Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2768. 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 02-May-2018 ****************************************** %chk=H:\Chemistry\Second Year 2017-18\2nd Year Chemistry Laboratories\Inorganic Computational Lab\NH3BH3\wl4015_nh3bh3_freq.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # freq ub3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 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=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,116=2,140=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ NH3BH3 frequencies ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 H 1.22847 -1.05177 -0.43604 H 1.22846 1.05233 -0.43493 H 1.10755 -0.00095 1.18199 B 0.76775 0.0001 -0.0557 N -0.69939 0. -0.01705 H -1.25368 -0.84607 0.04326 H -1.25381 0.84596 0.04354 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 1 0 1.228474 -1.051774 -0.436035 2 1 0 1.228455 1.052327 -0.434926 3 1 0 1.107548 -0.000953 1.181988 4 5 0 0.767752 0.000100 -0.055697 5 7 0 -0.699393 0.000001 -0.017048 6 1 0 -1.253676 -0.846069 0.043259 7 1 0 -1.253814 0.845961 0.043536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.104101 0.000000 3 H 1.933092 1.933502 0.000000 4 B 1.209694 1.209646 1.283482 0.000000 5 N 2.235722 2.235757 2.168576 1.467654 0.000000 6 H 2.536357 3.161256 2.754325 2.193619 1.013263 7 H 3.161193 2.536370 2.754881 2.193640 1.013263 6 7 6 H 0.000000 7 H 1.692030 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 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 1.228474 -1.051774 -0.436035 2 1 0 1.228455 1.052327 -0.434926 3 1 0 1.107548 -0.000953 1.181988 4 5 0 0.767752 0.000100 -0.055697 5 7 0 -0.699393 0.000001 -0.017048 6 1 0 -1.253676 -0.846069 0.043259 7 1 0 -1.253814 0.845961 0.043536 --------------------------------------------------------------------- Rotational constants (GHZ): 91.9285992 22.3535423 20.6629755 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 36.0492540589 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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= 55 RedAO= T EigKep= 7.37D-03 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 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. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=3277427. 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(UB3LYP) = -82.5686898209 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0101 = 0.0000 = 0.0000 = 0.5000 = 0.7562 S= 0.5031 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7562, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 9 NBE= 8 NFC= 0 NFV= 0 NROrb= 55 NOA= 9 NOB= 8 NVA= 46 NVB= 47 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=3248539. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.29D-15 4.17D-09 XBig12= 1.01D+02 9.02D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.29D-15 4.17D-09 XBig12= 7.67D+00 6.15D-01. 21 vectors produced by pass 2 Test12= 3.29D-15 4.17D-09 XBig12= 1.22D-01 7.47D-02. 21 vectors produced by pass 3 Test12= 3.29D-15 4.17D-09 XBig12= 5.98D-04 9.10D-03. 21 vectors produced by pass 4 Test12= 3.29D-15 4.17D-09 XBig12= 4.40D-06 6.74D-04. 20 vectors produced by pass 5 Test12= 3.29D-15 4.17D-09 XBig12= 7.30D-09 1.95D-05. 5 vectors produced by pass 6 Test12= 3.29D-15 4.17D-09 XBig12= 1.03D-11 5.35D-07. 2 vectors produced by pass 7 Test12= 3.29D-15 4.17D-09 XBig12= 2.33D-14 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 132 with 24 vectors. Isotropic polarizability for W= 0.000000 27.55 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: Alpha Orbitals: 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) Beta Orbitals: Occupied (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) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.38536 -6.70332 -0.89967 -0.54306 -0.53375 Alpha occ. eigenvalues -- -0.40084 -0.36856 -0.30487 -0.25583 Alpha virt. eigenvalues -- 0.05844 0.12112 0.16670 0.19728 0.22285 Alpha virt. eigenvalues -- 0.24299 0.43172 0.43528 0.52489 0.67369 Alpha virt. eigenvalues -- 0.69041 0.70160 0.77328 0.82518 0.85501 Alpha virt. eigenvalues -- 0.86370 0.95289 0.97133 1.16366 1.22366 Alpha virt. eigenvalues -- 1.36489 1.41376 1.68493 1.68862 1.72769 Alpha virt. eigenvalues -- 1.87625 2.02606 2.05391 2.11849 2.23122 Alpha virt. eigenvalues -- 2.23140 2.30185 2.44451 2.47249 2.51476 Alpha virt. eigenvalues -- 2.61199 2.62959 2.70003 2.90217 2.95829 Alpha virt. eigenvalues -- 3.11313 3.22034 3.30719 3.47829 3.63431 Alpha virt. eigenvalues -- 4.06259 Beta occ. eigenvalues -- -14.37325 -6.70327 -0.86966 -0.53029 -0.52527 Beta occ. eigenvalues -- -0.37682 -0.31034 -0.29649 Beta virt. eigenvalues -- -0.13285 0.06522 0.12437 0.18305 0.20279 Beta virt. eigenvalues -- 0.22751 0.25170 0.43711 0.44078 0.52867 Beta virt. eigenvalues -- 0.68760 0.70807 0.73668 0.77474 0.85550 Beta virt. eigenvalues -- 0.86222 0.87773 0.97419 0.97914 1.17907 Beta virt. eigenvalues -- 1.23813 1.37295 1.43598 1.69514 1.70678 Beta virt. eigenvalues -- 1.74329 1.90646 2.04691 2.08534 2.12357 Beta virt. eigenvalues -- 2.23941 2.25360 2.32266 2.46221 2.49227 Beta virt. eigenvalues -- 2.53337 2.62281 2.64845 2.71766 2.91446 Beta virt. eigenvalues -- 2.99004 3.12208 3.22789 3.31936 3.48409 Beta virt. eigenvalues -- 3.63744 4.08076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.714744 -0.014181 -0.019698 0.401959 -0.023869 -0.002831 2 H -0.014181 0.714696 -0.019679 0.402034 -0.023862 0.003386 3 H -0.019698 -0.019679 0.768461 0.293975 -0.028191 0.001332 4 B 0.401959 0.402034 0.293975 3.586414 0.370099 -0.031846 5 N -0.023869 -0.023862 -0.028191 0.370099 6.466590 0.343816 6 H -0.002831 0.003386 0.001332 -0.031846 0.343816 0.437205 7 H 0.003386 -0.002833 0.001336 -0.031841 0.343817 -0.028964 7 1 H 0.003386 2 H -0.002833 3 H 0.001336 4 B -0.031841 5 N 0.343817 6 H -0.028964 7 H 0.437194 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.066897 0.006738 -0.026827 0.014153 -0.002804 0.000458 2 H 0.006738 0.066590 -0.026759 0.014107 -0.002786 -0.000018 3 H -0.026827 -0.026759 0.401557 0.046808 -0.046444 -0.000422 4 B 0.014153 0.014107 0.046808 -0.035649 -0.067678 0.001561 5 N -0.002804 -0.002786 -0.046444 -0.067678 0.727349 -0.002533 6 H 0.000458 -0.000018 -0.000422 0.001561 -0.002533 -0.021526 7 H -0.000017 0.000459 -0.000422 0.001560 -0.002533 0.001555 7 1 H -0.000017 2 H 0.000459 3 H -0.000422 4 B 0.001560 5 N -0.002533 6 H 0.001555 7 H -0.021529 Mulliken charges and spin densities: 1 2 1 H -0.059510 0.058599 2 H -0.059562 0.058330 3 H 0.002463 0.347491 4 B 0.009205 -0.025139 5 N -0.448401 0.602570 6 H 0.277901 -0.020925 7 H 0.277904 -0.020927 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 B -0.107403 0.439282 5 N 0.107403 0.560718 APT charges: 1 1 H -0.114417 2 H -0.114598 3 H 0.095276 4 B -0.040504 5 N -0.233689 6 H 0.203908 7 H 0.204024 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 B -0.174243 5 N 0.174243 Electronic spatial extent (au): = 100.7000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1931 Y= -0.0008 Z= 0.4782 Tot= 3.2287 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.5014 YY= -13.9526 ZZ= -15.7564 XY= -0.0009 XZ= 0.2754 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9021 YY= 0.4509 ZZ= -1.3529 XY= -0.0009 XZ= 0.2754 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.6906 YYY= -0.0017 ZZZ= 0.5127 XYY= -6.7179 XXY= -0.0010 XXZ= 0.9131 XZZ= -2.7230 YZZ= -0.0003 YYZ= 0.3688 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -83.7434 YYYY= -32.5157 ZZZZ= -26.9982 XXXY= -0.0024 XXXZ= 0.5311 YYYX= -0.0009 YYYZ= 0.0009 ZZZX= 0.6248 ZZZY= -0.0005 XXYY= -17.8918 XXZZ= -19.6725 YYZZ= -10.4934 XXYZ= 0.0004 YYXZ= -0.0359 ZZXY= -0.0007 N-N= 3.604925405893D+01 E-N=-2.631394351740D+02 KE= 8.174237186803D+01 Exact polarizability: 37.675 -0.006 24.275 2.770 0.001 20.703 Approx polarizability: 52.231 -0.012 31.579 5.937 0.000 28.247 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.02423 108.30215 38.64490 36.12571 2 H(1) 0.02412 107.82225 38.47366 35.96563 3 H(1) 0.14279 638.26196 227.74773 212.90127 4 B(11) -0.02821 -40.46417 -14.43862 -13.49739 5 N(14) 0.09113 29.44560 10.50692 9.82199 6 H(1) -0.00965 -43.11452 -15.38433 -14.38145 7 H(1) -0.00965 -43.11809 -15.38561 -14.38265 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -0.003114 0.010060 -0.006946 2 Atom -0.003118 0.010056 -0.006939 3 Atom -0.005157 -0.013133 0.018290 4 Atom -0.019859 -0.057152 0.077010 5 Atom -0.636718 -0.658795 1.295512 6 Atom -0.021789 0.036191 -0.014402 7 Atom -0.021773 0.036168 -0.014395 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.010273 -0.001979 0.001737 2 Atom 0.010264 -0.001969 -0.001729 3 Atom -0.000011 0.011640 -0.000043 4 Atom -0.000004 -0.001805 -0.000009 5 Atom -0.000037 0.195557 -0.000300 6 Atom 0.064267 0.002215 -0.006546 7 Atom -0.064282 0.002193 0.006561 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0091 -4.881 -1.742 -1.628 0.8159 0.3985 0.4189 1 H(1) Bbb -0.0068 -3.626 -1.294 -1.210 -0.3217 -0.2890 0.9016 Bcc 0.0159 8.507 3.035 2.838 -0.4804 0.8704 0.1076 Baa -0.0091 -4.876 -1.740 -1.627 0.8166 -0.3991 0.4170 2 H(1) Bbb -0.0068 -3.624 -1.293 -1.209 -0.3203 0.2878 0.9026 Bcc 0.0159 8.500 3.033 2.835 0.4802 0.8706 -0.1072 Baa -0.0131 -7.007 -2.500 -2.337 -0.0014 1.0000 0.0019 3 H(1) Bbb -0.0100 -5.311 -1.895 -1.772 0.9246 0.0020 -0.3810 Bcc 0.0231 12.318 4.395 4.109 0.3810 -0.0012 0.9246 Baa -0.0572 -9.785 -3.492 -3.264 0.0001 1.0000 0.0001 4 B(11) Bbb -0.0199 -3.406 -1.215 -1.136 0.9998 -0.0001 0.0186 Bcc 0.0770 13.191 4.707 4.400 -0.0186 -0.0001 0.9998 Baa -0.6588 -25.408 -9.066 -8.475 0.0028 1.0000 -0.0001 5 N(14) Bbb -0.6563 -25.312 -9.032 -8.443 0.9950 -0.0028 -0.0997 Bcc 1.3151 50.721 18.098 16.919 0.0997 -0.0002 0.9950 Baa -0.0639 -34.091 -12.165 -11.372 0.8332 -0.5421 -0.1090 6 H(1) Bbb -0.0140 -7.475 -2.667 -2.493 0.1168 -0.0201 0.9930 Bcc 0.0779 41.566 14.832 13.865 0.5405 0.8401 -0.0466 Baa -0.0639 -34.095 -12.166 -11.373 0.8331 0.5423 -0.1088 7 H(1) Bbb -0.0140 -7.473 -2.667 -2.493 0.1168 0.0198 0.9930 Bcc 0.0779 41.569 14.833 13.866 -0.5406 0.8400 0.0469 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -189.1538 -12.3968 -0.0008 0.0007 0.0015 5.9777 Low frequencies --- 15.4181 454.5913 702.3269 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.1140840 17.6565481 15.3384117 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 -- -189.1471 454.5908 702.3262 Red. masses -- 1.0500 1.0783 1.0449 Frc consts -- 0.0221 0.1313 0.3037 IR Inten -- 21.8618 85.6117 1.3639 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.01 0.03 0.13 0.03 0.06 0.41 0.19 -0.13 2 1 -0.03 -0.01 -0.03 0.13 -0.03 0.06 -0.41 0.19 0.13 3 1 0.00 0.66 0.00 -0.62 0.00 0.18 0.00 0.09 0.00 4 5 0.00 -0.06 0.00 0.02 0.00 -0.05 0.00 -0.05 0.00 5 7 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.03 0.00 6 1 -0.08 0.02 -0.52 0.06 0.00 0.52 -0.42 0.26 0.16 7 1 0.08 0.02 0.52 0.05 0.00 0.51 0.42 0.26 -0.16 4 5 6 A A A Frequencies -- 727.7734 875.5118 914.8049 Red. masses -- 1.4152 1.4453 1.0891 Frc consts -- 0.4416 0.6527 0.5370 IR Inten -- 90.5098 129.8266 2.0320 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 -0.01 -0.04 0.23 -0.09 0.61 -0.12 0.07 -0.48 2 1 -0.12 0.01 -0.04 0.22 0.09 0.61 0.12 0.07 0.49 3 1 0.71 0.00 -0.15 0.27 0.00 -0.09 0.00 0.47 0.00 4 5 -0.03 0.00 0.12 -0.16 0.00 -0.12 0.00 -0.08 0.00 5 7 -0.01 0.00 -0.14 0.06 0.00 0.01 0.00 0.03 0.00 6 1 0.03 0.01 0.45 0.10 -0.01 0.02 0.21 -0.08 0.29 7 1 0.03 -0.01 0.45 0.10 0.01 0.02 -0.20 -0.08 -0.29 7 8 9 A A A Frequencies -- 1019.8707 1101.7785 1211.7040 Red. masses -- 1.9730 1.3211 1.2789 Frc consts -- 1.2091 0.9449 1.1064 IR Inten -- 0.2531 26.3497 18.1211 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 0.09 0.15 -0.53 -0.06 -0.13 -0.47 -0.40 0.31 2 1 0.54 -0.09 0.15 0.53 -0.06 0.13 -0.47 0.40 0.31 3 1 0.31 0.00 -0.10 0.00 0.16 0.00 -0.04 0.00 -0.03 4 5 0.19 0.00 -0.04 0.00 0.12 0.00 0.15 0.00 -0.05 5 7 -0.21 0.00 0.01 0.00 -0.12 0.00 -0.04 0.00 -0.01 6 1 -0.28 0.03 0.02 -0.39 0.15 0.04 -0.09 0.03 0.03 7 1 -0.28 -0.03 0.02 0.39 0.15 -0.04 -0.09 -0.03 0.03 10 11 12 A A A Frequencies -- 1613.0445 1925.0031 2465.5650 Red. masses -- 1.1459 1.0603 1.0436 Frc consts -- 1.7567 2.3149 3.7379 IR Inten -- 20.2890 54.6030 31.3028 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.03 0.00 -0.04 0.02 -0.05 -0.27 0.61 0.22 2 1 0.01 -0.03 0.00 -0.04 -0.02 -0.05 -0.27 -0.61 0.22 3 1 -0.01 0.00 0.02 0.30 0.00 0.95 0.01 0.00 -0.05 4 5 -0.03 0.00 0.00 0.00 0.00 -0.07 0.05 0.00 -0.03 5 7 0.10 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.56 0.42 0.05 0.00 0.00 -0.01 0.01 -0.01 0.00 7 1 -0.56 -0.42 0.05 0.00 0.00 -0.01 0.01 0.01 0.00 13 14 15 A A A Frequencies -- 2537.7422 3555.4317 3664.1284 Red. masses -- 1.1179 1.0493 1.0992 Frc consts -- 4.2418 7.8148 8.6947 IR Inten -- 105.6486 29.7137 23.4019 Atom AN X Y Z X Y Z X Y Z 1 1 -0.27 0.60 0.24 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.27 0.61 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.06 0.00 0.01 0.00 0.08 0.00 6 1 0.00 -0.01 0.02 0.37 0.60 -0.04 -0.39 -0.59 0.04 7 1 0.00 -0.01 -0.02 0.37 -0.60 -0.04 0.39 -0.59 -0.04 ------------------- - 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 5 and mass 11.00931 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 30.05150 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 19.63199 80.73625 87.34179 X 0.99996 -0.00003 0.00931 Y 0.00003 1.00000 0.00001 Z -0.00931 -0.00001 0.99996 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.41187 1.07280 0.99167 Rotational constants (GHZ): 91.92860 22.35354 20.66298 1 imaginary frequencies ignored. Zero-point vibrational energy 136190.5 (Joules/Mol) 32.55031 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 654.05 1010.49 1047.10 1259.66 1316.20 (Kelvin) 1467.36 1585.21 1743.37 2320.81 2769.65 3547.39 3651.24 5115.47 5271.86 Zero-point correction= 0.051872 (Hartree/Particle) Thermal correction to Energy= 0.055368 Thermal correction to Enthalpy= 0.056312 Thermal correction to Gibbs Free Energy= 0.028317 Sum of electronic and zero-point Energies= -82.516818 Sum of electronic and thermal Energies= -82.513322 Sum of electronic and thermal Enthalpies= -82.512378 Sum of electronic and thermal Free Energies= -82.540373 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.744 10.830 58.920 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 19.565 Vibrational 32.966 4.868 1.843 Vibration 1 0.813 1.351 0.782 Q Log10(Q) Ln(Q) Total Bot 0.944336D-13 -13.024873 -29.990879 Total V=0 0.683350D+11 10.834643 24.947688 Vib (Bot) 0.173128D-23 -23.761632 -54.713179 Vib (Bot) 1 0.375825D+00 -0.425014 -0.978630 Vib (V=0) 0.125281D+01 0.097885 0.225388 Vib (V=0) 1 0.112550D+01 0.051344 0.118224 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.647522D+07 6.811255 15.683493 Rotational 0.421186D+04 3.624474 8.345660 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006278 -0.000118701 -0.000056431 2 1 -0.000006606 0.000118575 -0.000055567 3 1 -0.000067819 -0.000000623 -0.000189917 4 5 0.000183571 0.000000732 0.000327864 5 7 -0.000111525 0.000000507 -0.000038598 6 1 0.000004179 0.000074918 0.000007348 7 1 0.000004478 -0.000075409 0.000005301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327864 RMS 0.000107286 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. ITU= 0 Eigenvalues --- -0.00152 0.01012 0.02157 0.03565 0.04422 Eigenvalues --- 0.05787 0.08214 0.10241 0.12135 0.20674 Eigenvalues --- 0.25589 0.42298 0.50572 0.94003 0.99819 Eigenvalue 1 is -1.52D-03 should be greater than 0.000000 Eigenvector: Y3 Z7 Z6 Y4 Y1 1 0.60348 0.53201 -0.53153 -0.14602 -0.10867 Y2 X7 X6 Z2 Z1 1 -0.10856 0.10541 -0.10530 -0.03429 0.03418 Angle between quadratic step and forces= 43.93 degrees. Linear search not attempted -- first point. TrRot= 0.000181 0.000034 0.000187 0.000002 -0.000066 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.32148 -0.00001 0.00000 -0.00085 -0.00061 2.32087 Y1 -1.98756 -0.00012 0.00000 -0.00060 -0.00055 -1.98812 Z1 -0.82399 -0.00006 0.00000 -0.00075 -0.00041 -0.82440 X2 2.32144 -0.00001 0.00000 -0.00086 -0.00064 2.32081 Y2 1.98861 0.00012 0.00000 0.00084 0.00089 1.98950 Z2 -0.82189 -0.00006 0.00000 -0.00066 -0.00032 -0.82221 X3 2.09296 -0.00007 0.00000 0.00005 0.00008 2.09305 Y3 -0.00180 0.00000 0.00000 -0.00068 -0.00064 -0.00244 Z3 2.23363 -0.00019 0.00000 -0.00068 -0.00036 2.23328 X4 1.45084 0.00018 0.00000 0.00088 0.00107 1.45191 Y4 0.00019 0.00000 0.00000 0.00016 0.00020 0.00039 Z4 -0.10525 0.00033 0.00000 0.00131 0.00160 -0.10366 X5 -1.32166 -0.00011 0.00000 0.00008 0.00026 -1.32140 Y5 0.00000 0.00000 0.00000 0.00003 0.00006 0.00006 Z5 -0.03222 -0.00004 0.00000 -0.00010 0.00000 -0.03222 X6 -2.36910 0.00000 0.00000 -0.00015 0.00003 -2.36907 Y6 -1.59884 0.00007 0.00000 0.00031 0.00034 -1.59850 Z6 0.08175 0.00001 0.00000 0.00032 0.00035 0.08210 X7 -2.36937 0.00000 0.00000 -0.00037 -0.00021 -2.36957 Y7 1.59863 -0.00008 0.00000 -0.00032 -0.00030 1.59834 Z7 0.08227 0.00001 0.00000 -0.00089 -0.00086 0.08141 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.001595 0.001800 YES RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-5.108244D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|UB3LYP|6-31G(d,p)|B1H5N1(2)|WL4015 |02-May-2018|0||# freq ub3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||NH3BH3 frequencies||0,2|H,1.228474,-1.051774,-0.436035|H ,1.228455,1.052327,-0.434926|H,1.107548,-0.000953,1.181988|B,0.767752, 0.0001,-0.055697|N,-0.699393,0.000001,-0.017048|H,-1.253676,-0.846069, 0.043259|H,-1.253814,0.845961,0.043536||Version=EM64W-G09RevD.01|State =2-A|HF=-82.5686898|S2=0.756246|S2-1=0.|S2A=0.750018|RMSD=2.302e-009|R MSF=1.073e-004|ZeroPoint=0.0518722|Thermal=0.0553676|Dipole=-1.2562488 ,-0.0002996,0.1881359|DipoleDeriv=-0.053462,-0.0071775,0.0493702,0.009 7447,-0.2303898,-0.0426771,0.2287817,-0.0968658,-0.0594005,-0.053724,0 .0070095,0.0493967,-0.0102972,-0.2306714,0.042641,0.2284409,0.0967378, -0.059398,0.2233549,-0.0000816,0.0128121,-0.0005295,0.1507441,0.000248 5,0.1420853,0.0003593,-0.0882707,-0.2854054,0.0003592,-0.193187,0.0011 254,0.1394753,-0.0002428,-0.6018236,-0.0002997,0.0244172,-0.1550328,-0 .0000566,0.032452,-0.0000334,-0.1376885,0.0000716,-0.0182648,0.0001049 ,-0.4083462,0.1621068,-0.0396092,0.0245618,0.0459508,0.1542249,0.02314 8,0.0104155,-0.0494698,0.2953938,0.1621625,0.0395562,0.0245942,-0.0459 609,0.1543054,-0.0231892,0.0103651,0.0494334,0.2956044|Polar=37.675255 6,-0.0056927,24.2745803,2.7701647,0.0005503,20.7033661|PG=C01 [X(B1H5N 1)]|NImag=1||0.06304357,-0.06202872,0.17308205,-0.02582133,0.05407974, 0.04363608,0.00474206,0.00485713,-0.00416791,0.06306604,-0.00484890,-0 .00950835,0.00695391,0.06207505,0.17325044,-0.00416748,-0.00696960,0.0 0319901,-0.02575886,-0.05396513,0.04353638,0.00106561,0.00279944,0.001 82936,0.00106707,-0.00279572,0.00183088,0.02569606,-0.00064798,-0.0063 8594,-0.01057160,0.00066619,-0.00640289,0.01057393,-0.00002421,0.00771 243,-0.00283354,-0.00460439,-0.01043178,-0.00283366,0.00459304,-0.0104 0471,0.03452558,-0.00010351,0.12196867,-0.05087485,0.05133795,0.034931 48,-0.05090632,-0.05141084,0.03486017,-0.00312373,-0.00001822,-0.01347 663,0.34417403,0.04306830,-0.15975130,-0.05204259,-0.04312729,-0.15990 494,0.05194270,0.00000595,0.00828344,0.00011805,0.00010217,0.37712493, 0.02534012,-0.03955018,-0.03912536,0.02530026,0.03947153,-0.03905704,- 0.02536582,0.00010101,-0.09354007,-0.05865906,-0.00002196,0.18862823,- 0.01426229,0.00195324,-0.00494029,-0.01425622,-0.00194318,-0.00493536, -0.02212854,0.00001853,-0.01288474,-0.24122622,-0.00003530,0.02334180, 0.65539738,0.02413480,0.00066007,0.00154592,-0.02414770,0.00066225,-0. 00154812,0.00001569,-0.00293632,-0.00000240,-0.00001095,-0.07206959,0. 00000016,-0.00001342,0.73874705,0.00811024,-0.00129653,0.00138230,0.00 808610,0.00129010,0.00138219,-0.01721552,-0.00000124,-0.00543674,0.005 38354,0.00000319,-0.02742683,-0.03518112,0.00010403,0.06444157,0.00151 669,0.00170990,-0.00057055,-0.00523105,0.00063234,-0.00125746,-0.00128 571,-0.00009519,-0.00124877,0.00097737,-0.02322300,0.00501621,-0.18173 286,-0.18374804,0.01537689,0.17334076,0.00014813,0.00084974,-0.0012548 2,-0.00017475,0.00105613,-0.00128844,-0.00111351,-0.00013313,-0.000680 49,0.00598303,0.00315260,0.00325819,-0.16848692,-0.33256656,0.01739408 ,0.18418149,0.34613736,-0.00197851,0.00255681,-0.00308873,0.00134887,0 .00420978,0.00444191,0.00219800,0.00477836,-0.00106854,-0.00151645,-0. 01197737,0.00523717,0.01727034,0.02255651,-0.01716322,-0.01626510,-0.0 1977319,0.00933120,-0.00523079,-0.00062894,-0.00126076,0.00151840,-0.0 0170874,-0.00057189,-0.00129077,0.00010089,-0.00124825,0.00097971,0.02 320916,0.00502649,-0.18179127,0.18376962,0.01543987,0.01241479,-0.0205 3748,-0.00105716,0.17339994,0.00017436,0.00105374,0.00128945,-0.000148 63,0.00084735,0.00125465,0.00111236,-0.00013760,0.00067970,-0.00598313 ,0.00316486,-0.00325876,0.16850705,-0.33249691,-0.01749363,0.02054250, -0.01849614,-0.00235090,-0.18420451,0.34606469,0.00135049,-0.00421586, 0.00442849,-0.00197480,-0.00255323,-0.00309775,0.00219752,-0.00477696, -0.00108683,-0.00152305,0.01197798,0.00528389,0.01732937,-0.02265610,- 0.01717927,-0.00105122,0.00234467,0.00231020,-0.01632830,0.01987949,0. 00934126||0.00000628,0.00011870,0.00005643,0.00000661,-0.00011858,0.00 005557,0.00006782,0.00000062,0.00018992,-0.00018357,-0.00000073,-0.000 32786,0.00011153,-0.00000051,0.00003860,-0.00000418,-0.00007492,-0.000 00735,-0.00000448,0.00007541,-0.00000530|||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 02 19:44:30 2018.