Entering Link 1 = C:\G09W\l1.exe PID= 4484. 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 20-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\sdb10\3rdyearlab\Sambrookes_NH3BH3_OPT.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; ---------------- NH3BH3 Frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. 0.73144 H 0.19606 -0.93022 1.09678 H 0.70757 0.6349 1.09678 B 0. 0. -0.9371 H 1.11258 -0.36426 -1.24165 H -0.87175 -0.78139 -1.24165 H -0.90362 0.29532 1.09678 H -0.24083 1.14565 -1.24165 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 7 0 0.000000 0.000000 0.731444 2 1 0 0.196055 -0.930221 1.096775 3 1 0 0.707567 0.634899 1.096775 4 5 0 0.000000 0.000000 -0.937099 5 1 0 1.112580 -0.364261 -1.241645 6 1 0 -0.871749 -0.781392 -1.241645 7 1 0 -0.903622 0.295321 1.096775 8 1 0 -0.240831 1.145653 -1.241645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018438 0.000000 3 H 1.018437 1.646586 0.000000 4 B 1.668543 2.245082 2.245082 0.000000 5 H 2.294254 2.574595 2.574988 1.209656 0.000000 6 H 2.294254 2.574988 3.157266 1.209656 2.027698 7 H 1.018437 1.646585 1.646585 2.245081 3.157266 8 H 2.294254 3.157266 2.574594 1.209656 2.027699 6 7 8 6 H 0.000000 7 H 2.574594 0.000000 8 H 2.027698 2.574988 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.731444 2 1 0 0.930221 0.196055 1.096775 3 1 0 -0.634899 0.707567 1.096775 4 5 0 0.000000 0.000000 -0.937099 5 1 0 0.364261 1.112580 -1.241645 6 1 0 0.781392 -0.871749 -1.241645 7 1 0 -0.295322 -0.903622 1.096775 8 1 0 -1.145653 -0.240831 -1.241645 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4968952 17.4947120 17.4947120 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 40.4359807364 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (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=2651206. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 529993 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246886092 A.U. after 11 cycles Convg = 0.4980D-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=2497859. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.36D-01 1.44D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.46D-03 1.33D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.05D-06 6.24D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.54D-09 2.78D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 6.07D-12 5.71D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.93D-15 1.26D-08. Inverted reduced A of dimension 84 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) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54785 -0.54785 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66865 0.78877 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99963 Alpha virt. eigenvalues -- 1.18500 1.18500 1.44147 1.54894 1.54894 Alpha virt. eigenvalues -- 1.66067 1.76102 1.76102 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29434 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44801 2.69205 2.69205 Alpha virt. eigenvalues -- 2.72453 2.90685 2.90685 3.04097 3.16396 Alpha virt. eigenvalues -- 3.21933 3.21933 3.40198 3.40198 3.63685 Alpha virt. eigenvalues -- 4.11348 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.476070 0.338530 0.338530 0.182717 -0.027545 -0.027545 2 H 0.338530 0.418919 -0.021356 -0.017516 -0.001438 -0.001434 3 H 0.338530 -0.021356 0.418919 -0.017516 -0.001434 0.003398 4 B 0.182717 -0.017516 -0.017516 3.581964 0.417397 0.417397 5 H -0.027545 -0.001438 -0.001434 0.417397 0.766616 -0.020047 6 H -0.027545 -0.001434 0.003398 0.417397 -0.020047 0.766616 7 H 0.338530 -0.021356 -0.021356 -0.017516 0.003398 -0.001438 8 H -0.027545 0.003398 -0.001438 0.417397 -0.020047 -0.020047 7 8 1 N 0.338530 -0.027545 2 H -0.021356 0.003398 3 H -0.021356 -0.001438 4 B -0.017516 0.417397 5 H 0.003398 -0.020047 6 H -0.001438 -0.020047 7 H 0.418919 -0.001434 8 H -0.001434 0.766616 Mulliken atomic charges: 1 1 N -0.591741 2 H 0.302253 3 H 0.302253 4 B 0.035677 5 H -0.116898 6 H -0.116898 7 H 0.302253 8 H -0.116898 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315019 4 B -0.315019 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.363776 2 H 0.180655 3 H 0.180658 4 B 0.527750 5 H -0.235321 6 H -0.235310 7 H 0.180657 8 H -0.235325 Sum of APT charges= -0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.178193 2 H 0.000000 3 H 0.000000 4 B -0.178206 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 Sum of APT charges= -0.00001 Electronic spatial extent (au): = 117.9527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5628 Tot= 5.5628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1065 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.2923 YYY= -0.9278 ZZZ= 18.3852 XYY= -1.2923 XXY= 0.9278 XXZ= 8.1060 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2803 YYYY= -34.2803 ZZZZ= -106.7278 XXXY= 0.0000 XXXZ= 0.6364 YYYX= 0.0000 YYYZ= -0.4583 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4268 XXZZ= -23.5216 YYZZ= -23.5216 XXYZ= 0.4583 YYXZ= -0.6364 ZZXY= 0.0000 N-N= 4.043598073645D+01 E-N=-2.729601191298D+02 KE= 8.236795160503D+01 Exact polarizability: 24.101 0.001 24.101 0.000 0.000 22.949 Approx polarizability: 31.229 0.000 31.229 0.000 0.000 26.336 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 --- -28.4838 -0.2852 -0.0566 0.0834 11.2304 11.3537 Low frequencies --- 261.2434 631.3120 637.5238 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 E Frequencies -- 261.2433 631.3119 637.5238 Red. masses -- 1.0078 5.0048 1.0452 Frc consts -- 0.0405 1.1752 0.2503 IR Inten -- 0.0000 14.1098 3.5511 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.04 -0.03 0.00 2 1 0.09 -0.44 0.00 0.00 0.00 0.36 0.13 0.13 -0.52 3 1 0.33 0.30 0.00 0.00 0.00 0.36 0.16 0.14 0.03 4 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.02 -0.02 0.00 5 1 -0.35 0.11 0.00 0.01 0.03 -0.29 0.11 0.06 0.39 6 1 0.27 0.24 0.00 0.02 -0.02 -0.29 0.12 0.10 0.02 7 1 -0.43 0.14 0.00 0.00 0.00 0.36 0.15 0.10 0.49 8 1 0.07 -0.36 0.00 -0.03 -0.01 -0.29 0.08 0.09 -0.41 4 5 6 E E E Frequencies -- 637.5258 1068.7104 1068.7108 Red. masses -- 1.0452 1.3340 1.3340 Frc consts -- 0.2503 0.8977 0.8977 IR Inten -- 3.5547 40.4515 40.4533 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.04 0.00 0.10 -0.01 0.00 0.01 0.10 0.00 2 1 0.12 -0.17 -0.27 -0.07 0.02 0.43 0.01 -0.12 0.13 3 1 0.11 -0.14 0.59 -0.10 -0.02 -0.32 -0.04 -0.10 0.31 4 5 -0.02 0.02 0.00 -0.13 0.01 0.00 -0.01 -0.13 0.00 5 1 0.11 -0.10 -0.25 0.16 -0.04 0.15 -0.02 0.05 0.61 6 1 0.07 -0.09 0.46 0.10 0.06 0.46 0.07 0.10 -0.43 7 1 0.14 -0.15 -0.32 -0.12 0.02 -0.10 0.01 -0.07 -0.43 8 1 0.08 -0.12 -0.21 0.05 -0.04 -0.60 -0.02 0.16 -0.18 7 8 9 A E E Frequencies -- 1195.9201 1203.3464 1203.3475 Red. masses -- 1.1449 1.0610 1.0610 Frc consts -- 0.9648 0.9052 0.9052 IR Inten -- 109.3512 3.4922 3.4923 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 2 1 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 -0.02 3 1 0.00 0.00 0.02 0.01 0.01 0.02 -0.01 -0.01 0.01 4 5 0.00 0.00 0.11 0.00 0.07 0.00 -0.07 0.00 0.00 5 1 -0.05 -0.16 -0.55 0.28 0.04 0.26 0.66 -0.26 -0.10 6 1 -0.12 0.13 -0.55 -0.43 -0.25 -0.22 0.37 0.45 -0.18 7 1 0.00 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.00 0.01 8 1 0.17 0.04 -0.55 0.17 -0.72 -0.05 -0.10 -0.15 0.28 10 11 12 A E E Frequencies -- 1328.2042 1675.7084 1675.7090 Red. masses -- 1.1792 1.0556 1.0556 Frc consts -- 1.2257 1.7464 1.7464 IR Inten -- 113.4989 27.5871 27.5879 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.02 -0.06 0.00 0.06 -0.02 0.00 2 1 0.21 0.04 -0.53 -0.21 0.61 0.15 0.04 0.41 -0.24 3 1 -0.14 0.16 -0.53 0.54 0.39 0.13 -0.18 -0.33 0.25 4 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 6 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 -0.01 7 1 -0.07 -0.20 -0.53 -0.02 -0.15 -0.29 -0.71 0.23 -0.01 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 13 14 15 A E E Frequencies -- 2472.6357 2532.9391 2532.9401 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6807 4.2248 4.2248 IR Inten -- 67.1097 231.2067 231.2004 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 4 5 0.00 0.00 0.04 0.10 -0.01 0.00 0.01 0.10 0.00 5 1 0.17 0.53 -0.15 -0.05 -0.20 0.06 -0.24 -0.72 0.21 6 1 0.37 -0.42 -0.15 -0.36 0.42 0.15 0.38 -0.41 -0.15 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.55 -0.11 -0.15 -0.74 -0.16 -0.21 -0.20 -0.03 -0.06 16 17 18 A E E Frequencies -- 3464.2278 3581.3167 3581.3177 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2616 8.2528 8.2528 IR Inten -- 2.5325 27.9633 27.9656 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.07 -0.04 0.00 0.04 0.07 0.00 2 1 0.54 0.11 0.18 -0.55 -0.13 -0.21 -0.50 -0.09 -0.19 3 1 -0.37 0.41 0.18 -0.48 0.54 0.27 0.17 -0.17 -0.09 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.17 -0.52 0.18 0.06 0.15 -0.06 -0.23 -0.71 0.28 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 5 and mass 11.00931 Atom 5 has atomic number 1 and mass 1.00783 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 -- 24.55534 103.15924 103.15924 X 0.00000 0.34174 0.93979 Y 0.00000 0.93979 -0.34174 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52729 0.83961 0.83961 Rotational constants (GHZ): 73.49690 17.49471 17.49471 Zero-point vibrational energy 183941.6 (Joules/Mol) 43.96310 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 375.87 908.32 917.25 917.26 1537.63 (Kelvin) 1537.63 1720.66 1731.34 1731.35 1910.99 2410.97 2410.97 3557.57 3644.33 3644.33 4984.24 5152.71 5152.71 Zero-point correction= 0.070060 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.047591 Sum of electronic and zero-point Energies= -83.154629 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177098 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.027 57.378 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.601 6.065 3.132 Vibration 1 0.669 1.744 1.653 Q Log10(Q) Ln(Q) Total Bot 0.128767D-21 -21.890194 -50.404034 Total V=0 0.216245D+11 10.334946 23.797094 Vib (Bot) 0.981197D-32 -32.008244 -73.701705 Vib (Bot) 1 0.743035D+00 -0.128991 -0.297013 Vib (V=0) 0.164777D+01 0.216897 0.499423 Vib (V=0) 1 0.139560D+01 0.144761 0.333325 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192888D+04 3.285306 7.564697 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000164390 2 1 0.000005073 -0.000016295 -0.000000371 3 1 0.000011576 0.000012541 -0.000000371 4 5 0.000000000 0.000000000 0.000212202 5 1 0.000042236 -0.000009047 -0.000015567 6 1 -0.000028953 -0.000032054 -0.000015567 7 1 -0.000016648 0.000003754 -0.000000371 8 1 -0.000013284 0.000041101 -0.000015567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212202 RMS 0.000057465 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 --- 0.00260 0.01750 0.01750 0.04240 0.05829 Eigenvalues --- 0.05829 0.08902 0.08902 0.12347 0.14018 Eigenvalues --- 0.14018 0.19785 0.30434 0.50899 0.50900 Eigenvalues --- 0.61198 0.94793 0.94793 Angle between quadratic step and forces= 54.92 degrees. ClnCor: largest displacement from symmetrization is 5.70D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 1. TrRot= 0.000000 0.000000 0.000029 0.000000 0.000000 0.000000 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 1.38223 -0.00016 0.00000 -0.00063 -0.00061 1.38162 X2 0.37049 0.00001 0.00000 -0.00047 -0.00047 0.37002 Y2 -1.75786 -0.00002 0.00000 -0.00013 -0.00013 -1.75799 Z2 2.07260 0.00000 0.00000 -0.00056 -0.00053 2.07208 X3 1.33711 0.00001 0.00000 0.00035 0.00035 1.33745 Y3 1.19979 0.00001 0.00000 -0.00034 -0.00034 1.19944 Z3 2.07260 0.00000 0.00000 -0.00056 -0.00053 2.07208 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 -1.77086 0.00021 0.00000 0.00103 0.00106 -1.76980 X5 2.10247 0.00004 0.00000 0.00019 0.00019 2.10267 Y5 -0.68835 -0.00001 0.00000 0.00035 0.00035 -0.68800 Z5 -2.34637 -0.00002 0.00000 0.00035 0.00038 -2.34599 X6 -1.64737 -0.00003 0.00000 0.00021 0.00021 -1.64716 Y6 -1.47662 -0.00003 0.00000 -0.00035 -0.00035 -1.47696 Z6 -2.34637 -0.00002 0.00000 0.00035 0.00038 -2.34599 X7 -1.70760 -0.00002 0.00000 0.00013 0.00013 -1.70747 Y7 0.55808 0.00000 0.00000 0.00047 0.00047 0.55855 Z7 2.07260 0.00000 0.00000 -0.00056 -0.00053 2.07208 X8 -0.45510 -0.00001 0.00000 -0.00040 -0.00040 -0.45551 Y8 2.16497 0.00004 0.00000 -0.00001 -0.00001 2.16496 Z8 -2.34637 -0.00002 0.00000 0.00035 0.00038 -2.34599 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001061 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.609216D-07 Optimization completed. -- Stationary point found. 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7,-0.04706509,0.05016900||0.,0.,0.00016439,-0.00000507,0.00001629,0.00 000037,-0.00001158,-0.00001254,0.00000037,0.,0.,-0.00021220,-0.0000422 4,0.00000905,0.00001557,0.00002895,0.00003205,0.00001557,0.00001665,-0 .00000375,0.00000037,0.00001328,-0.00004110,0.00001557|||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 20 20:05:25 2013.