Entering Gaussian System, Link 0=g16 Input=/Users/tricia/Files/work/jobs/phunt_nh3_freq.com Output=/Users/tricia/Files/work/jobs/phunt_nh3_freq.log Initial command: /Applications/g16/l1.exe "/Users/tricia/Files/work/jobs/tmp/Gau-2170.inp" -scrdir="/Users/tricia/Files/work/jobs/tmp/" Entering Link 1 = /Applications/g16/l1.exe PID= 2171. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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. 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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 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: EM64M-G16RevA.03 25-Dec-2016 1-May-2018 ****************************************** %chk=phunt_nh3_freq.chk ------------------------------------ # freq b3lyp/3-21g 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=5,11=2,25=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=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.09692 H 0. 0.96914 -0.22615 H -0.8393 -0.48457 -0.22615 H 0.8393 -0.48457 -0.22615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 7 0 0.000000 0.000000 0.096922 2 1 0 0.000000 0.969143 -0.226150 3 1 0 -0.839302 -0.484571 -0.226150 4 1 0 0.839302 -0.484571 -0.226150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021574 0.000000 3 H 1.021574 1.678604 0.000000 4 H 1.021574 1.678604 1.678604 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.096922 2 1 0 0.000000 0.969143 -0.226150 3 1 0 -0.839302 -0.484571 -0.226150 4 1 0 0.839302 -0.484571 -0.226150 --------------------------------------------------------------------- Rotational constants (GHZ): 300.9249233 300.9249233 177.9653641 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8237867874 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= 7.28D-02 NBF= 11 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 11 4 ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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 orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=869501. 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) = -56.2291293885 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 15 NOA= 5 NOB= 5 NVA= 10 NVB= 10 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=869670. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.56D-16 1.11D-08 XBig12= 3.94D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.56D-16 1.11D-08 XBig12= 1.29D-01 1.45D-01. 9 vectors produced by pass 2 Test12= 5.56D-16 1.11D-08 XBig12= 5.26D-04 1.05D-02. 9 vectors produced by pass 3 Test12= 5.56D-16 1.11D-08 XBig12= 8.12D-08 2.38D-04. 6 vectors produced by pass 4 Test12= 5.56D-16 1.11D-08 XBig12= 1.33D-11 1.74D-06. 1 vectors produced by pass 5 Test12= 5.56D-16 1.11D-08 XBig12= 1.24D-15 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 43 with 9 vectors. Isotropic polarizability for W= 0.000000 6.58 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) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.19998 -0.82850 -0.44684 -0.44684 -0.20848 Alpha virt. eigenvalues -- 0.11181 0.20437 0.20437 0.92893 0.92893 Alpha virt. eigenvalues -- 0.99970 1.11372 1.25392 1.25392 2.26509 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.790420 0.326949 0.326949 0.326949 2 H 0.326949 0.490292 -0.037165 -0.037165 3 H 0.326949 -0.037165 0.490292 -0.037165 4 H 0.326949 -0.037165 -0.037165 0.490292 Mulliken charges: 1 1 N -0.771267 2 H 0.257089 3 H 0.257089 4 H 0.257089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.436113 2 H 0.145371 3 H 0.145371 4 H 0.145371 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 25.9303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -1.8501 Tot= 1.8501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8422 YY= -5.8422 ZZ= -8.6059 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9212 YY= 0.9212 ZZ= -1.8424 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.8172 ZZZ= -1.3143 XYY= 0.0000 XXY= -0.8172 XXZ= -0.7163 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7163 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.9878 YYYY= -8.9878 ZZZZ= -7.9257 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2581 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -2.9959 XXZZ= -2.9327 YYZZ= -2.9327 XXYZ= 0.2581 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.182378678743D+01 E-N=-1.549346810960D+02 KE= 5.575593688336D+01 Symmetry A' KE= 5.320802769611D+01 Symmetry A" KE= 2.547909187253D+00 Exact polarizability: 8.467 -0.000 8.467 -0.000 -0.000 2.816 Approx polarizability: 9.754 -0.000 9.754 0.000 0.000 3.183 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 --- -29.1845 -27.0206 -27.0196 0.0008 0.0022 0.0076 Low frequencies --- 763.1907 1745.2285 1745.2285 Diagonal vibrational polarizability: 0.1263116 0.1263111 11.9966244 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 A1 E E Frequencies -- 763.1907 1745.2285 1745.2285 Red. masses -- 1.1940 1.0760 1.0760 Frc consts -- 0.4097 1.9309 1.9309 IR Inten -- 259.5993 14.0129 14.0129 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 -0.12 -0.07 -0.00 0.00 0.00 -0.07 0.00 2 1 -0.00 0.15 0.55 0.78 -0.00 -0.00 -0.00 -0.11 -0.22 3 1 -0.13 -0.07 0.55 0.12 -0.38 0.19 -0.38 0.56 0.11 4 1 0.13 -0.07 0.55 0.12 0.38 -0.19 0.38 0.56 0.11 4 5 6 A1 E E Frequencies -- 3390.4622 3543.4037 3543.4037 Red. masses -- 1.0168 1.0907 1.0907 Frc consts -- 6.8869 8.0687 8.0687 IR Inten -- 1.0459 1.1669 1.1670 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.03 0.00 -0.08 0.00 -0.08 -0.00 -0.00 2 1 -0.00 0.56 -0.12 0.00 0.77 -0.25 -0.04 0.00 -0.00 3 1 -0.49 -0.28 -0.12 0.35 0.17 0.12 0.57 0.35 0.21 4 1 0.49 -0.28 -0.12 -0.35 0.17 0.12 0.57 -0.35 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.99731 5.99731 10.14097 X -0.31623 0.94868 0.00000 Y 0.94868 0.31623 0.00000 Z -0.00000 -0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.44212 14.44212 8.54099 Rotational constants (GHZ): 300.92492 300.92492 177.96536 Zero-point vibrational energy 88110.5 (Joules/Mol) 21.05890 (Kcal/Mol) Vibrational temperatures: 1098.06 2510.99 2510.99 4878.12 5098.17 (Kelvin) 5098.17 Zero-point correction= 0.033559 (Hartree/Particle) Thermal correction to Energy= 0.036485 Thermal correction to Enthalpy= 0.037429 Thermal correction to Gibbs Free Energy= 0.015493 Sum of electronic and zero-point Energies= -56.195570 Sum of electronic and thermal Energies= -56.192644 Sum of electronic and thermal Enthalpies= -56.191700 Sum of electronic and thermal Free Energies= -56.213637 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.895 6.737 46.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.481 Vibrational 21.117 0.775 0.248 Q Log10(Q) Ln(Q) Total Bot 0.747883D-07 -7.126166 -16.408605 Total V=0 0.204229D+09 8.310118 19.134753 Vib (Bot) 0.375810D-15 -15.425031 -35.517447 Vib (V=0) 0.102625D+01 0.011253 0.025911 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276149D+07 6.441144 14.831282 Rotational 0.720644D+02 1.857721 4.277560 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000000000 -0.000000000 0.000034256 2 1 -0.000000000 0.000056242 -0.000011419 3 1 -0.000048707 -0.000028121 -0.000011419 4 1 0.000048707 -0.000028121 -0.000011419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056242 RMS 0.000030351 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 0.65499 Y1 0.00000 0.65499 Z1 -0.00000 0.00000 0.11010 X2 -0.06773 0.00000 -0.00000 0.06605 Y2 0.00000 -0.36892 0.08519 -0.00000 0.40552 Z2 -0.00000 0.14558 -0.03670 0.00000 -0.11039 X3 -0.29363 -0.13042 -0.07378 0.00084 0.00451 Y3 -0.13042 -0.14303 -0.04260 -0.03766 -0.01830 Z3 -0.12608 -0.07279 -0.03670 0.01304 0.01260 X4 -0.29363 0.13042 0.07378 0.00084 -0.00451 Y4 0.13042 -0.14303 -0.04260 0.03766 -0.01830 Z4 0.12608 -0.07279 -0.03670 -0.01304 0.01260 Z2 X3 Y3 Z3 X4 Z2 0.04457 X3 -0.00439 0.32065 Y3 -0.01759 0.14700 0.15092 Z3 -0.00394 0.09560 0.05520 0.04457 X4 0.00439 -0.02787 0.02109 0.01743 0.32065 Y4 -0.01759 -0.02109 0.01041 0.00499 -0.14700 Z4 -0.00394 -0.01743 0.00499 -0.00394 -0.09560 Y4 Z4 Y4 0.15092 Z4 0.05520 0.04457 ITU= 0 Eigenvalues --- 0.05322 0.15040 0.15040 0.47978 0.86485 Eigenvalues --- 0.86485 Angle between quadratic step and forces= 23.18 degrees. ClnCor: largest displacement from symmetrization is 5.90D-12 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.17D-26 for atom 2. B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Y1 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 Z1 0.18316 0.00003 0.00000 -0.00000 -0.00000 0.18315 X2 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Y2 1.83141 0.00006 0.00000 0.00014 0.00014 1.83155 Z2 -0.42736 -0.00001 0.00000 0.00000 0.00000 -0.42736 X3 -1.58605 -0.00005 0.00000 -0.00012 -0.00012 -1.58617 Y3 -0.91571 -0.00003 0.00000 -0.00007 -0.00007 -0.91578 Z3 -0.42736 -0.00001 0.00000 0.00000 0.00000 -0.42736 X4 1.58605 0.00005 0.00000 0.00012 0.00012 1.58617 Y4 -0.91571 -0.00003 0.00000 -0.00007 -0.00007 -0.91578 Z4 -0.42736 -0.00001 0.00000 0.00000 0.00000 -0.42736 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.140595D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.727889D+00 0.185011D+01 0.617130D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.727889D+00 -0.185011D+01 -0.617130D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.658329D+01 0.975543D+00 0.108544D+01 aniso 0.565097D+01 0.837388D+00 0.931720D+00 xx 0.846695D+01 0.125467D+01 0.139601D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.846695D+01 0.125467D+01 0.139601D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.281598D+01 0.417285D+00 0.464292D+00 ---------------------------------------------------------------------- Dipole orientation: 7 -0.00000000 -0.00000000 -0.18315534 1 -0.00000000 -1.83141398 0.42736247 1 -1.58605103 0.91570699 0.42736247 1 1.58605103 0.91570699 0.42736247 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.727889D+00 0.185011D+01 0.617130D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.727889D+00 0.185011D+01 0.617130D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.658329D+01 0.975543D+00 0.108544D+01 aniso 0.565097D+01 0.837388D+00 0.931720D+00 xx 0.846695D+01 0.125467D+01 0.139601D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.846695D+01 0.125467D+01 0.139601D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.281598D+01 0.417285D+00 0.464292D+00 ---------------------------------------------------------------------- 1\1\GINC-DYN1244-165\Freq\RB3LYP\3-21G\H3N1\TRICIA\01-May-2018\0\\# fr eq b3lyp/3-21g geom=connectivity\\Title Card Required\\0,1\N,0.,0.,0.0 9692163\H,-0.0000000002,0.96914254,-0.22615048\H,-0.8393020594,-0.4845 712702,-0.22615048\H,0.8393020596,-0.4845712698,-0.22615048\\Version=E M64M-G16RevA.03\State=1-A1\HF=-56.2291294\RMSD=3.020e-09\RMSF=3.035e-0 5\ZeroPoint=0.0335595\Thermal=0.0364853\Dipole=0.,0.,-0.7278891\Dipole Deriv=-0.2644027,0.,0.,0.,-0.2644027,0.0000001,0.,-0.0000002,-0.779532 8,0.1529754,0.,0.,0.,0.0232933,0.0878654,0.,0.2062042,0.2598443,0.0557 137,-0.0561539,-0.0760938,-0.0561541,0.1205548,-0.0439327,-0.1785779,- 0.103102,0.2598443,0.0557137,0.0561539,0.0760938,0.0561541,0.1205548,- 0.0439327,0.1785779,-0.103102,0.2598443\Polar=8.4669472,0.,8.4669516,0 .,-0.0000006,2.8159754\Quadrupole=0.6849001,0.6849001,-1.3698002,0.,0. ,0.\PG=C03V [C3(N1),3SGV(H1)]\NImag=0\\0.65498590,0.,0.65498593,0.,0.0 0000001,0.11009697,-0.06773327,0.,0.,0.06604686,0.,-0.36892401,0.08519 006,0.,0.40552350,0.,0.14558277,-0.03669900,0.,-0.11039432,0.04456951, -0.29362632,-0.13041939,-0.07377679,0.00084322,0.00450750,-0.00439367, 0.32065434,-0.13041942,-0.14303096,-0.04259503,-0.03766410,-0.01829975 ,-0.01759422,0.14699770,0.15091602,-0.12607839,-0.07279139,-0.03669899 ,0.01304021,0.01260214,-0.00393526,0.09560428,0.05519716,0.04456951,-0 .29362632,0.13041939,0.07377679,0.00084322,-0.00450750,0.00439367,-0.0 2787124,0.02108580,0.01743388,0.32065434,0.13041942,-0.14303096,-0.042 59503,0.03766410,-0.01829975,-0.01759422,-0.02108580,0.01041470,0.0049 9208,-0.14699770,0.15091602,0.12607839,-0.07279139,-0.03669899,-0.0130 4021,0.01260214,-0.00393526,-0.01743388,0.00499208,-0.00393526,-0.0956 0428,0.05519716,0.04456951\\0.,0.,-0.00003426,0.,-0.00005624,0.0000114 2,0.00004871,0.00002812,0.00001142,-0.00004871,0.00002812,0.00001142\\ \@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 2.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Tue May 1 06:14:06 2018.