Entering Link 1 = C:\G09W\l1.exe PID= 2324. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 18-Jan-2013 ****************************************** %chk=H:\Documents\3rd yr comp part 1\NH3BH3 frequency.chk ----------------------------------------- # freq b3lyp/6-31g(d,p) 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=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.24135 1.16912 -0.06353 H -1.24149 -0.63958 -0.98066 H -1.24139 -0.52951 1.04425 B -0.93718 0.00002 0. N 0.73132 -0.00001 0. H 1.09698 0.42971 -0.84791 H 1.09698 0.51947 0.79608 H 1.09691 -0.9492 0.0518 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 -1.241345 1.169120 -0.063532 2 1 0 -1.241489 -0.639583 -0.980655 3 1 0 -1.241385 -0.529513 1.044247 4 5 0 -0.937180 0.000015 -0.000004 5 7 0 0.731323 -0.000011 -0.000001 6 1 0 1.096980 0.429709 -0.847907 7 1 0 1.096975 0.519465 0.796075 8 1 0 1.096906 -0.949198 0.051801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027935 0.000000 3 H 2.027937 2.027891 0.000000 4 B 1.209694 1.209697 1.209711 0.000000 5 N 2.293975 2.294062 2.293993 1.668503 0.000000 6 H 2.574827 2.574771 3.157262 2.245303 1.018484 7 H 2.574629 3.157305 2.574854 2.245297 1.018476 8 H 3.157212 2.574863 2.574624 2.245261 1.018475 6 7 8 6 H 0.000000 7 H 1.646430 0.000000 8 H 1.646469 1.646486 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241345 1.168575 -0.072866 2 1 0 -1.241489 -0.647393 -0.975517 3 1 0 -1.241385 -0.521158 1.048441 4 5 0 -0.937180 0.000015 -0.000004 5 7 0 0.731323 -0.000011 -0.000001 6 1 0 1.096980 0.422925 -0.851311 7 1 0 1.096975 0.525805 0.791902 8 1 0 1.096906 -0.948754 0.059379 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4915811 17.4955129 17.4953755 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4357691470 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state 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 ints in memory in canonical form, NReq=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246898491 A.U. after 11 cycles Convg = 0.6274D-08 -V/T = 2.0104 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111 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 canonical form, NReq=2497791. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.10D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 7.97D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.43D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 5.69D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 1.09D-07. Inverted reduced A of dimension 125 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94737 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50375 -0.34678 -0.26708 -0.26707 Alpha virt. eigenvalues -- 0.02817 0.10588 0.10589 0.18555 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45492 0.47859 Alpha virt. eigenvalues -- 0.65287 0.65288 0.66872 0.78883 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88740 0.95672 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44151 1.54895 1.54897 Alpha virt. eigenvalues -- 1.66071 1.76082 1.76084 2.00535 2.08652 Alpha virt. eigenvalues -- 2.18126 2.18127 2.27045 2.27047 2.29432 Alpha virt. eigenvalues -- 2.44334 2.44338 2.44768 2.69184 2.69187 Alpha virt. eigenvalues -- 2.72496 2.90670 2.90673 3.04091 3.16374 Alpha virt. eigenvalues -- 3.21925 3.21927 3.40208 3.40209 3.63683 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766693 -0.020041 -0.020044 0.417381 -0.027562 -0.001436 2 H -0.020041 0.766660 -0.020048 0.417390 -0.027552 -0.001438 3 H -0.020044 -0.020048 0.766698 0.417381 -0.027559 0.003400 4 B 0.417381 0.417390 0.417381 3.581774 0.182695 -0.017512 5 N -0.027562 -0.027552 -0.027559 0.182695 6.476185 0.338497 6 H -0.001436 -0.001438 0.003400 -0.017512 0.338497 0.419016 7 H -0.001437 0.003399 -0.001436 -0.017511 0.338503 -0.021369 8 H 0.003400 -0.001436 -0.001438 -0.017513 0.338501 -0.021365 7 8 1 H -0.001437 0.003400 2 H 0.003399 -0.001436 3 H -0.001436 -0.001438 4 B -0.017511 -0.017513 5 N 0.338503 0.338501 6 H -0.021369 -0.021365 7 H 0.419000 -0.021363 8 H -0.021363 0.418999 Mulliken atomic charges: 1 1 H -0.116954 2 H -0.116934 3 H -0.116954 4 B 0.035915 5 N -0.591709 6 H 0.302207 7 H 0.302215 8 H 0.302214 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.314926 5 N 0.314926 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235341 2 H -0.235315 3 H -0.235342 4 B 0.527882 5 N -0.363477 6 H 0.180523 7 H 0.180537 8 H 0.180533 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 B -0.178116 5 N 0.178116 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5628 Y= -0.0001 Z= -0.0001 Tot= 5.5628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1041 YY= -15.5738 ZZ= -15.5741 XY= 0.0001 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3534 YY= 0.1769 ZZ= 0.1766 XY= 0.0001 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3878 YYY= -1.5630 ZZZ= -0.2966 XYY= 8.1056 XXY= 0.0002 XXZ= -0.0002 XZZ= 8.1055 YZZ= 1.5625 YYZ= 0.2961 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7142 YYYY= -34.2849 ZZZZ= -34.2846 XXXY= 0.0004 XXXZ= 0.0001 YYYX= -0.7696 YYYZ= 0.0001 ZZZX= -0.1461 ZZZY= 0.0001 XXYY= -23.5214 XXZZ= -23.5214 YYZZ= -11.4282 XXYZ= 0.0001 YYXZ= 0.1465 ZZXY= 0.7699 N-N= 4.043576914696D+01 E-N=-2.729596226088D+02 KE= 8.236778857168D+01 Exact polarizability: 22.950 0.000 24.103 0.000 0.000 24.103 Approx polarizability: 26.338 0.001 31.234 0.000 0.000 31.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 -0.0010 -0.0005 10.5964 11.6365 19.7712 Low frequencies --- 263.3254 631.4441 637.9735 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 -- 263.3243 631.4440 637.9734 Red. masses -- 1.0078 5.0018 1.0452 Frc consts -- 0.0412 1.1750 0.2506 IR Inten -- 0.0000 14.1049 3.5759 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 -0.36 0.28 -0.03 0.00 -0.33 -0.07 0.11 2 1 0.00 -0.30 0.20 0.29 0.02 0.03 -0.11 -0.11 0.10 3 1 0.00 0.33 0.16 0.29 0.01 -0.03 0.44 -0.08 0.07 4 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 0.02 -0.02 5 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.03 -0.04 6 1 0.00 0.40 0.20 -0.36 0.00 0.00 0.57 -0.13 0.13 7 1 0.00 -0.37 0.25 -0.35 0.00 0.00 -0.15 -0.15 0.15 8 1 0.00 -0.03 -0.45 -0.37 -0.01 0.00 -0.42 -0.12 0.16 4 5 6 A A A Frequencies -- 638.9979 1068.5938 1069.0471 Red. masses -- 1.0453 1.3342 1.3345 Frc consts -- 0.2515 0.8976 0.8986 IR Inten -- 3.5716 40.5076 40.5443 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 0.08 0.11 -0.33 -0.01 0.14 -0.54 -0.04 -0.09 2 1 -0.44 0.09 0.07 -0.30 -0.11 0.10 0.55 -0.08 0.02 3 1 0.12 0.12 0.09 0.63 -0.02 0.03 -0.02 -0.15 -0.08 4 5 0.00 -0.02 -0.02 0.00 0.06 -0.12 0.00 0.12 0.06 5 7 0.00 -0.04 -0.03 0.00 -0.05 0.09 0.00 -0.09 -0.05 6 1 0.16 0.16 0.13 -0.45 0.03 -0.06 0.01 0.11 0.06 7 1 -0.57 0.14 0.11 0.21 0.08 -0.09 -0.39 0.08 0.02 8 1 0.41 0.13 0.14 0.23 0.03 -0.11 0.38 0.06 0.06 7 8 9 A A A Frequencies -- 1196.2074 1203.2727 1203.6037 Red. masses -- 1.1450 1.0607 1.0609 Frc consts -- 0.9653 0.9048 0.9055 IR Inten -- 108.9325 3.4706 3.5929 Atom AN X Y Z X Y Z X Y Z 1 1 0.54 0.17 -0.03 -0.15 -0.03 0.64 -0.26 -0.14 -0.38 2 1 0.55 -0.07 -0.16 0.28 -0.06 -0.12 -0.03 0.63 -0.41 3 1 0.55 -0.07 0.16 -0.13 0.62 0.24 0.23 0.27 0.26 4 5 -0.11 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.06 0.04 5 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 0.00 7 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.01 8 1 -0.02 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 1329.4421 1676.2628 1676.3127 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2279 1.7474 1.7476 IR Inten -- 113.6411 27.5257 27.5518 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.01 3 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 4 5 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 5 7 0.11 0.00 0.00 0.00 0.00 0.06 0.00 0.06 0.00 6 1 -0.53 0.09 -0.19 0.25 -0.39 -0.05 -0.14 -0.55 -0.36 7 1 -0.53 0.12 0.18 -0.25 0.38 -0.10 -0.14 -0.50 0.42 8 1 -0.53 -0.21 0.01 0.00 -0.05 -0.75 0.29 0.15 -0.01 13 14 15 A A A Frequencies -- 2472.3508 2532.6675 2532.8346 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6798 4.2239 4.2244 IR Inten -- 67.0892 231.1707 231.1388 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.56 -0.03 0.07 -0.25 0.00 -0.20 0.74 -0.05 2 1 -0.15 -0.31 -0.46 0.14 0.30 0.43 0.16 0.31 0.49 3 1 -0.15 -0.25 0.50 -0.21 -0.34 0.68 0.04 0.06 -0.15 4 5 0.04 0.00 0.00 0.00 0.03 -0.10 0.00 -0.10 -0.03 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 3463.9724 3580.7539 3580.8765 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2607 8.2499 8.2505 IR Inten -- 2.5137 27.8760 27.8829 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.04 0.00 0.00 0.00 -0.04 0.07 0.00 0.07 0.04 6 1 0.18 0.24 -0.49 0.28 0.34 -0.68 0.02 0.04 -0.04 7 1 0.18 0.30 0.46 -0.12 -0.20 -0.27 -0.26 -0.37 -0.58 8 1 0.18 -0.55 0.03 -0.16 0.43 -0.01 0.23 -0.63 0.05 ------------------- - 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 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55711 103.15452 103.15533 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52704 0.83965 0.83964 Rotational constants (GHZ): 73.49158 17.49551 17.49538 Zero-point vibrational energy 183973.3 (Joules/Mol) 43.97068 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.86 908.51 917.90 919.37 1537.47 (Kelvin) 1538.12 1721.07 1731.24 1731.72 1912.77 2411.77 2411.84 3557.16 3643.94 3644.18 4983.88 5151.90 5152.08 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046570 Sum of electronic and zero-point Energies= -83.154618 Sum of electronic and thermal Energies= -83.150773 Sum of electronic and thermal Enthalpies= -83.149829 Sum of electronic and thermal Free Energies= -83.178120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.017 59.544 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.606 6.056 3.115 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.379700D-21 -21.420560 -49.322661 Total V=0 0.645852D+11 10.810133 24.891252 Vib (Bot) 0.964433D-32 -32.015728 -73.718938 Vib (Bot) 1 0.736402D+00 -0.132885 -0.305979 Vib (V=0) 0.164046D+01 0.214965 0.494975 Vib (V=0) 1 0.139011D+01 0.143048 0.329380 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578662D+04 3.762425 8.663304 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000035669 0.000010342 -0.000006251 2 1 -0.000035435 -0.000006572 -0.000015013 3 1 -0.000034168 -0.000003674 0.000005200 4 5 0.000230142 0.000010981 0.000022576 5 7 -0.000001867 -0.000005120 -0.000021660 6 1 -0.000044253 0.000005085 -0.000002888 7 1 -0.000034823 -0.000002583 0.000015119 8 1 -0.000043926 -0.000008459 0.000002918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230142 RMS 0.000051516 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 --- 0.00264 0.01752 0.01758 0.04243 0.05832 Eigenvalues --- 0.05832 0.08902 0.08903 0.12353 0.14021 Eigenvalues --- 0.14025 0.19806 0.30425 0.50892 0.50898 Eigenvalues --- 0.61220 0.94753 0.94763 Angle between quadratic step and forces= 58.40 degrees. Linear search not attempted -- first point. TrRot= 0.000146 0.000011 0.000008 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34580 -0.00004 0.00000 -0.00008 0.00006 -2.34574 Y1 2.20932 0.00001 0.00000 -0.00022 -0.00021 2.20910 Z1 -0.12006 -0.00001 0.00000 -0.00088 -0.00087 -0.12092 X2 -2.34607 -0.00004 0.00000 0.00019 0.00033 -2.34575 Y2 -1.20864 -0.00001 0.00000 -0.00056 -0.00055 -1.20918 Z2 -1.85317 -0.00002 0.00000 0.00056 0.00057 -1.85260 X3 -2.34588 -0.00003 0.00000 0.00005 0.00020 -2.34568 Y3 -1.00063 0.00000 0.00000 0.00072 0.00073 -0.99990 Z3 1.97334 0.00001 0.00000 0.00020 0.00021 1.97355 X4 -1.77101 0.00023 0.00000 0.00120 0.00135 -1.76967 Y4 0.00003 0.00001 0.00000 0.00004 0.00005 0.00008 Z4 -0.00001 0.00002 0.00000 0.00006 0.00008 0.00007 X5 1.38200 0.00000 0.00000 -0.00019 -0.00005 1.38195 Y5 -0.00002 -0.00001 0.00000 0.00003 0.00004 0.00002 Z5 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 X6 2.07299 -0.00004 0.00000 -0.00081 -0.00067 2.07232 Y6 0.81203 0.00001 0.00000 0.00095 0.00096 0.81299 Z6 -1.60231 0.00000 0.00000 0.00025 0.00025 -1.60206 X7 2.07298 -0.00003 0.00000 -0.00062 -0.00047 2.07252 Y7 0.98165 0.00000 0.00000 -0.00079 -0.00078 0.98087 Z7 1.50436 0.00002 0.00000 0.00070 0.00070 1.50506 X8 2.07285 -0.00004 0.00000 -0.00090 -0.00075 2.07210 Y8 -1.79372 -0.00001 0.00000 -0.00026 -0.00025 -1.79397 Z8 0.09789 0.00000 0.00000 -0.00094 -0.00094 0.09695 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001347 0.001800 YES RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-1.917444D-07 Optimization completed. -- Stationary point found. 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06018423||0.00003567,-0.00001034,0.00000625,0.00003544,0.00000657,0.00 001501,0.00003417,0.00000367,-0.00000520,-0.00023014,-0.00001098,-0.00 002258,0.00000187,0.00000512,0.00002166,0.00004425,-0.00000509,0.00000 289,0.00003482,0.00000258,-0.00001512,0.00004393,0.00000846,-0.0000029 2|||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 13:56:30 2013.