Entering Link 1 = C:\G09W\l1.exe PID= 5984. 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 14-Oct-2012 ****************************************** %chk=H:\3rdyearlab\sajni_nh3bh3_freq.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- NH3BH3 Frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.86289 1.36894 -0.00003 H -1.8627 -0.38761 -1.01411 H -1.86272 -0.38759 1.01408 H 0.47564 -0.75277 0.00001 H 0.47578 0.6734 -0.82338 H 0.47576 0.67341 0.82338 B -1.5579 0.19799 -0.00002 N 0.11024 0.19803 0. 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 -1.862888 1.368939 -0.000025 2 1 0 -1.862697 -0.387605 -1.014111 3 1 0 -1.862716 -0.387592 1.014082 4 1 0 0.475637 -0.752765 0.000013 5 1 0 0.475775 0.673397 -0.823378 6 1 0 0.475758 0.673412 0.823378 7 5 0 -1.557895 0.197985 -0.000015 8 7 0 0.110244 0.198030 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028255 0.000000 3 H 2.028254 2.028193 0.000000 4 H 3.157582 2.574800 2.574797 0.000000 5 H 2.575079 2.574987 3.157609 1.646788 0.000000 6 H 2.575076 3.157609 2.574987 1.646788 1.646756 7 B 1.210022 1.210046 1.210045 2.244811 2.244940 8 N 2.294401 2.294316 2.294316 1.018589 1.018597 6 7 8 6 H 0.000000 7 B 2.244939 0.000000 8 N 1.018596 1.668139 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4667259 17.4986340 17.4984898 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345766564 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. Symmetry not used in FoFCou. 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246903214 A.U. after 11 cycles Convg = 0.6363D-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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.07D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. Inverted reduced A of dimension 124 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. ********************************************************************** Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18566 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76066 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72442 2.90644 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40165 3.40169 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766703 -0.020035 -0.020035 0.003399 -0.001438 -0.001438 2 H -0.020035 0.766740 -0.020045 -0.001438 -0.001439 0.003400 3 H -0.020035 -0.020045 0.766740 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.418944 -0.021354 -0.021354 5 H -0.001438 -0.001439 0.003400 -0.021354 0.418967 -0.021359 6 H -0.001438 0.003400 -0.001439 -0.021354 -0.021359 0.418967 7 B 0.417344 0.417339 0.417339 -0.017534 -0.017532 -0.017532 8 N -0.027543 -0.027549 -0.027549 0.338493 0.338483 0.338483 7 8 1 H 0.417344 -0.027543 2 H 0.417339 -0.027549 3 H 0.417339 -0.027549 4 H -0.017534 0.338493 5 H -0.017532 0.338483 6 H -0.017532 0.338483 7 B 3.582045 0.182831 8 N 0.182831 6.475974 Mulliken atomic charges: 1 1 H -0.116957 2 H -0.116972 3 H -0.116972 4 H 0.302283 5 H 0.302271 6 H 0.302272 7 B 0.035698 8 N -0.591623 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315203 8 N 0.315203 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235376 2 H -0.235413 3 H -0.235413 4 H 0.180612 5 H 0.180589 6 H 0.180589 7 B 0.527819 8 N -0.363407 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 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.178382 8 N 0.178382 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 150.4065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5648 Y= 0.0002 Z= 0.0001 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0205 YY= -15.5747 ZZ= -15.5751 XY= 1.1017 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9637 YY= 2.4821 ZZ= 2.4816 XY= 1.1017 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 54.8441 YYY= -10.8422 ZZZ= 0.0005 XYY= 17.9995 XXY= -4.5573 XXZ= 0.0002 XZZ= 17.7817 YZZ= -1.4916 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -195.0267 YYYY= -39.2197 ZZZZ= -34.2962 XXXY= 10.8574 XXXZ= -0.0007 YYYX= 10.8073 YYYZ= 0.0001 ZZZX= -0.0008 ZZZY= 0.0001 XXYY= -40.5052 XXZZ= -39.6030 YYZZ= -11.4122 XXYZ= 0.0000 YYXZ= -0.0003 ZZXY= 3.3157 N-N= 4.043457665635D+01 E-N=-2.729557777157D+02 KE= 8.236639984149D+01 Exact polarizability: 22.953 0.000 24.110 0.000 0.000 24.111 Approx polarizability: 26.342 0.000 31.244 0.000 0.000 31.244 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 --- -0.0009 -0.0001 0.0007 18.5167 23.7903 41.0221 Low frequencies --- 266.2857 632.2325 639.8311 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 -- 266.2770 632.2325 639.8311 Red. masses -- 1.0078 4.9941 1.0453 Frc consts -- 0.0421 1.1762 0.2521 IR Inten -- 0.0000 14.0032 3.5515 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.36 0.28 -0.03 0.00 0.46 0.11 0.00 2 1 0.00 -0.32 0.18 0.29 0.01 0.03 -0.23 0.14 -0.02 3 1 0.00 0.32 0.18 0.29 0.01 -0.03 -0.23 0.14 0.02 4 1 0.00 0.00 -0.45 -0.37 -0.01 0.00 0.58 0.17 0.00 5 1 0.00 0.39 0.22 -0.35 0.00 0.00 -0.29 0.20 0.02 6 1 0.00 -0.39 0.22 -0.35 0.00 0.00 -0.30 0.20 -0.02 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.03 0.00 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.05 0.00 4 5 6 A A A Frequencies -- 639.9353 1069.2381 1069.5990 Red. masses -- 1.0452 1.3349 1.3342 Frc consts -- 0.2522 0.8992 0.8993 IR Inten -- 3.5403 40.5830 40.4673 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.16 0.00 0.00 0.17 0.63 0.04 0.00 2 1 -0.40 -0.02 0.12 -0.54 -0.06 0.07 -0.31 0.14 -0.06 3 1 0.40 0.02 0.12 0.54 0.06 0.07 -0.31 0.14 0.06 4 1 0.00 0.00 0.21 0.00 0.00 -0.13 -0.45 -0.07 0.00 5 1 0.51 0.01 0.18 -0.39 -0.03 -0.08 0.22 -0.11 -0.03 6 1 -0.51 -0.02 0.18 0.39 0.03 -0.08 0.22 -0.11 0.03 7 5 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 -0.14 0.00 8 7 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.11 0.00 7 8 9 A A A Frequencies -- 1196.7207 1203.7151 1203.7268 Red. masses -- 1.1450 1.0607 1.0613 Frc consts -- 0.9662 0.9055 0.9060 IR Inten -- 108.6659 3.4538 3.8524 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.17 0.00 0.00 0.00 0.75 -0.31 -0.14 -0.01 2 1 0.55 -0.06 -0.17 0.25 -0.38 0.08 0.11 0.54 -0.38 3 1 0.55 -0.06 0.17 -0.24 0.39 0.09 0.11 0.53 0.37 4 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 5 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 6 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 7 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.01 -0.07 0.00 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1329.7780 1676.4586 1676.5849 Red. masses -- 1.1793 1.0556 1.0555 Frc consts -- 1.2286 1.7480 1.7480 IR Inten -- 113.6808 27.5775 27.5166 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 2 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 4 1 0.53 0.21 0.00 -0.29 -0.15 0.00 0.00 0.00 0.75 5 1 0.53 -0.11 0.18 0.14 0.52 0.39 -0.25 0.39 0.08 6 1 0.53 -0.11 -0.18 0.14 0.53 -0.39 0.25 -0.39 0.07 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 2470.4084 2530.4234 2530.4659 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2164 4.2164 IR Inten -- 67.2330 231.3715 231.2834 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.56 0.00 -0.01 0.02 -0.01 -0.22 0.78 0.00 2 1 -0.15 -0.28 -0.48 0.19 0.35 0.59 0.10 0.17 0.33 3 1 -0.15 -0.28 0.48 -0.18 -0.34 0.57 0.11 0.19 -0.36 4 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 7 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.6275 3579.4965 3579.5708 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2443 8.2446 IR Inten -- 2.5123 27.9224 27.9421 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 0.01 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.18 0.55 0.00 0.01 -0.03 -0.02 -0.28 0.76 0.00 5 1 -0.18 -0.27 0.47 -0.25 -0.34 0.58 0.13 0.17 -0.32 6 1 -0.18 -0.27 -0.47 0.24 0.33 0.56 0.15 0.19 0.36 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 0.00 -0.08 0.00 -0.08 0.00 ------------------- - 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 1 and mass 1.00783 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56542 103.13612 103.13697 X 1.00000 -0.00003 -0.00001 Y 0.00003 0.99999 -0.00372 Z 0.00001 0.00372 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52584 0.83980 0.83979 Rotational constants (GHZ): 73.46673 17.49863 17.49849 Zero-point vibrational energy 183968.2 (Joules/Mol) 43.96947 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.11 909.64 920.57 920.72 1538.39 (Kelvin) 1538.91 1721.81 1731.88 1731.89 1913.25 2412.05 2412.23 3554.36 3640.71 3640.77 4981.94 5150.09 5150.20 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.046574 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149837 Sum of electronic and thermal Free Energies= -83.178116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.003 59.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.601 6.041 3.090 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.378049D-21 -21.422452 -49.327018 Total V=0 0.641731D+11 10.807353 24.884850 Vib (Bot) 0.960249D-32 -32.017616 -73.723286 Vib (Bot) 1 0.727161D+00 -0.138370 -0.318608 Vib (V=0) 0.163000D+01 0.212189 0.488582 Vib (V=0) 1 0.138248D+01 0.140657 0.323876 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578657D+04 3.762421 8.663295 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000041522 -0.000112389 -0.000000023 2 1 0.000038997 0.000059738 0.000099395 3 1 0.000038930 0.000059597 -0.000099160 4 1 -0.000053615 0.000097953 0.000000041 5 1 -0.000050933 -0.000050289 0.000084112 6 1 -0.000050649 -0.000050089 -0.000083620 7 5 -0.000020945 -0.000000099 -0.000000228 8 7 0.000056692 -0.000004422 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112389 RMS 0.000059382 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 --- 0.00270 0.01762 0.01763 0.04247 0.05833 Eigenvalues --- 0.05836 0.08907 0.08909 0.12362 0.14025 Eigenvalues --- 0.14030 0.19816 0.30431 0.50812 0.50813 Eigenvalues --- 0.61179 0.94704 0.94708 Angle between quadratic step and forces= 45.48 degrees. Linear search not attempted -- first point. TrRot= 0.000008 -0.000001 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.52035 0.00004 0.00000 0.00052 0.00053 -3.51982 Y1 2.58692 -0.00011 0.00000 -0.00050 -0.00050 2.58642 Z1 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 X2 -3.51999 0.00004 0.00000 0.00050 0.00051 -3.51948 Y2 -0.73247 0.00006 0.00000 0.00026 0.00025 -0.73221 Z2 -1.91639 0.00010 0.00000 0.00043 0.00043 -1.91596 X3 -3.52002 0.00004 0.00000 0.00050 0.00051 -3.51951 Y3 -0.73244 0.00006 0.00000 0.00026 0.00026 -0.73219 Z3 1.91634 -0.00010 0.00000 -0.00042 -0.00042 1.91591 X4 0.89882 -0.00005 0.00000 -0.00057 -0.00056 0.89826 Y4 -1.42252 0.00010 0.00000 0.00016 0.00016 -1.42236 Z4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 X5 0.89908 -0.00005 0.00000 -0.00058 -0.00057 0.89851 Y5 1.27254 -0.00005 0.00000 -0.00007 -0.00007 1.27246 Z5 -1.55596 0.00008 0.00000 0.00013 0.00013 -1.55583 X6 0.89905 -0.00005 0.00000 -0.00058 -0.00057 0.89848 Y6 1.27256 -0.00005 0.00000 -0.00008 -0.00008 1.27249 Z6 1.55596 -0.00008 0.00000 -0.00013 -0.00013 1.55583 X7 -2.94399 -0.00002 0.00000 0.00041 0.00041 -2.94358 Y7 0.37414 0.00000 0.00000 -0.00001 -0.00001 0.37413 Z7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X8 0.20833 0.00006 0.00000 -0.00027 -0.00026 0.20807 Y8 0.37422 0.00000 0.00000 0.00000 0.00000 0.37422 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.714294D-07 Optimization completed. -- Stationary point found. 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3||-0.00004152,0.00011239,0.00000002,-0.00003900,-0.00005974,-0.000099 40,-0.00003893,-0.00005960,0.00009916,0.00005361,-0.00009795,-0.000000 04,0.00005093,0.00005029,-0.00008411,0.00005065,0.00005009,0.00008362, 0.00002094,0.00000010,0.00000023,-0.00005669,0.00000442,0.00000052|||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 14 18:24:24 2012.