Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4884. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 01-Sep-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mj1516\Desktop\Y2 Com Lab\JMX_bh3_freq.chk Default route: MaxDisk=10GB --------------------------------------------------- # freq b3lyp/6-31g pop=(nbo,full) geom=connectivity --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- BH3 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -2.78638 1.31579 0. H -1.60638 1.31579 0. H -3.37638 2.3377 0. H -3.37638 0.29388 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 5 0 -2.786378 1.315789 0.000000 2 1 0 -1.606378 1.315789 0.000000 3 1 0 -3.376378 2.337699 0.000000 4 1 0 -3.376378 0.293879 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 H 1.180000 2.043820 2.043820 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.180000 0.000000 3 1 0 1.021910 -0.590000 0.000000 4 1 0 -1.021910 -0.590000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0914968 240.0914968 120.0457484 Standard basis: 6-31G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.5035762206 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 15 RedAO= T EigKep= 4.35D-02 NBF= 9 0 4 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 4 2 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=887308. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6057122194 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 15 NOA= 4 NOB= 4 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 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 symmetry-blocked form, NReq=866715. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.89D-16 1.11D-08 XBig12= 8.22D+00 2.14D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.89D-16 1.11D-08 XBig12= 4.29D-02 1.15D-01. 6 vectors produced by pass 2 Test12= 4.89D-16 1.11D-08 XBig12= 7.35D-05 5.20D-03. 6 vectors produced by pass 3 Test12= 4.89D-16 1.11D-08 XBig12= 1.51D-07 2.14D-04. 3 vectors produced by pass 4 Test12= 4.89D-16 1.11D-08 XBig12= 1.74D-10 5.70D-06. 2 vectors produced by pass 5 Test12= 4.89D-16 1.11D-08 XBig12= 1.94D-15 2.73D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-17 Solved reduced A of dimension 35 with 9 vectors. Isotropic polarizability for W= 0.000000 12.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.76189 -0.51731 -0.35428 -0.35428 Alpha virt. eigenvalues -- -0.06753 0.17230 0.18291 0.18291 0.38363 Alpha virt. eigenvalues -- 0.38363 0.44369 0.48406 0.96534 1.02009 Alpha virt. eigenvalues -- 1.02009 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.76189 -0.51731 -0.35428 -0.35428 -0.06753 1 1 B 1S 0.99475 -0.20123 0.00000 0.00000 0.00000 2 2S 0.03651 0.34987 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41866 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.41866 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48948 6 3S -0.02317 0.27312 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12036 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12036 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61864 10 2 H 1S -0.00155 0.16573 0.00000 0.28785 0.00000 11 2S 0.00481 0.10991 0.00000 0.29051 0.00000 12 3 H 1S -0.00155 0.16573 0.24928 -0.14392 0.00000 13 2S 0.00481 0.10991 0.25158 -0.14525 0.00000 14 4 H 1S -0.00155 0.16573 -0.24928 -0.14392 0.00000 15 2S 0.00481 0.10991 -0.25158 -0.14525 0.00000 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.17230 0.18291 0.18291 0.38363 0.38363 1 1 B 1S -0.16823 0.00000 0.00000 0.00000 0.00000 2 2S 0.28093 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.32241 0.00000 0.00000 -1.01134 4 2PY 0.00000 0.00000 -0.32241 -1.01134 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.67189 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.91895 0.00000 0.00000 1.38112 8 3PY 0.00000 0.00000 -1.91895 1.38112 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.07713 0.00000 0.11555 -0.22423 0.00000 11 2S -1.30485 0.00000 2.00319 -0.12027 0.00000 12 3 H 1S -0.07713 -0.10007 -0.05778 0.11212 -0.19419 13 2S -1.30485 -1.73481 -1.00160 0.06013 -0.10416 14 4 H 1S -0.07713 0.10007 -0.05778 0.11212 0.19419 15 2S -1.30485 1.73481 -1.00160 0.06013 0.10416 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.44369 0.48406 0.96534 1.02009 1.02009 1 1 B 1S 0.00000 -0.02468 0.06693 0.00000 0.00000 2 2S 0.00000 -1.71653 -1.33528 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.73397 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.73397 5 2PZ 1.18189 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.97613 3.05996 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -1.20550 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -1.20550 9 3PZ -1.11971 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29425 0.72611 0.00000 -1.12589 11 2S 0.00000 -0.44916 -1.33216 0.00000 1.75535 12 3 H 1S 0.00000 -0.29425 0.72611 -0.97505 0.56295 13 2S 0.00000 -0.44916 -1.33216 1.52018 -0.87768 14 4 H 1S 0.00000 -0.29425 0.72611 0.97505 0.56295 15 2S 0.00000 -0.44916 -1.33216 -1.52018 -0.87768 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.06005 2 2S -0.06817 0.24748 3 2PX 0.00000 0.00000 0.35055 4 2PY 0.00000 0.00000 0.00000 0.35055 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15601 0.18942 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10078 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10078 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06977 0.11585 0.00000 0.24102 0.00000 11 2S -0.03466 0.07726 0.00000 0.24324 0.00000 12 3 H 1S -0.06977 0.11585 0.20873 -0.12051 0.00000 13 2S -0.03466 0.07726 0.21066 -0.12162 0.00000 14 4 H 1S -0.06977 0.11585 -0.20873 -0.12051 0.00000 15 2S -0.03466 0.07726 -0.21066 -0.12162 0.00000 6 7 8 9 10 6 3S 0.15027 7 3PX 0.00000 0.02897 8 3PY 0.00000 0.00000 0.02897 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.09060 0.00000 0.06929 0.00000 0.22065 11 2S 0.05981 0.00000 0.06993 0.00000 0.20366 12 3 H 1S 0.09060 0.06001 -0.03465 0.00000 -0.02792 13 2S 0.05981 0.06056 -0.03497 0.00000 -0.04721 14 4 H 1S 0.09060 -0.06001 -0.03465 0.00000 -0.02792 15 2S 0.05981 -0.06056 -0.03497 0.00000 -0.04721 11 12 13 14 15 11 2S 0.19299 12 3 H 1S -0.04721 0.22065 13 2S -0.06019 0.20366 0.19299 14 4 H 1S -0.04721 -0.02792 -0.04721 0.22065 15 2S -0.06019 -0.04721 -0.06019 0.20366 0.19299 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.06005 2 2S -0.01519 0.24748 3 2PX 0.00000 0.00000 0.35055 4 2PY 0.00000 0.00000 0.00000 0.35055 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03100 0.16059 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06285 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06285 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00219 0.03331 0.00000 0.09885 0.00000 11 2S -0.00379 0.04108 0.00000 0.08834 0.00000 12 3 H 1S -0.00219 0.03331 0.07414 0.02471 0.00000 13 2S -0.00379 0.04108 0.06625 0.02208 0.00000 14 4 H 1S -0.00219 0.03331 0.07414 0.02471 0.00000 15 2S -0.00379 0.04108 0.06625 0.02208 0.00000 6 7 8 9 10 6 3S 0.15027 7 3PX 0.00000 0.02897 8 3PY 0.00000 0.00000 0.02897 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.03101 0.00000 0.03189 0.00000 0.22065 11 2S 0.04157 0.00000 0.04321 0.00000 0.13407 12 3 H 1S 0.03101 0.02392 0.00797 0.00000 -0.00016 13 2S 0.04157 0.03241 0.01080 0.00000 -0.00439 14 4 H 1S 0.03101 0.02392 0.00797 0.00000 -0.00016 15 2S 0.04157 0.03241 0.01080 0.00000 -0.00439 11 12 13 14 15 11 2S 0.19299 12 3 H 1S -0.00439 0.22065 13 2S -0.01808 0.13407 0.19299 14 4 H 1S -0.00439 -0.00016 -0.00439 0.22065 15 2S -0.01808 -0.00439 -0.01808 0.13407 0.19299 Gross orbital populations: 1 1 1 B 1S 1.99594 2 2S 0.61605 3 2PX 0.69419 4 2PY 0.69419 5 2PZ 0.00000 6 3S 0.49759 7 3PX 0.20449 8 3PY 0.20449 9 3PZ 0.00000 10 2 H 1S 0.53849 11 2S 0.49254 12 3 H 1S 0.53849 13 2S 0.49254 14 4 H 1S 0.53849 15 2S 0.49254 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.697042 0.403294 0.403294 0.403294 2 H 0.403294 0.681779 -0.027024 -0.027024 3 H 0.403294 -0.027024 0.681779 -0.027024 4 H 0.403294 -0.027024 -0.027024 0.681779 Mulliken charges: 1 1 B 0.093076 2 H -0.031025 3 H -0.031025 4 H -0.031025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.516560 2 H -0.172180 3 H -0.172185 4 H -0.172185 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000010 Electronic spatial extent (au): = 33.5445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.0537 YY= -9.0537 ZZ= -6.9473 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7021 YY= -0.7021 ZZ= 1.4043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0134 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0134 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.3342 YYYY= -22.3342 ZZZZ= -6.5091 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4447 XXZZ= -4.9619 YYZZ= -4.9619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.503576220623D+00 E-N=-7.571328113516D+01 KE= 2.648035368763D+01 Symmetry A1 KE= 2.500836732692D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.471986360707D+00 Symmetry B2 KE= 2.280780665892D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.761887 10.847844 2 (A1')--O -0.517314 0.920346 3 (E')--O -0.354280 0.735993 4 (E')--O -0.354280 0.735993 5 (A2")--V -0.067533 0.643679 6 (A1')--V 0.172296 0.948028 7 (E')--V 0.182915 0.634296 8 (E')--V 0.182915 0.634296 9 (E')--V 0.383633 1.284725 10 (E')--V 0.383633 1.284725 11 (A2")--V 0.443687 1.581071 12 (A1')--V 0.484062 1.155162 13 (A1')--V 0.965339 2.434508 14 (E')--V 1.020091 2.472438 15 (E')--V 1.020091 2.472438 Total kinetic energy from orbitals= 2.648035368763D+01 Exact polarizability: 15.438 0.000 15.439 0.000 0.000 7.313 Approx polarizability: 18.003 0.000 18.003 0.000 0.000 8.422 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3 frequency and MOs Storage needed: 789 in NPA, 970 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99953 -6.67729 2 B 1 S Val( 2S) 0.97489 -0.09100 3 B 1 S Ryd( 3S) 0.00000 0.53625 4 B 1 px Val( 2p) 0.87182 0.10635 5 B 1 px Ryd( 3p) 0.00000 0.37370 6 B 1 py Val( 2p) 0.87182 0.10635 7 B 1 py Ryd( 3p) 0.00000 0.37370 8 B 1 pz Val( 2p) 0.00000 -0.03886 9 B 1 pz Ryd( 3p) 0.00000 0.41501 10 H 2 S Val( 1S) 1.09382 -0.03755 11 H 2 S Ryd( 2S) 0.00016 0.73060 12 H 3 S Val( 1S) 1.09382 -0.03755 13 H 3 S Ryd( 2S) 0.00016 0.73060 14 H 4 S Val( 1S) 1.09382 -0.03755 15 H 4 S Ryd( 2S) 0.00016 0.73060 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.28194 1.99953 2.71853 0.00000 4.71806 H 2 -0.09398 0.00000 1.09382 0.00016 1.09398 H 3 -0.09398 0.00000 1.09382 0.00016 1.09398 H 4 -0.09398 0.00000 1.09382 0.00016 1.09398 ======================================================================= * Total * 0.00000 1.99953 6.00000 0.00047 8.00000 Natural Population -------------------------------------------------------- Core 1.99953 ( 99.9767% of 2) Valence 6.00000 (100.0000% of 6) Natural Minimal Basis 7.99953 ( 99.9942% of 8) Natural Rydberg Basis 0.00047 ( 0.0058% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.97)2p( 1.74) H 2 1S( 1.09) H 3 1S( 1.09) H 4 1S( 1.09) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 7.99597 0.00403 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99953 ( 99.977% of 2) Valence Lewis 5.99643 ( 99.941% of 6) ================== ============================ Total Lewis 7.99597 ( 99.950% of 8) ----------------------------------------------------- Valence non-Lewis 0.00356 ( 0.045% of 8) Rydberg non-Lewis 0.00047 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00403 ( 0.050% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99881) BD ( 1) B 1 - H 2 ( 45.30%) 0.6731* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 54.70%) 0.7396* H 2 s(100.00%) 1.0000 0.0000 2. (1.99881) BD ( 1) B 1 - H 3 ( 45.30%) 0.6731* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 54.70%) 0.7396* H 3 s(100.00%) 1.0000 0.0000 3. (1.99881) BD ( 1) B 1 - H 4 ( 45.30%) 0.6731* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 54.70%) 0.7396* H 4 s(100.00%) 1.0000 0.0000 4. (1.99953) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00016) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 11. (0.00016) RY*( 1) H 3 s(100.00%) 0.0000 1.0000 12. (0.00016) RY*( 1) H 4 s(100.00%) 0.0000 1.0000 13. (0.00119) BD*( 1) B 1 - H 2 ( 54.70%) 0.7396* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 45.30%) -0.6731* H 2 s(100.00%) 1.0000 0.0000 14. (0.00119) BD*( 1) B 1 - H 3 ( 54.70%) 0.7396* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 45.30%) -0.6731* H 3 s(100.00%) 1.0000 0.0000 15. (0.00119) BD*( 1) B 1 - H 4 ( 54.70%) 0.7396* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 45.30%) -0.6731* H 4 s(100.00%) 1.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 4. CR ( 1) B 1 / 10. RY*( 1) H 2 0.71 7.41 0.065 4. CR ( 1) B 1 / 11. RY*( 1) H 3 0.71 7.41 0.065 4. CR ( 1) B 1 / 12. RY*( 1) H 4 0.71 7.41 0.065 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99881 -0.43572 2. BD ( 1) B 1 - H 3 1.99881 -0.43572 3. BD ( 1) B 1 - H 4 1.99881 -0.43572 4. CR ( 1) B 1 1.99953 -6.67728 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.53625 6. RY*( 1) B 1 0.00000 0.37370 7. RY*( 2) B 1 0.00000 0.37370 8. RY*( 3) B 1 0.00000 -0.03886 9. RY*( 4) B 1 0.00000 0.41501 10. RY*( 1) H 2 0.00016 0.73058 11. RY*( 1) H 3 0.00016 0.73058 12. RY*( 1) H 4 0.00016 0.73058 13. BD*( 1) B 1 - H 2 0.00119 0.43875 14. BD*( 1) B 1 - H 3 0.00119 0.43875 15. BD*( 1) B 1 - H 4 0.00119 0.43875 ------------------------------- Total Lewis 7.99597 ( 99.9496%) Valence non-Lewis 0.00356 ( 0.0446%) Rydberg non-Lewis 0.00047 ( 0.0058%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -278.6422 -278.3410 -278.3410 -0.0064 -0.0048 0.0363 Low frequencies --- 1126.8914 1192.9105 1192.9129 Diagonal vibrational polarizability: 0.6821147 0.6820144 2.0250089 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1126.8914 1192.9105 1192.9129 Red. masses -- 1.2531 1.1081 1.1081 Frc consts -- 0.9376 0.9290 0.9290 IR Inten -- 95.5560 12.1094 12.1124 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.38 -0.59 0.00 0.14 0.38 0.00 4 1 0.00 0.00 -0.57 0.38 -0.59 0.00 0.14 -0.38 0.00 4 5 6 A1' E' E' Frequencies -- 2663.1559 2809.7570 2809.7579 Red. masses -- 1.0078 1.1264 1.1264 Frc consts -- 4.2114 5.2394 5.2394 IR Inten -- 0.0000 132.9095 132.8968 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.51689 7.51689 15.03378 X -0.52573 0.85065 0.00000 Y 0.85065 0.52573 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.52256 11.52256 5.76128 Rotational constants (GHZ): 240.09150 240.09150 120.04575 Zero-point vibrational energy 70552.1 (Joules/Mol) 16.86235 (Kcal/Mol) Vibrational temperatures: 1621.34 1716.33 1716.33 3831.68 4042.61 (Kelvin) 4042.61 Zero-point correction= 0.026872 (Hartree/Particle) Thermal correction to Energy= 0.029761 Thermal correction to Enthalpy= 0.030706 Thermal correction to Gibbs Free Energy= 0.009349 Sum of electronic and zero-point Energies= -26.578840 Sum of electronic and thermal Energies= -26.575951 Sum of electronic and thermal Enthalpies= -26.575007 Sum of electronic and thermal Free Energies= -26.596364 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.676 6.640 44.949 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 10.944 Vibrational 16.898 0.679 0.141 Q Log10(Q) Ln(Q) Total Bot 0.501083D-04 -4.300090 -9.901324 Total V=0 0.114837D+09 8.060084 18.559028 Vib (Bot) 0.441034D-12 -12.355528 -28.449656 Vib (V=0) 0.101075D+01 0.004645 0.010696 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.549879D+02 1.740267 4.007114 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.006603984 0.000000000 0.000000000 3 1 -0.003301992 0.005719218 0.000000000 4 1 -0.003301992 -0.005719218 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006603984 RMS 0.003301992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.44018 Y1 0.00000 0.44018 Z1 0.00000 0.00000 0.11399 X2 -0.25573 0.00000 0.00000 0.26786 Y2 0.00000 -0.03773 0.00000 0.00000 0.03137 Z2 0.00000 0.00000 -0.03800 0.00000 0.00000 X3 -0.09223 0.09440 0.00000 -0.00607 0.01799 Y3 0.09440 -0.20123 0.00000 -0.00198 0.00318 Z3 0.00000 0.00000 -0.03800 0.00000 0.00000 X4 -0.09223 -0.09440 0.00000 -0.00607 -0.01799 Y4 -0.09440 -0.20123 0.00000 0.00198 0.00318 Z4 0.00000 0.00000 -0.03800 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01070 X3 0.00000 0.09050 Y3 0.00000 -0.10240 0.20874 Z3 0.01365 0.00000 0.00000 0.01070 X4 0.00000 0.00780 0.00998 0.00000 0.09050 Y4 0.00000 -0.00998 -0.01069 0.00000 0.10240 Z4 0.01365 0.00000 0.00000 0.01365 0.00000 Y4 Z4 Y4 0.20874 Z4 0.00000 0.01070 ITU= 0 Eigenvalues --- 0.07351 0.07352 0.13022 0.27050 0.59768 Eigenvalues --- 0.59768 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 6.72D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.95D-16 for atom 4. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.26549 0.00000 0.00000 0.00000 0.00000 -5.26549 Y1 2.48648 0.00000 0.00000 0.00000 0.00000 2.48648 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -3.03561 0.00660 0.00000 0.02441 0.02441 -3.01120 Y2 2.48648 0.00000 0.00000 0.00000 0.00000 2.48648 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -6.38043 -0.00330 0.00000 -0.01221 -0.01221 -6.39264 Y3 4.41761 0.00572 0.00000 0.02114 0.02114 4.43875 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -6.38043 -0.00330 0.00000 -0.01221 -0.01221 -6.39264 Y4 0.55535 -0.00572 0.00000 -0.02114 -0.02114 0.53421 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.006604 0.000450 NO RMS Force 0.003302 0.000300 NO Maximum Displacement 0.024414 0.001800 NO RMS Displacement 0.012207 0.001200 NO Predicted change in Energy=-2.418430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|6-31G|B1H3|MJ1516|01-Sep-20 18|0||# freq b3lyp/6-31g pop=(nbo,full) geom=connectivity||BH3 frequen cy and MOs||0,1|B,-2.78637769,1.3157894512,0.|H,-1.60637769,1.31578945 18,0.|H,-3.3763776904,2.3376994275,0.|H,-3.3763776896,0.2938794745,0.| |Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.6057122|RMSD=2.368e-009|R MSF=3.302e-003|ZeroPoint=0.0268719|Thermal=0.0297614|Dipole=0.,0.,0.|D ipoleDeriv=0.5337055,0.,0.,0.,0.5337626,0.,0.,0.,0.482212,-0.2760252,0 .,0.,0.,-0.0797988,0.,0.,0.,-0.1607152,-0.1288477,0.0849665,0.,0.08496 42,-0.2269752,0.,0.,0.,-0.1607318,-0.1288477,-0.0849665,0.,-0.0849642, -0.2269752,0.,0.,0.,-0.1607318|Polar=15.4388239,0.,15.4383608,0.,0.,7. 3128937|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.44017535,0.,0.44017584,0.,0 .,0.11398698,-0.25572623,0.,0.,0.26786134,0.,-0.03772675,0.,0.,0.03137 317,0.,0.,-0.03799821,0.,0.,0.01069619,-0.09222559,0.09439615,0.,-0.00 606721,0.01798905,0.,0.09049522,0.09439649,-0.20122545,0.,-0.00197857, 0.00317644,0.,-0.10240238,0.20873930,0.,0.,-0.03799630,0.,0.,0.0136510 1,0.,0.,0.01069619,-0.09222559,-0.09439615,0.,-0.00606721,-0.01798905, 0.,0.00779827,0.00998381,0.,0.09049522,-0.09439649,-0.20122545,0.,0.00 197857,0.00317644,0.,-0.00998381,-0.01068904,0.,0.10240238,0.20873930, 0.,0.,-0.03799630,0.,0.,0.01365101,0.,0.,0.01365101,0.,0.,0.01069619|| 0.,0.,0.,-0.00660398,0.,0.,0.00330199,-0.00571922,0.,0.00330199,0.0057 1922,0.|||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 01 17:31:44 2018.