.000010 NO Maximum Displacement 0.000638 0.000060 NO RMS Displacement 0.000335 0.000040 NO Predicted change in Energy=-1.947371D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096544 0.390544 -0.866713 2 1 0 -1.096484 -0.945905 0.095154 3 1 0 -1.096496 0.555321 0.771616 4 1 0 1.241477 -0.481022 1.067349 5 1 0 1.241479 -0.683842 -0.950264 6 1 0 1.241459 1.164898 -0.117095 7 5 0 0.936677 0.000017 -0.000009 8 7 0 -0.731092 -0.000008 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646598 0.000000 3 H 1.646595 1.646597 0.000000 4 H 3.156986 2.574362 2.574409 0.000000 5 H 2.574419 2.574422 3.156980 2.027782 0.000000 6 H 2.574453 3.156979 2.574379 2.027798 2.027809 7 B 2.244476 2.244452 2.244451 1.209775 1.209773 8 N 1.018474 1.018473 1.018475 2.293822 2.293835 6 7 8 6 H 0.000000 7 B 1.209773 0.000000 8 N 2.293835 1.667768 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 -1.096566 0.311258 -0.898257 2 1 0 -1.096531 -0.933551 0.179581 3 1 0 -1.096531 0.622289 0.718695 4 1 0 1.241426 -0.383384 1.106194 5 1 0 1.241444 -0.766317 -0.885102 6 1 0 1.241439 1.149689 -0.221077 7 5 0 0.936641 0.000004 -0.000004 8 7 0 -0.731127 -0.000001 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4922461 17.5061272 17.5060850 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 40.4421706885 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) = -83.2246890413 A.U. after 8 cycles Convg = 0.1485D-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 0.000006547 -0.000000194 -0.000000646 2 1 0.000005018 -0.000001470 -0.000000147 3 1 0.000005676 -0.000000831 -0.000000041 4 1 0.000006499 0.000002920 -0.000003891 5 1 0.000006231 0.000003613 0.000002671 6 1 0.000006487 -0.000004460 -0.000000427 7 5 -0.000026229 -0.000001929 0.000001485 8 7 -0.000010229 0.000002351 0.000000996 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026229 RMS 0.000006757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010803 RMS 0.000005219 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.58D-07 DEPred=-1.95D-07 R= 8.10D-01 Trust test= 8.10D-01 RLast= 1.37D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05426 0.05428 0.06601 0.06603 Eigenvalues --- 0.15636 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16330 0.19436 0.23930 0.23945 0.23958 Eigenvalues --- 0.44451 0.44560 0.44614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.90267778D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01565 -0.01565 Iteration 1 RMS(Cart)= 0.00003980 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 1.92464 0.00000 0.00000 0.00000 -0.00001 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92464 0.00000 0.00000 0.00000 -0.00001 1.92463 R4 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R5 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R6 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R7 3.15163 -0.00001 -0.00001 -0.00003 -0.00004 3.15158 A1 1.98752 -0.00001 0.00000 -0.00004 -0.00004 1.98748 A2 1.98754 -0.00001 0.00000 -0.00005 -0.00005 1.98749 A3 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 A4 1.98756 -0.00001 0.00000 -0.00006 -0.00006 1.98750 A5 1.82549 0.00001 0.00000 0.00006 0.00006 1.82555 A6 1.82549 0.00001 0.00000 0.00006 0.00006 1.82555 A7 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A8 1.88273 0.00001 0.00000 0.00004 0.00004 1.88277 A9 1.93779 -0.00001 0.00000 -0.00004 -0.00004 1.93775 A10 1.88274 0.00000 0.00000 0.00003 0.00003 1.88277 A11 1.93776 0.00000 0.00000 -0.00003 -0.00003 1.93773 A12 1.93775 0.00000 0.00000 -0.00003 -0.00003 1.93773 D1 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D2 -1.04713 0.00000 0.00000 -0.00006 -0.00006 -1.04719 D3 1.04726 0.00000 0.00000 -0.00006 -0.00006 1.04720 D4 -1.04717 0.00000 0.00000 -0.00004 -0.00004 -1.04720 D5 1.04724 0.00000 0.00000 -0.00004 -0.00005 1.04720 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D7 1.04726 0.00000 0.00000 -0.00005 -0.00005 1.04720 D8 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D9 -1.04714 0.00000 0.00000 -0.00006 -0.00006 -1.04720 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000095 0.000060 NO RMS Displacement 0.000040 0.000040 YES Predicted change in Energy=-2.428364D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096529 0.390574 -0.866710 2 1 0 -1.096484 -0.945917 0.095123 3 1 0 -1.096496 0.555300 0.771642 4 1 0 1.241504 -0.480985 1.067337 5 1 0 1.241495 -0.683839 -0.950231 6 1 0 1.241480 1.164864 -0.117120 7 5 0 0.936626 0.000014 -0.000006 8 7 0 -0.731120 -0.000007 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646612 1.646612 0.000000 4 H 3.156984 2.574402 2.574406 0.000000 5 H 2.574432 2.574412 3.156979 2.027740 0.000000 6 H 2.574431 3.156979 2.574412 2.027747 2.027752 7 B 2.244423 2.244409 2.244408 1.209765 1.209764 8 N 1.018470 1.018470 1.018470 2.293855 2.293860 6 7 8 6 H 0.000000 7 B 1.209763 0.000000 8 N 2.293860 1.667746 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 -1.096531 0.294979 -0.903745 2 1 0 -1.096510 -0.930162 0.196418 3 1 0 -1.096511 0.635178 0.707339 4 1 0 1.241474 -0.363263 1.112935 5 1 0 1.241481 -0.782205 -0.871056 6 1 0 1.241480 1.145463 -0.241873 7 5 0 0.936612 0.000002 -0.000002 8 7 0 -0.731134 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938897 17.5063483 17.5063319 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 40.4424326965 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) = -83.2246890535 A.U. after 7 cycles Convg = 0.1266D-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 0.000002299 0.000000178 -0.000000837 2 1 0.000001635 -0.000000912 0.000000093 3 1 0.000001567 0.000000254 0.000000536 4 1 0.000001816 -0.000000161 0.000001584 5 1 0.000001716 -0.000000575 -0.000001784 6 1 0.000001841 0.000001971 -0.000000496 7 5 -0.000012560 -0.000001021 0.000000494 8 7 0.000001686 0.000000266 0.000000410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012560 RMS 0.000002845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007187 RMS 0.000001929 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= -1.22D-08 DEPred=-2.43D-09 R= 5.01D+00 Trust test= 5.01D+00 RLast= 2.37D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05414 0.05429 0.06505 0.06603 Eigenvalues --- 0.10656 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16322 0.20395 0.23943 0.23945 0.26072 Eigenvalues --- 0.44550 0.44563 0.44699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.92513870D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.32086 -0.32423 0.00337 Iteration 1 RMS(Cart)= 0.00001770 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R5 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R7 3.15158 -0.00001 -0.00001 -0.00004 -0.00005 3.15153 A1 1.98748 0.00000 -0.00001 0.00000 -0.00001 1.98747 A2 1.98749 0.00000 -0.00002 0.00000 -0.00002 1.98747 A3 1.82554 0.00000 0.00002 0.00000 0.00002 1.82557 A4 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A5 1.82555 0.00000 0.00002 0.00000 0.00002 1.82557 A6 1.82555 0.00000 0.00002 0.00000 0.00002 1.82557 A7 1.88277 0.00000 0.00001 0.00001 0.00002 1.88279 A8 1.88277 0.00000 0.00001 0.00001 0.00002 1.88279 A9 1.93775 0.00000 -0.00001 -0.00001 -0.00003 1.93772 A10 1.88277 0.00000 0.00001 0.00001 0.00002 1.88279 A11 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A12 1.93773 0.00000 -0.00001 0.00000 -0.00001 1.93771 D1 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14158 D2 -1.04719 0.00000 -0.00002 0.00000 -0.00002 -1.04721 D3 1.04720 0.00000 -0.00002 0.00000 -0.00002 1.04718 D4 -1.04720 0.00000 -0.00001 0.00001 -0.00001 -1.04721 D5 1.04720 0.00000 -0.00001 0.00000 -0.00001 1.04719 D6 3.14158 0.00000 -0.00001 0.00001 -0.00001 3.14158 D7 1.04720 0.00000 -0.00002 0.00000 -0.00001 1.04719 D8 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14158 D9 -1.04720 0.00000 -0.00002 0.00000 -0.00002 -1.04721 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000058 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-4.307749D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(4,7,5) 113.8743 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.8749 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5959 -DE/DX = 0.0 ! ! A4 A(5,7,6) 113.8754 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5963 -DE/DX = 0.0 ! ! A6 A(6,7,8) 104.5963 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.8749 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8749 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0247 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8749 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0235 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0235 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) 180.0003 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9994 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -60.0004 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 59.9999 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) 179.9993 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0003 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) 180.0006 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096529 0.390574 -0.866710 2 1 0 -1.096484 -0.945917 0.095123 3 1 0 -1.096496 0.555300 0.771642 4 1 0 1.241504 -0.480985 1.067337 5 1 0 1.241495 -0.683839 -0.950231 6 1 0 1.241480 1.164864 -0.117120 7 5 0 0.936626 0.000014 -0.000006 8 7 0 -0.731120 -0.000007 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646612 1.646612 0.000000 4 H 3.156984 2.574402 2.574406 0.000000 5 H 2.574432 2.574412 3.156979 2.027740 0.000000 6 H 2.574431 3.156979 2.574412 2.027747 2.027752 7 B 2.244423 2.244409 2.244408 1.209765 1.209764 8 N 1.018470 1.018470 1.018470 2.293855 2.293860 6 7 8 6 H 0.000000 7 B 1.209763 0.000000 8 N 2.293860 1.667746 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 -1.096531 0.294979 -0.903745 2 1 0 -1.096510 -0.930162 0.196418 3 1 0 -1.096511 0.635178 0.707339 4 1 0 1.241474 -0.363263 1.112935 5 1 0 1.241481 -0.782205 -0.871056 6 1 0 1.241480 1.145463 -0.241873 7 5 0 0.936612 0.000002 -0.000002 8 7 0 -0.731134 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938897 17.5063483 17.5063319 ********************************************************************** 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 -- -14.41339 -6.67453 -0.94746 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18576 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45498 0.45498 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65292 0.66860 0.78884 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88743 0.95665 0.95665 0.99966 Alpha virt. eigenvalues -- 1.18494 1.18495 1.44165 1.54915 1.54916 Alpha virt. eigenvalues -- 1.66101 1.76103 1.76103 2.00520 2.08659 Alpha virt. eigenvalues -- 2.18109 2.18109 2.27050 2.27050 2.29455 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44819 2.69202 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90679 3.04081 3.16379 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40202 3.63698 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001441 2 H -0.021358 0.418943 -0.021357 -0.001442 -0.001441 0.003405 3 H -0.021358 -0.021357 0.418943 -0.001442 0.003405 -0.001441 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020035 -0.020035 5 H -0.001442 -0.001441 0.003405 -0.020035 0.766684 -0.020034 6 H -0.001441 0.003405 -0.001441 -0.020035 -0.020034 0.766683 7 B -0.017551 -0.017552 -0.017552 0.417381 0.417382 0.417382 8 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027570 7 8 1 H -0.017551 0.338531 2 H -0.017552 0.338531 3 H -0.017552 0.338531 4 H 0.417381 -0.027570 5 H 0.417382 -0.027570 6 H 0.417382 -0.027570 7 B 3.582075 0.182962 8 N 0.182962 6.475596 Mulliken atomic charges: 1 1 H 0.302270 2 H 0.302271 3 H 0.302271 4 H -0.116949 5 H -0.116948 6 H -0.116948 7 B 0.035474 8 N -0.591441 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315371 8 N 0.315371 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9178 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= -16.1083 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3565 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3853 YYY= -1.2913 ZZZ= -0.9302 XYY= -8.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1061 YZZ= 1.2913 YYZ= 0.9303 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6780 YYYY= -34.2846 ZZZZ= -34.2845 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.6359 YYYZ= 0.0000 ZZZX= 0.4581 ZZZY= 0.0000 XXYY= -23.5143 XXZZ= -23.5143 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.4581 ZZXY= -0.6359 N-N= 4.044243269645D+01 E-N=-2.729726206579D+02 KE= 8.236808057420D+01 1|1|UNPC-CHWS-LAP65|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SL2010|17-Nov-2012|0 ||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||BH3NH3 FREQ||0,1|H,-1.0965291281,0.390574232,-0.8667098096|H, -1.0964839517,-0.9459167335,0.0951230306|H,-1.0964962333,0.5553001977, 0.7716415277|H,1.2415037644,-0.4809853552,1.0673369814|H,1.2414951523, -0.6838393338,-0.9502312321|H,1.2414799666,1.1648638488,-0.117120008|B ,0.9366261928,0.0000136179,-0.0000057177|N,-0.7311197629,-0.0000074739 ,0.0000102278||Version=EM64W-G09RevC.01|State=1-A|HF=-83.2246891|RMSD= 1.266e-009|RMSF=2.845e-006|Dipole=-2.189264,-0.0000271,0.0000235|Quadr upole=-0.2650654,0.1325386,0.1325268,-0.0000065,0.0000107,0.0000023|PG =C01 [X(B1H6N1)]||@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 17 17:25:57 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=2,40=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\sl2010\Desktop\3rdyearlab\BH3NH3\BH3NH3_FREQ_2_SL2010.chk ----------- BH3NH3 FREQ ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.0965291281,0.390574232,-0.8667098096 H,0,-1.0964839517,-0.9459167335,0.0951230306 H,0,-1.0964962333,0.5553001977,0.7716415277 H,0,1.2415037644,-0.4809853552,1.0673369814 H,0,1.2414951523,-0.6838393338,-0.9502312321 H,0,1.2414799666,1.1648638488,-0.117120008 B,0,0.9366261928,0.0000136179,-0.0000057177 N,0,-0.7311197629,-0.0000074739,0.0000102278 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 113.8743 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 113.8749 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 104.5959 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 113.8754 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 104.5963 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 104.5963 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 107.8749 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 107.8749 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 111.0247 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 107.8749 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 111.0235 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 111.0235 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) -179.9997 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -59.9994 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 60.0 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -60.0004 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 59.9999 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) 179.9993 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 60.0003 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) -179.9994 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -59.9999 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 -1.096529 0.390574 -0.866710 2 1 0 -1.096484 -0.945917 0.095123 3 1 0 -1.096496 0.555300 0.771642 4 1 0 1.241504 -0.480985 1.067337 5 1 0 1.241495 -0.683839 -0.950231 6 1 0 1.241480 1.164864 -0.117120 7 5 0 0.936626 0.000014 -0.000006 8 7 0 -0.731120 -0.000007 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646612 1.646612 0.000000 4 H 3.156984 2.574402 2.574406 0.000000 5 H 2.574432 2.574412 3.156979 2.027740 0.000000 6 H 2.574431 3.156979 2.574412 2.027747 2.027752 7 B 2.244423 2.244409 2.244408 1.209765 1.209764 8 N 1.018470 1.018470 1.018470 2.293855 2.293860 6 7 8 6 H 0.000000 7 B 1.209763 0.000000 8 N 2.293860 1.667746 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 -1.096531 0.294979 -0.903745 2 1 0 -1.096510 -0.930162 0.196418 3 1 0 -1.096511 0.635178 0.707339 4 1 0 1.241474 -0.363263 1.112935 5 1 0 1.241481 -0.782205 -0.871056 6 1 0 1.241480 1.145463 -0.241873 7 5 0 0.936612 0.000002 -0.000002 8 7 0 -0.731134 0.000000 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938897 17.5063483 17.5063319 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 40.4424326965 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\sl2010\Desktop\3rdyearlab\BH3NH3\BH3NH3_FREQ_2_SL2010.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) = -83.2246890535 A.U. after 1 cycles Convg = 0.1513D-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 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.96D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-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 -- -14.41339 -6.67453 -0.94746 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18576 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45498 0.45498 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65292 0.66860 0.78884 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88743 0.95665 0.95665 0.99966 Alpha virt. eigenvalues -- 1.18494 1.18495 1.44165 1.54915 1.54916 Alpha virt. eigenvalues -- 1.66101 1.76103 1.76103 2.00520 2.08659 Alpha virt. eigenvalues -- 2.18109 2.18109 2.27050 2.27050 2.29455 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44819 2.69202 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90679 3.04081 3.16379 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40202 3.63698 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001441 2 H -0.021358 0.418943 -0.021357 -0.001442 -0.001441 0.003405 3 H -0.021358 -0.021357 0.418943 -0.001442 0.003405 -0.001441 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020035 -0.020035 5 H -0.001442 -0.001441 0.003405 -0.020035 0.766684 -0.020034 6 H -0.001441 0.003405 -0.001441 -0.020035 -0.020034 0.766683 7 B -0.017551 -0.017552 -0.017552 0.417381 0.417382 0.417382 8 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027570 7 8 1 H -0.017551 0.338531 2 H -0.017552 0.338531 3 H -0.017552 0.338531 4 H 0.417381 -0.027570 5 H 0.417382 -0.027570 6 H 0.417382 -0.027570 7 B 3.582075 0.182962 8 N 0.182962 6.475596 Mulliken atomic charges: 1 1 H 0.302270 2 H 0.302271 3 H 0.302271 4 H -0.116949 5 H -0.116948 6 H -0.116948 7 B 0.035474 8 N -0.591441 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315371 8 N 0.315371 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180650 2 H 0.180650 3 H 0.180650 4 H -0.235330 5 H -0.235328 6 H -0.235332 7 B 0.527391 8 N -0.363351 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 -0.178599 8 N 0.178599 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9178 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= -16.1083 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3565 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3853 YYY= -1.2913 ZZZ= -0.9302 XYY= -8.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1061 YZZ= 1.2913 YYZ= 0.9303 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6780 YYYY= -34.2846 ZZZZ= -34.2845 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.6359 YYYZ= 0.0000 ZZZX= 0.4581 ZZZY= 0.0000 XXYY= -23.5143 XXZZ= -23.5143 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.4581 ZZXY= -0.6359 N-N= 4.044243269645D+01 E-N=-2.729726207312D+02 KE= 8.236808059840D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 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 --- -5.4884 -1.8868 -0.0018 -0.0017 -0.0008 2.1420 Low frequencies --- 263.3788 632.8926 638.3986 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 -- 263.3788 632.8926 638.3986 Red. masses -- 1.0078 5.0023 1.0452 Frc consts -- 0.0412 1.1805 0.2510 IR Inten -- 0.0000 14.0169 3.5487 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.43 -0.14 -0.36 0.00 0.00 0.54 -0.03 -0.18 2 1 0.00 0.09 0.44 -0.36 0.00 0.00 -0.07 -0.02 -0.21 3 1 0.00 0.33 -0.30 -0.36 0.00 0.00 -0.47 0.00 -0.19 4 1 0.00 -0.35 -0.11 0.29 -0.01 0.03 0.42 -0.03 -0.11 5 1 0.00 0.27 -0.24 0.29 -0.02 -0.02 -0.36 0.01 -0.13 6 1 0.00 0.08 0.36 0.29 0.03 -0.01 -0.06 -0.02 -0.15 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 -- 638.4434 1069.1458 1069.1472 Red. masses -- 1.0452 1.3347 1.3346 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5477 40.5110 40.5037 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 -0.21 0.00 0.12 0.12 0.02 -0.43 0.01 0.07 2 1 0.58 -0.17 0.01 -0.43 0.07 0.02 0.11 0.01 0.12 3 1 -0.35 -0.20 0.03 0.31 0.10 -0.02 0.32 -0.03 0.10 4 1 -0.18 -0.15 0.00 -0.17 -0.16 -0.04 0.61 -0.03 -0.05 5 1 -0.28 -0.13 0.03 -0.44 -0.11 0.06 -0.45 0.07 -0.10 6 1 0.45 -0.11 0.00 0.61 -0.05 -0.03 -0.16 -0.02 -0.16 7 5 0.00 0.03 0.00 0.00 0.14 0.01 0.00 -0.01 0.14 8 7 0.00 0.05 0.00 0.00 -0.11 -0.01 0.00 0.01 -0.11 7 8 9 A A A Frequencies -- 1196.1803 1203.5359 1203.5512 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9653 0.9053 0.9053 IR Inten -- 108.9745 3.4687 3.4690 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.01 0.00 2 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 3 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 4 1 0.55 0.05 -0.16 0.09 0.69 0.18 0.27 -0.19 -0.19 5 1 0.55 0.12 0.13 -0.28 0.02 -0.20 -0.06 -0.57 0.47 6 1 0.55 -0.17 0.04 0.19 0.03 0.57 -0.21 0.20 0.47 7 5 -0.11 0.00 0.00 0.00 -0.06 -0.04 0.00 0.04 -0.06 8 7 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 1328.7868 1676.0361 1676.0455 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6169 27.5653 27.5663 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.07 -0.20 0.20 0.55 0.07 -0.21 0.46 0.26 2 1 0.53 -0.21 0.04 0.08 0.11 0.71 0.27 -0.18 -0.18 3 1 0.53 0.14 0.16 -0.28 -0.23 0.01 -0.07 0.52 -0.51 4 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.01 5 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 7 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 7 -0.11 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.05 0.03 13 14 15 A A A Frequencies -- 2472.0077 2532.1109 2532.1209 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6790 4.2219 4.2219 IR Inten -- 67.1958 231.2506 231.2421 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 0.15 -0.17 0.53 0.21 -0.23 0.72 0.06 -0.08 0.19 5 1 0.15 -0.37 -0.41 -0.06 0.15 0.14 -0.21 0.50 0.57 6 1 0.15 0.55 -0.12 -0.15 -0.54 0.10 0.15 0.54 -0.12 7 5 -0.04 0.00 0.00 0.00 0.06 -0.09 0.00 -0.09 -0.06 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 -- 3464.0924 3581.1284 3581.1434 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5114 27.9540 27.9538 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.17 0.52 -0.20 0.16 -0.53 0.20 -0.18 0.50 2 1 0.18 0.54 -0.11 0.27 0.72 -0.15 0.08 0.20 -0.06 3 1 0.18 -0.37 -0.41 -0.07 0.11 0.15 -0.28 0.50 0.55 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 -0.07 0.04 0.00 -0.04 -0.07 ------------------- - 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 -- 24.55634 103.09067 103.09077 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) 3.52715 0.84017 0.84017 Rotational constants (GHZ): 73.49389 17.50635 17.50633 Zero-point vibrational energy 183974.6 (Joules/Mol) 43.97098 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.94 910.59 918.51 918.58 1538.26 (Kelvin) 1538.26 1721.03 1731.62 1731.64 1911.83 2411.44 2411.45 3556.66 3643.14 3643.15 4984.05 5152.44 5152.46 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 59.541 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 3.113 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.379102D-21 -21.421244 -49.324238 Total V=0 0.645160D+11 10.809667 24.890178 Vib (Bot) 0.963529D-32 -32.016135 -73.719876 Vib (Bot) 1 0.736230D+00 -0.132987 -0.306213 Vib (V=0) 0.163974D+01 0.214776 0.494540 Vib (V=0) 1 0.138996D+01 0.143003 0.329277 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578293D+04 3.762148 8.662666 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002299 0.000000179 -0.000000837 2 1 0.000001635 -0.000000912 0.000000093 3 1 0.000001567 0.000000254 0.000000536 4 1 0.000001816 -0.000000161 0.000001585 5 1 0.000001716 -0.000000576 -0.000001784 6 1 0.000001841 0.000001971 -0.000000496 7 5 -0.000012558 -0.000001021 0.000000494 8 7 0.000001685 0.000000266 0.000000409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012558 RMS 0.000002845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007186 RMS 0.000001929 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 --- 0.08082 0.09028 0.09029 0.10269 0.15520 Eigenvalues --- 0.15521 0.19063 0.22181 0.22181 0.23119 Eigenvalues --- 0.44956 0.44956 0.45020 Angle between quadratic step and forces= 19.95 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001983 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R5 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28614 R7 3.15158 -0.00001 0.00000 -0.00008 -0.00008 3.15151 A1 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98747 A2 1.98749 0.00000 0.00000 -0.00002 -0.00002 1.98747 A3 1.82554 0.00000 0.00000 0.00003 0.00003 1.82557 A4 1.98750 0.00000 0.00000 -0.00003 -0.00003 1.98747 A5 1.82555 0.00000 0.00000 0.00002 0.00002 1.82557 A6 1.82555 0.00000 0.00000 0.00002 0.00002 1.82557 A7 1.88277 0.00000 0.00000 0.00001 0.00001 1.88279 A8 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A9 1.93775 0.00000 0.00000 -0.00003 -0.00003 1.93772 A10 1.88277 0.00000 0.00000 0.00001 0.00001 1.88279 A11 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A12 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04720 D3 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D7 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D8 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D9 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04720 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Nov 17 17:27:38 2012.