Entering Link 1 = C:\G03W\l1.exe PID= 2196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Feb-2009 ****************************************** %chk=xxx2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 Variables: B1 1.00591 B2 1.00591 B3 1.00591 A1 116.25108 A2 116.25113 D1 -142.47593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0059 calculate D2E/DX2 analytically ! ! B2 1.0059 calculate D2E/DX2 analytically ! ! B3 1.0059 calculate D2E/DX2 analytically ! ! A1 116.2511 calculate D2E/DX2 analytically ! ! A2 116.2511 calculate D2E/DX2 analytically ! ! D1 -142.4759 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.005914 3 1 0 0.902168 0.000000 -0.444921 4 1 0 -0.715507 -0.549505 -0.444921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005914 0.000000 3 H 1.005913 1.708458 0.000000 4 H 1.005913 1.708458 1.708458 0.000000 Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 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 7 0 0.000000 0.000000 0.059184 2 1 0 0.000000 0.986379 -0.138095 3 1 0 -0.854229 -0.493189 -0.138095 4 1 0 0.854229 -0.493189 -0.138095 --------------------------------------------------------------------- Rotational constants (GHZ): 322.3881644 322.3881644 171.8000319 Standard basis: 6-31G (6D, 7F) There are 15 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9766094576 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1712537. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5318859047 A.U. after 10 cycles Convg = 0.9977D-09 -V/T = 2.0057 S**2 = 0.0000 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 doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 807475. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 7 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.50D-15 Conv= 1.00D-12. Inverted reduced A of dimension 44 with in-core refinement. Isotropic polarizability for W= 0.000000 6.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.28472 -0.83177 -0.46690 -0.46690 -0.21958 Alpha virt. eigenvalues -- 0.08521 0.17601 0.17601 0.72276 0.74529 Alpha virt. eigenvalues -- 0.74529 0.86503 0.95565 0.95565 1.20485 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.841553 0.341319 0.341319 0.341319 2 H 0.341319 0.432157 -0.030990 -0.030990 3 H 0.341319 -0.030990 0.432157 -0.030990 4 H 0.341319 -0.030990 -0.030990 0.432157 Mulliken atomic charges: 1 1 N -0.865510 2 H 0.288503 3 H 0.288503 4 H 0.288503 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.672795 2 H 0.224262 3 H 0.224264 4 H 0.224264 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.000004 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 25.9826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3238 Tot= 1.3238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6642 YY= -5.6642 ZZ= -9.2068 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1809 YY= 1.1809 ZZ= -2.3617 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0068 ZZZ= -1.1170 XYY= 0.0000 XXY= -1.0068 XXZ= -0.5748 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5748 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0289 YYYY= -9.0289 ZZZZ= -9.0442 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1859 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0096 XXZZ= -3.2631 YYZZ= -3.2631 XXYZ= 0.1859 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.197660945763D+01 E-N=-1.560078043216D+02 KE= 5.621167655797D+01 Exact polarizability: 8.571 0.000 8.571 0.000 0.000 3.013 Approx polarizability: 9.712 0.000 9.712 0.000 0.000 3.062 Full mass-weighted force constant matrix: Low frequencies --- -1.3083 -0.3343 -0.0029 5.6300 5.9164 36.3556 Low frequencies --- 452.3027 1680.4676 1680.4678 Diagonal vibrational polarizability: 0.4109961 0.4110090 78.8581510 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 E E Frequencies -- 452.3016 1680.4675 1680.4677 Red. masses -- 1.2010 1.0864 1.0864 Frc consts -- 0.1448 1.8075 1.8075 IR Inten -- 599.4721 41.7256 41.7245 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.08 0.00 -0.08 0.00 0.00 2 1 0.00 -0.10 -0.56 0.00 0.08 0.14 0.80 0.00 0.00 3 1 0.08 0.05 -0.56 0.38 -0.58 -0.07 0.14 -0.38 0.12 4 1 -0.08 0.05 -0.56 -0.38 -0.58 -0.07 0.14 0.38 -0.12 4 5 6 A E E Frequencies -- 3575.4284 3775.7592 3775.7593 Red. masses -- 1.0118 1.0982 1.0982 Frc consts -- 7.6211 9.2247 9.2247 IR Inten -- 0.0688 7.0892 7.0884 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.02 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.57 0.08 0.00 -0.80 0.15 0.03 0.00 0.00 3 1 0.49 0.29 0.08 -0.36 -0.18 -0.08 -0.59 -0.36 -0.13 4 1 -0.49 0.29 0.08 0.36 -0.18 -0.08 -0.59 0.36 0.13 ------------------- - 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 -- 5.59804 5.59804 10.50489 X -0.03625 0.99934 0.00000 Y 0.99934 0.03625 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 15.47217 15.47217 8.24509 Rotational constants (GHZ): 322.38816 322.38816 171.80003 Zero-point vibrational energy 89362.1 (Joules/Mol) 21.35806 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 650.76 2417.82 2417.82 5144.24 5432.47 (Kelvin) 5432.47 Zero-point correction= 0.034036 (Hartree/Particle) Thermal correction to Energy= 0.037135 Thermal correction to Enthalpy= 0.038079 Thermal correction to Gibbs Free Energy= 0.015929 Sum of electronic and zero-point Energies= -56.497850 Sum of electronic and thermal Energies= -56.494751 Sum of electronic and thermal Enthalpies= -56.493806 Sum of electronic and thermal Free Energies= -56.515957 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.303 7.396 46.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.379 Vibrational 21.525 1.434 0.800 Vibration 1 0.811 1.356 0.789 Q Log10(Q) Ln(Q) Total Bot 0.471260D-07 -7.326739 -16.870441 Total V=0 0.213213D+09 8.328813 19.177800 Vib (Bot) 0.249263D-15 -15.603341 -35.928021 Vib (Bot) 1 0.378435D+00 -0.422009 -0.971712 Vib (V=0) 0.112774D+01 0.052211 0.120220 Vib (V=0) 1 0.112707D+01 0.051950 0.119618 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.684631D+02 1.835457 4.226296 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006211 0.000018283 -0.000003862 2 1 0.000009745 -0.000028159 -0.000115514 3 1 -0.000099433 -0.000028269 0.000059543 4 1 0.000095898 0.000038144 0.000059833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115514 RMS 0.000059918 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 2 H 1 -0.000116( 1) 3 H 1 -0.000116( 2) 2 -0.000018( 4) 4 H 1 -0.000116( 3) 3 -0.000018( 5) 2 0.000048( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000115514 RMS 0.000084641 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: B1 B2 B3 A1 A2 B1 0.49154 B2 -0.00379 0.49154 B3 -0.00379 -0.00379 0.49154 A1 0.00721 0.02688 -0.01760 0.20866 A2 -0.01760 0.02689 0.00720 0.08003 0.20870 D1 -0.01904 -0.00548 -0.01901 0.05794 0.05799 D1 D1 0.03234 Eigenvalues --- 0.00674 0.12698 0.30465 0.48570 0.49699 Eigenvalues --- 0.50325 Angle between quadratic step and forces= 74.56 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 1.90090 -0.00012 0.00000 -0.00003 -0.00003 1.90087 B2 1.90090 -0.00012 0.00000 -0.00003 -0.00003 1.90087 B3 1.90090 -0.00012 0.00000 -0.00003 -0.00003 1.90087 A1 2.02896 -0.00002 0.00000 -0.00125 -0.00125 2.02772 A2 2.02896 -0.00002 0.00000 -0.00125 -0.00125 2.02771 D1 -2.48667 0.00005 0.00000 0.00592 0.00592 -2.48075 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.005922 0.001800 NO RMS Displacement 0.002523 0.001200 NO Predicted change in Energy=-1.705831D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|H3N1|PCUSER|09-Feb-2009|1||# freq b3lyp /6-31g geom=connectivity||Title Card Required||0,1|N|H,1,B1|H,1,B2,2,A 1|H,1,B3,3,A2,2,D1,0||B1=1.00591378|B2=1.00591331|B3=1.00591331|A1=116 .25108119|A2=116.25112753|D1=-142.47592563||Version=IA32W-G03RevE.01|S tate=1-A|HF=-56.5318859|RMSD=9.977e-010|RMSF=5.992e-005|ZeroPoint=0.03 40362|Thermal=0.0371353|Dipole=0.1642662,-0.483579,0.102145|DipoleDeri v=-0.479553,0.2419664,-0.0511077,0.241966,-1.109678,0.1504579,-0.05110 58,0.1504457,-0.4291535,0.211739,-0.0753249,-0.0200526,-0.0753246,0.40 78938,0.059037,0.0016934,-0.0049782,0.0531545,0.0768928,-0.0377878,0.0 68192,0.0196281,0.4079007,-0.0936667,0.0464459,-0.0653492,0.1879994,0. 1909244,-0.1288475,0.0029675,-0.1862633,0.2938705,-0.1158261,0.0029677 ,-0.0801219,0.187998|Polar=8.018212,1.6274363,3.7800653,-0.3437565,1.0 119758,8.3573303|PG=C03 [C3(N1),X(H3)]|NImag=0||0.71318753,0.21639545, 0.14965351,-0.04570807,0.13455882,0.75827045,-0.06373150,-0.02175450,- 0.00457176,0.05779857,-0.02175367,-0.00712798,0.01345489,0.01791076,0. 01120363,0.00773633,-0.02277910,-0.46951228,-0.00378135,0.01113694,0.4 9153839,-0.38887332,-0.03004083,0.16808002,0.00295913,0.00318326,-0.00 965209,0.40368486,0.00245504,-0.00710991,-0.02544126,0.00067984,-0.002 03027,0.00321425,0.01789920,0.01118582,0.15577206,-0.00941390,-0.14438 759,0.03798277,-0.00081259,-0.01101327,-0.17435620,0.01111722,0.145669 90,-0.26058283,-0.16459974,-0.11780000,0.00297372,0.00065959,0.0056970 2,-0.01777031,-0.02103503,-0.01939853,0.27537924,-0.19709645,-0.135416 73,-0.12257300,0.00316385,-0.00204532,0.00842820,0.00895827,-0.0020453 8,-0.00089055,0.18497495,0.13950824,-0.11780013,-0.10236637,-0.1443712 5,-0.02962967,-0.02377919,-0.01101280,0.01592784,0.01110992,0.00973128 ,0.13150178,0.11503572,0.14565310||0.00000621,-0.00001828,0.00000386,- 0.00000975,0.00002816,0.00011551,0.00009943,0.00002827,-0.00005954,-0. 00009590,-0.00003814,-0.00005983|||@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 09 11:56:55 2009.