Entering Link 1 = C:\G09W\l1.exe PID= 4648. 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 26-Oct-2012 ****************************************** %chk=H:\Year 3\Computational Labs\Module 2\NH3BH3Frequency.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 Symmetry --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 5.19656 -0.18229 0.23747 H 5.19647 -1.60823 -0.58574 H 5.19645 -1.6082 1.06074 H 7.53492 -2.30362 0.23753 H 7.53472 -0.54736 -0.77647 H 7.53471 -0.54732 1.25145 B 7.23067 -1.13284 0.2375 N 5.56205 -1.13291 0.23749 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 5.196564 -0.182287 0.237465 2 1 0 5.196466 -1.608231 -0.585744 3 1 0 5.196453 -1.608197 1.060735 4 1 0 7.534924 -2.303622 0.237529 5 1 0 7.534722 -0.547361 -0.776465 6 1 0 7.534706 -0.547318 1.251448 7 5 0 7.230674 -1.132837 0.237501 8 7 0 5.562050 -1.132912 0.237488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646508 0.000000 3 H 1.646509 1.646479 0.000000 4 H 3.157212 2.574827 2.574826 0.000000 5 H 2.574552 2.574735 3.157242 2.027964 0.000000 6 H 2.574552 3.157242 2.574735 2.027963 2.027913 7 B 2.245250 2.245381 2.245381 1.209672 1.209692 8 N 1.018464 1.018475 1.018476 2.294078 2.293993 6 7 8 6 H 0.000000 7 B 1.209693 0.000000 8 N 2.293994 1.668624 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): 73.4891446 17.4942361 17.4941129 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 40.4350142767 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) = -83.2246902776 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= 5.35D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.77D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-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 -- -14.41332 -6.67460 -0.94735 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18551 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65287 0.66872 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88742 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44149 1.54896 1.54897 Alpha virt. eigenvalues -- 1.66068 1.76078 1.76081 2.00533 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18127 2.27050 2.27052 2.29431 Alpha virt. eigenvalues -- 2.44338 2.44341 2.44759 2.69184 2.69187 Alpha virt. eigenvalues -- 2.72487 2.90675 2.90677 3.04093 3.16380 Alpha virt. eigenvalues -- 3.21926 3.21928 3.40206 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418975 -0.021361 -0.021361 0.003399 -0.001436 -0.001436 2 H -0.021361 0.418999 -0.021366 -0.001436 -0.001437 0.003400 3 H -0.021361 -0.021366 0.418999 -0.001436 0.003400 -0.001437 4 H 0.003399 -0.001436 -0.001436 0.766664 -0.020042 -0.020042 5 H -0.001436 -0.001437 0.003400 -0.020042 0.766698 -0.020052 6 H -0.001436 0.003400 -0.001437 -0.020042 -0.020052 0.766699 7 B -0.017510 -0.017507 -0.017507 0.417389 0.417384 0.417384 8 N 0.338510 0.338499 0.338499 -0.027555 -0.027562 -0.027562 7 8 1 H -0.017510 0.338510 2 H -0.017507 0.338499 3 H -0.017507 0.338499 4 H 0.417389 -0.027555 5 H 0.417384 -0.027562 6 H 0.417384 -0.027562 7 B 3.581742 0.182663 8 N 0.182663 6.476265 Mulliken atomic charges: 1 1 H 0.302221 2 H 0.302210 3 H 0.302210 4 H -0.116940 5 H -0.116954 6 H -0.116954 7 B 0.035963 8 N -0.591757 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314885 8 N 0.314885 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180560 2 H 0.180536 3 H 0.180537 4 H -0.235310 5 H -0.235346 6 H -0.235346 7 B 0.527960 8 N -0.363591 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 -0.178041 8 N 0.178041 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2802.0380 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5622 Y= -0.0003 Z= 0.0000 Tot= 5.5622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.1150 YY= -15.5728 ZZ= -15.5739 XY= 6.2994 XZ= -1.3213 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0278 YY= 23.5144 ZZ= 23.5134 XY= 6.2994 XZ= -1.3213 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -983.3503 YYY= 54.5162 ZZZ= -11.0962 XYY= -113.2503 XXY= 97.5446 XXZ= -20.4537 XZZ= -106.4321 YZZ= 16.0521 YYZ= -3.6987 XYZ= 1.4964 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9942.4930 YYYY= -161.4051 ZZZZ= -39.5550 XXXY= 1113.9201 XXXZ= -233.5524 YYYX= 377.9417 YYYZ= 12.9479 ZZZX= -75.6828 ZZZY= 11.4370 XXYY= -852.8581 XXZZ= -747.2379 YYZZ= -28.6891 XXYZ= 23.1684 YYXZ= -26.8977 ZZXY= 111.3436 N-N= 4.043501427666D+01 E-N=-2.729582069140D+02 KE= 8.236778699126D+01 Exact polarizability: 22.949 0.000 24.102 0.000 0.000 24.103 Approx polarizability: 26.337 0.000 31.233 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 --- -8.8787 -0.0008 -0.0005 0.0013 19.3581 19.5894 Low frequencies --- 263.3197 631.2464 638.5704 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 -- 263.3113 631.2464 638.5704 Red. masses -- 1.0078 5.0013 1.0453 Frc consts -- 0.0412 1.1742 0.2511 IR Inten -- 0.0000 14.1220 3.5726 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 -0.37 -0.01 0.00 0.59 0.17 0.00 2 1 0.00 -0.39 0.22 -0.35 0.00 0.00 -0.30 0.20 -0.02 3 1 0.00 0.39 0.22 -0.35 0.00 0.00 -0.29 0.20 0.02 4 1 0.00 0.00 -0.36 0.28 -0.04 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 0.29 0.01 -0.03 -0.22 0.14 0.02 6 1 0.00 -0.32 0.18 0.29 0.01 0.03 -0.23 0.14 -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 -- 638.6788 1068.6740 1069.0442 Red. masses -- 1.0452 1.3346 1.3339 Frc consts -- 0.2512 0.8980 0.8982 IR Inten -- 3.5608 40.5790 40.4628 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.21 0.00 0.00 0.13 -0.45 -0.07 0.00 2 1 -0.51 -0.02 0.18 -0.39 -0.03 0.08 0.22 -0.11 0.03 3 1 0.51 0.01 0.18 0.39 0.03 0.08 0.22 -0.11 -0.03 4 1 0.00 0.00 0.16 0.00 0.00 -0.17 0.63 0.04 0.00 5 1 0.40 0.02 0.12 -0.54 -0.06 -0.07 -0.31 0.14 0.06 6 1 -0.40 -0.02 0.12 0.54 0.06 -0.07 -0.31 0.14 -0.06 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 -- 1196.1782 1203.3836 1203.3861 Red. masses -- 1.1447 1.0607 1.0612 Frc consts -- 0.9651 0.9050 0.9055 IR Inten -- 108.7959 3.4630 3.8337 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.01 3 1 -0.02 0.00 0.00 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 4 1 0.53 0.17 0.00 -0.06 -0.03 0.74 -0.30 -0.14 -0.14 5 1 0.55 -0.06 0.17 -0.22 0.48 0.16 0.15 0.45 0.35 6 1 0.55 -0.06 -0.17 0.26 -0.28 0.02 0.06 0.60 -0.38 7 5 -0.11 0.00 0.00 0.00 -0.01 -0.07 0.01 -0.07 0.01 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 -- 1329.3749 1676.3506 1676.4729 Red. masses -- 1.1792 1.0556 1.0555 Frc consts -- 1.2278 1.7478 1.7478 IR Inten -- 113.6451 27.5712 27.5099 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.29 -0.15 0.00 0.00 0.00 0.75 2 1 0.53 -0.11 -0.18 0.14 0.52 -0.39 0.25 -0.39 0.07 3 1 0.53 -0.11 0.18 0.14 0.52 0.39 -0.25 0.39 0.08 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 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 -- 2472.4365 2532.8564 2532.8850 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6800 4.2246 4.2245 IR Inten -- 67.0724 231.1830 231.0964 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 -0.15 0.56 0.00 -0.01 0.05 -0.01 -0.21 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.18 -0.33 0.56 0.12 0.21 -0.38 6 1 -0.15 -0.28 -0.48 0.19 0.36 0.60 0.10 0.16 0.31 7 5 0.04 0.00 0.00 0.00 -0.01 -0.10 0.00 -0.10 0.01 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 -- 3464.0473 3580.9127 3581.0178 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2508 8.2512 IR Inten -- 2.5173 27.8824 27.9026 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 0.01 -0.02 -0.02 -0.28 0.76 0.00 2 1 -0.18 -0.27 -0.47 0.24 0.33 0.56 0.15 0.19 0.35 3 1 -0.18 -0.27 0.48 -0.25 -0.34 0.58 0.13 0.17 -0.32 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 -- 24.55793 103.16205 103.16277 X 1.00000 -0.00005 -0.00001 Y 0.00005 0.99998 0.00648 Z 0.00001 -0.00648 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52692 0.83959 0.83958 Rotational constants (GHZ): 73.48914 17.49424 17.49411 Zero-point vibrational energy 183978.6 (Joules/Mol) 43.97195 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.85 908.22 918.76 918.92 1537.58 (Kelvin) 1538.11 1721.03 1731.40 1731.40 1912.67 2411.89 2412.07 3557.28 3644.21 3644.25 4983.99 5152.13 5152.28 Zero-point correction= 0.070074 (Hartree/Particle) Thermal correction to Energy= 0.073919 Thermal correction to Enthalpy= 0.074863 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150771 Sum of electronic and thermal Enthalpies= -83.149827 Sum of electronic and thermal Free Energies= -83.178119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.385 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 44.607 6.056 3.115 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.378922D-21 -21.421450 -49.324711 Total V=0 0.645915D+11 10.810175 24.891348 Vib (Bot) 0.962372D-32 -32.016657 -73.721077 Vib (Bot) 1 0.736443D+00 -0.132861 -0.305923 Vib (V=0) 0.164047D+01 0.214968 0.494982 Vib (V=0) 1 0.139014D+01 0.143058 0.329404 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578714D+04 3.762464 8.663393 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000034730 0.000009486 0.000000047 2 1 0.000033028 -0.000002146 -0.000006825 3 1 0.000033295 -0.000001730 0.000006192 4 1 0.000040357 -0.000015781 -0.000000047 5 1 0.000043243 0.000005412 -0.000012116 6 1 0.000043156 0.000005291 0.000011814 7 5 -0.000263792 -0.000001911 0.000000358 8 7 0.000035983 0.000001379 0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263792 RMS 0.000057890 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 0.01755 0.01756 0.04242 0.05830 Eigenvalues --- 0.05833 0.08902 0.08904 0.12353 0.14023 Eigenvalues --- 0.14028 0.19804 0.30420 0.50899 0.50901 Eigenvalues --- 0.61214 0.94765 0.94771 Angle between quadratic step and forces= 36.69 degrees. Linear search not attempted -- first point. TrRot= -0.000148 -0.000002 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 9.82008 0.00003 0.00000 0.00072 0.00057 9.82065 Y1 -0.34447 0.00001 0.00000 0.00015 0.00015 -0.34432 Z1 0.44874 0.00000 0.00000 0.00000 0.00000 0.44874 X2 9.81990 0.00003 0.00000 0.00073 0.00058 9.82048 Y2 -3.03912 0.00000 0.00000 -0.00008 -0.00008 -3.03919 Z2 -1.10690 -0.00001 0.00000 -0.00013 -0.00013 -1.10703 X3 9.81987 0.00003 0.00000 0.00073 0.00058 9.82045 Y3 -3.03905 0.00000 0.00000 -0.00008 -0.00008 -3.03913 Z3 2.00450 0.00001 0.00000 0.00013 0.00013 2.00463 X4 14.23894 0.00004 0.00000 0.00001 -0.00014 14.23880 Y4 -4.35321 -0.00002 0.00000 0.00018 0.00018 -4.35303 Z4 0.44886 0.00000 0.00000 0.00000 0.00000 0.44886 X5 14.23856 0.00004 0.00000 0.00002 -0.00012 14.23844 Y5 -1.03436 0.00001 0.00000 -0.00009 -0.00009 -1.03445 Z5 -1.46731 -0.00001 0.00000 0.00016 0.00016 -1.46714 X6 14.23853 0.00004 0.00000 0.00002 -0.00012 14.23841 Y6 -1.03428 0.00001 0.00000 -0.00009 -0.00009 -1.03437 Z6 2.36489 0.00001 0.00000 -0.00016 -0.00016 2.36473 X7 13.66399 -0.00026 0.00000 -0.00132 -0.00147 13.66252 Y7 -2.14075 0.00000 0.00000 0.00000 0.00000 -2.14075 Z7 0.44881 0.00000 0.00000 0.00000 0.00000 0.44881 X8 10.51075 0.00004 0.00000 0.00028 0.00013 10.51088 Y8 -2.14089 0.00000 0.00000 0.00000 0.00000 -2.14089 Z8 0.44879 0.00000 0.00000 0.00000 0.00000 0.44879 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001470 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-2.149033D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 26 18:13:32 2012.