Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Mar-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kyh12\Desktop\Year 3 Inorganic computational\KYH12_NH3 BH3_frequency_6-31G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ---------------------------- kyh12_NH3BH3_frequency_6-31G ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24148 1.11531 0.3559 H -1.24148 -0.24944 -1.14384 H -1.24148 -0.86587 0.78794 H 1.0965 -0.90568 -0.289 H 1.09651 0.70312 -0.63984 H 1.09651 0.20256 0.92884 N 0.73112 0. 0. B -0.93659 0. 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241476 1.115312 0.355896 2 1 0 -1.241479 -0.249441 -1.143837 3 1 0 -1.241479 -0.865871 0.787941 4 1 0 1.096503 -0.905681 -0.289003 5 1 0 1.096509 0.703122 -0.639839 6 1 0 1.096510 0.202555 0.928841 7 7 0 0.731123 0.000000 0.000000 8 5 0 -0.936589 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574403 2.574403 0.000000 5 H 2.574405 2.574408 3.156974 1.646613 0.000000 6 H 2.574407 3.156974 2.574409 1.646612 1.646610 7 N 2.293846 2.293849 2.293849 1.018471 1.018470 8 B 1.209767 1.209770 1.209770 2.244381 2.244384 6 7 8 6 H 0.000000 7 N 1.018470 0.000000 8 B 2.244385 1.667712 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 -0.167578 -0.882867 1.450624 2 1 0 1.005630 0.745250 1.159813 3 1 0 -1.010959 0.912191 1.028458 4 1 0 0.140183 0.698547 -1.264310 5 1 0 0.825041 -0.759116 -0.921497 6 1 0 -0.812509 -0.623552 -1.028164 7 7 0 0.033942 -0.152052 -0.714331 8 5 0 -0.043481 0.194782 0.915079 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939526 17.5068087 17.5068066 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427054404 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246890623 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -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 -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021358 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418943 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021358 -0.021358 0.418944 7 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338531 8 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 7 8 1 H -0.027571 0.417381 2 H -0.027570 0.417381 3 H -0.027570 0.417381 4 H 0.338531 -0.017553 5 H 0.338531 -0.017553 6 H 0.338531 -0.017553 7 N 6.475573 0.182973 8 B 0.182973 3.582081 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 N -0.591429 8 B 0.035463 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315387 8 B -0.315387 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2583 Y= -1.1573 Z= -5.4368 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5747 YY= -15.5967 ZZ= -16.0841 XY= 0.0052 XZ= 0.0243 YZ= -0.1087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1771 YY= 0.1552 ZZ= -0.3323 XY= 0.0052 XZ= 0.0243 YZ= -0.1087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6863 YYY= -3.5621 ZZZ= -18.2356 XYY= 0.7594 XXY= -3.1792 XXZ= -7.6100 XZZ= 0.1605 YZZ= -0.4540 YYZ= -7.9574 XYZ= -0.2111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4814 YYYY= -38.0116 ZZZZ= -103.3766 XXXY= 0.2927 XXXZ= 1.8777 YYYX= 0.2616 YYYZ= -7.9715 ZZZX= 1.5710 ZZZY= -7.4203 XXYY= -11.6525 XXZZ= -23.2751 YYZZ= -23.2166 XXYZ= -1.7735 YYXZ= 0.3831 ZZXY= 0.2613 N-N= 4.044270544045D+01 E-N=-2.729731467784D+02 KE= 8.236808833812D+01 1|1| IMPERIAL COLLEGE-CHWS-273|SP|RB3LYP|6-31G(d,p)|B1H6N1|KYH12|04-Ma r-2015|0||# b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9||kyh12_NH3BH3_frequency_6-31G||0,1|H,0,-1.241476,1.11531 2,0.355896|H,0,-1.241479,-0.249441,-1.143837|H,0,-1.241479,-0.865871,0 .787941|H,0,1.096503,-0.905681,-0.289003|H,0,1.096509,0.703122,-0.6398 39|H,0,1.09651,0.202555,0.928841|N,0,0.731123,0.,0.|B,0,-0.936589,0.00 0001,0.||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246891|RMSD=3.573e -010|Dipole=2.1893018,-0.0000014,-0.0000004|Quadrupole=-0.2650976,0.13 25541,0.1325435,0.0000018,0.0000026,0.0000035|PG=C01 [X(B1H6N1)]||@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 04 20:04:54 2015.