Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72694/Gau-29774.inp -scrdir=/home/scan-user-1/run/72694/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29775. 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. 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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: EM64L-G09RevC.01 23-Sep-2011 24-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3903244.cx1b/rwf ----------------------------------------- # 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; ---------------------- Faber NH3BH3 Frequency ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.24131 0.12028 1.16464 H 1.24138 -1.06876 -0.47812 H 1.24136 0.94851 -0.68644 H -1.09696 -0.09708 -0.94563 H -1.09692 -0.77042 0.55687 H -1.09682 0.86752 0.38874 B 0.93725 -0.00001 -0.00002 N -0.73137 0. 0.00001 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 1.241311 0.120279 1.164644 2 1 0 1.241375 -1.068762 -0.478122 3 1 0 1.241362 0.948506 -0.686439 4 1 0 -1.096957 -0.097078 -0.945627 5 1 0 -1.096923 -0.770420 0.556873 6 1 0 -1.096824 0.867520 0.388738 7 5 0 0.937247 -0.000013 -0.000021 8 7 0 -0.731368 0.000003 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027930 0.000000 3 H 2.027922 2.027996 0.000000 4 H 3.157212 2.574981 2.574521 0.000000 5 H 2.574892 2.574463 3.157231 1.646480 0.000000 6 H 2.574349 3.157184 2.574816 1.646505 1.646547 7 B 1.209698 1.209669 1.209688 2.245346 2.245330 8 N 2.293973 2.294031 2.294020 1.018479 1.018471 6 7 8 6 H 0.000000 7 B 2.245260 0.000000 8 N 1.018458 1.668615 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 -1.241311 -0.123248 1.164334 2 1 0 -1.241375 1.069977 -0.475396 3 1 0 -1.241362 -0.946753 -0.688855 4 1 0 1.096957 0.099489 -0.945376 5 1 0 1.096923 0.768998 0.558836 6 1 0 1.096824 -0.868508 0.386525 7 5 0 -0.937247 0.000013 -0.000021 8 7 0 0.731368 -0.000003 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4886192 17.4945321 17.4943398 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 40.4351760762 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) = -83.2246890012 A.U. after 11 cycles Convg = 0.6131D-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 1.14D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 7.99D-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= 5.48D-10 5.73D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 1.10D-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. ********************************************************************** 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 -- -14.41331 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26710 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10591 0.18551 0.22070 Alpha virt. eigenvalues -- 0.22072 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65285 0.65288 0.66872 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88743 0.95673 0.95675 0.99951 Alpha virt. eigenvalues -- 1.18501 1.18502 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76078 1.76081 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18124 2.18126 2.27051 2.27054 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44343 2.44759 2.69183 2.69188 Alpha virt. eigenvalues -- 2.72484 2.90676 2.90679 3.04093 3.16382 Alpha virt. eigenvalues -- 3.21925 3.21928 3.40206 3.40209 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766709 -0.020048 -0.020049 0.003400 -0.001434 -0.001439 2 H -0.020048 0.766670 -0.020039 -0.001434 -0.001438 0.003399 3 H -0.020049 -0.020039 0.766675 -0.001439 0.003399 -0.001433 4 H 0.003400 -0.001434 -0.001439 0.419003 -0.021366 -0.021363 5 H -0.001434 -0.001438 0.003399 -0.021366 0.418985 -0.021359 6 H -0.001439 0.003399 -0.001433 -0.021363 -0.021359 0.418977 7 B 0.417383 0.417389 0.417388 -0.017509 -0.017509 -0.017510 8 N -0.027564 -0.027559 -0.027560 0.338500 0.338504 0.338509 7 8 1 H 0.417383 -0.027564 2 H 0.417389 -0.027559 3 H 0.417388 -0.027560 4 H -0.017509 0.338500 5 H -0.017509 0.338504 6 H -0.017510 0.338509 7 B 3.581757 0.182667 8 N 0.182667 6.476249 Mulliken atomic charges: 1 1 H -0.116958 2 H -0.116941 3 H -0.116943 4 H 0.302207 5 H 0.302217 6 H 0.302219 7 B 0.035944 8 N -0.591745 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314898 8 N 0.314898 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235371 2 H -0.235309 3 H -0.235317 4 H 0.180536 5 H 0.180555 6 H 0.180573 7 B 0.527948 8 N -0.363616 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 -0.178049 8 N 0.178049 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5621 Y= 0.0000 Z= -0.0001 Tot= 5.5621 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1046 YY= -15.5734 ZZ= -15.5739 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3540 YY= 0.1772 ZZ= 0.1767 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3855 YYY= -0.4931 ZZZ= -1.5124 XYY= 8.1055 XXY= 0.0003 XXZ= -0.0004 XZZ= 8.1055 YZZ= 0.4929 YYZ= 1.5122 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7178 YYYY= -34.2844 ZZZZ= -34.2843 XXXY= 0.0006 XXXZ= -0.0003 YYYX= -0.2416 YYYZ= -0.0001 ZZZX= -0.7453 ZZZY= -0.0001 XXYY= -23.5218 XXZZ= -23.5220 YYZZ= -11.4281 XXYZ= 0.0001 YYXZ= 0.7455 ZZXY= 0.2417 N-N= 4.043517607617D+01 E-N=-2.729585410860D+02 KE= 8.236780363527D+01 Exact polarizability: 22.949 0.000 24.104 -0.001 0.000 24.103 Approx polarizability: 26.336 0.001 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 --- -18.4028 -0.0012 -0.0009 -0.0006 12.2831 16.7843 Low frequencies --- 262.4600 631.2099 637.6447 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 -- 262.4592 631.2097 637.6446 Red. masses -- 1.0078 5.0050 1.0452 Frc consts -- 0.0409 1.1749 0.2504 IR Inten -- 0.0000 14.1396 3.5741 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.36 0.04 0.29 0.00 -0.03 -0.31 0.12 -0.06 2 1 0.00 -0.15 -0.33 0.28 -0.03 0.01 0.45 0.08 -0.07 3 1 0.00 -0.21 0.29 0.29 0.02 0.02 -0.13 0.11 -0.10 4 1 0.00 0.45 0.05 -0.36 0.00 0.00 -0.40 0.17 -0.10 5 1 0.00 -0.26 0.36 -0.36 0.00 0.00 -0.17 0.16 -0.14 6 1 0.00 -0.18 -0.41 -0.37 0.00 0.00 0.57 0.14 -0.11 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.02 0.02 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.04 0.03 4 5 6 A A A Frequencies -- 638.7189 1068.5134 1068.9279 Red. masses -- 1.0452 1.3340 1.3345 Frc consts -- 0.2512 0.8974 0.8984 IR Inten -- 3.5775 40.4799 40.5439 Atom AN X Y Z X Y Z X Y Z 1 1 -0.33 -0.10 -0.09 -0.46 0.12 -0.02 -0.43 -0.12 -0.04 2 1 -0.10 -0.08 -0.13 0.61 0.01 -0.06 -0.18 -0.08 -0.14 3 1 0.44 -0.06 -0.10 -0.14 0.10 -0.13 0.61 -0.01 -0.05 4 1 -0.43 -0.13 -0.14 0.33 -0.09 0.04 0.31 0.09 0.06 5 1 0.56 -0.10 -0.15 0.10 -0.09 0.09 -0.43 0.04 0.06 6 1 -0.13 -0.12 -0.17 -0.43 -0.05 0.06 0.13 0.07 0.10 7 5 0.00 0.02 0.02 0.00 -0.10 0.09 0.00 0.09 0.10 8 7 0.00 0.03 0.04 0.00 0.08 -0.07 0.00 -0.07 -0.08 7 8 9 A A A Frequencies -- 1196.1270 1203.2849 1203.5504 Red. masses -- 1.1450 1.0608 1.0608 Frc consts -- 0.9652 0.9049 0.9053 IR Inten -- 109.0241 3.5109 3.4754 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.03 0.17 -0.13 0.67 0.01 -0.25 -0.34 -0.15 2 1 0.55 0.16 -0.08 -0.14 0.20 0.61 0.24 0.26 0.32 3 1 0.54 -0.14 -0.10 0.29 -0.09 -0.10 0.01 -0.45 0.61 4 1 -0.02 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 5 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 6 1 -0.02 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 7 5 -0.11 0.00 0.00 0.00 -0.06 -0.04 0.00 0.04 -0.06 8 7 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 1329.0299 1676.0374 1676.0810 Red. masses -- 1.1791 1.0556 1.0555 Frc consts -- 1.2271 1.7471 1.7470 IR Inten -- 113.7197 27.5627 27.5252 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 2 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 3 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.01 4 1 0.53 -0.02 0.21 0.12 0.66 0.14 -0.26 0.34 -0.10 5 1 0.53 -0.17 -0.12 0.16 0.30 -0.55 0.24 -0.35 0.27 6 1 0.53 0.19 -0.09 -0.28 -0.11 0.11 0.02 0.31 0.68 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 0.02 0.00 -0.02 -0.06 13 14 15 A A A Frequencies -- 2472.4349 2532.8089 2532.8790 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6800 4.2244 4.2246 IR Inten -- 67.0540 231.1515 231.1568 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 -0.06 0.55 0.07 0.01 -0.24 -0.20 -0.08 0.74 2 1 -0.15 0.51 -0.23 -0.21 0.70 -0.31 0.04 -0.15 0.05 3 1 -0.15 -0.45 -0.33 0.14 0.42 0.32 0.16 0.48 0.33 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 5 0.04 0.00 0.00 0.00 -0.10 0.02 0.00 -0.02 -0.10 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 -- 3464.0192 3580.8358 3580.9735 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2609 8.2503 8.2511 IR Inten -- 2.5190 27.8853 27.9085 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 -0.18 -0.06 0.55 -0.28 -0.08 0.76 0.01 -0.01 -0.03 5 1 -0.18 -0.44 -0.32 0.15 0.33 0.23 0.24 0.52 0.39 6 1 -0.18 0.50 -0.22 0.13 -0.33 0.13 -0.25 0.61 -0.28 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 0.01 -0.08 0.00 -0.08 -0.01 ------------------- - 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 -- 24.55810 103.16030 103.16144 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52689 0.83960 0.83959 Rotational constants (GHZ): 73.48862 17.49453 17.49434 Zero-point vibrational energy 183959.0 (Joules/Mol) 43.96724 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.62 908.17 917.43 918.97 1537.35 (Kelvin) 1537.95 1720.96 1731.26 1731.64 1912.18 2411.44 2411.50 3557.28 3644.14 3644.24 4983.94 5152.02 5152.22 Zero-point correction= 0.070066 (Hartree/Particle) Thermal correction to Energy= 0.073913 Thermal correction to Enthalpy= 0.074857 Thermal correction to Gibbs Free Energy= 0.046562 Sum of electronic and zero-point Energies= -83.154623 Sum of electronic and thermal Energies= -83.150776 Sum of electronic and thermal Enthalpies= -83.149832 Sum of electronic and thermal Free Energies= -83.178127 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.381 12.021 59.552 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.604 6.060 3.122 Vibration 1 0.670 1.742 1.645 Q Log10(Q) Ln(Q) Total Bot 0.382641D-21 -21.417209 -49.314946 Total V=0 0.647094D+11 10.810967 24.893172 Vib (Bot) 0.971827D-32 -32.012411 -73.711300 Vib (Bot) 1 0.739147D+00 -0.131269 -0.302259 Vib (V=0) 0.164348D+01 0.215765 0.496817 Vib (V=0) 1 0.139238D+01 0.143757 0.331013 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578707D+04 3.762459 8.663382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000040061 0.000001872 0.000009763 2 1 0.000049569 -0.000013712 -0.000015478 3 1 0.000049482 0.000011075 -0.000010979 4 1 0.000042257 0.000001090 -0.000002875 5 1 0.000024485 -0.000001812 0.000008228 6 1 0.000022623 0.000004714 0.000011691 7 5 -0.000276382 -0.000004154 0.000023562 8 7 0.000047904 0.000000927 -0.000023912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276382 RMS 0.000061320 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 --- 0.00263 0.01751 0.01757 0.04242 0.05830 Eigenvalues --- 0.05833 0.08901 0.08903 0.12351 0.14019 Eigenvalues --- 0.14022 0.19797 0.30415 0.50898 0.50899 Eigenvalues --- 0.61208 0.94753 0.94772 Angle between quadratic step and forces= 36.27 degrees. Linear search not attempted -- first point. TrRot= -0.000149 0.000000 0.000014 -0.000001 -0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.34574 0.00004 0.00000 0.00011 -0.00004 2.34570 Y1 0.22729 0.00000 0.00000 0.00004 0.00004 0.22734 Z1 2.20086 0.00001 0.00000 -0.00021 -0.00019 2.20067 X2 2.34586 0.00005 0.00000 0.00006 -0.00009 2.34577 Y2 -2.01967 -0.00001 0.00000 0.00022 0.00021 -2.01946 Z2 -0.90352 -0.00002 0.00000 -0.00005 -0.00003 -0.90355 X3 2.34583 0.00005 0.00000 0.00006 -0.00009 2.34575 Y3 1.79242 0.00001 0.00000 -0.00026 -0.00026 1.79216 Z3 -1.29718 -0.00001 0.00000 0.00002 0.00004 -1.29714 X4 -2.07295 0.00004 0.00000 0.00091 0.00076 -2.07219 Y4 -0.18345 0.00000 0.00000 0.00000 0.00001 -0.18344 Z4 -1.78698 0.00000 0.00000 -0.00017 -0.00016 -1.78713 X5 -2.07288 0.00002 0.00000 0.00058 0.00043 -2.07246 Y5 -1.45588 0.00000 0.00000 -0.00007 -0.00007 -1.45595 Z5 1.05234 0.00001 0.00000 0.00008 0.00009 1.05243 X6 -2.07270 0.00002 0.00000 0.00054 0.00039 -2.07231 Y6 1.63938 0.00000 0.00000 0.00007 0.00007 1.63945 Z6 0.73461 0.00001 0.00000 0.00012 0.00013 0.73474 X7 1.77114 -0.00028 0.00000 -0.00136 -0.00150 1.76964 Y7 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 Z7 -0.00004 0.00002 0.00000 0.00006 0.00007 0.00003 X8 -1.38209 0.00005 0.00000 0.00029 0.00015 -1.38194 Y8 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 Z8 0.00001 -0.00002 0.00000 0.00002 0.00004 0.00005 Item Value Threshold Converged? Maximum Force 0.000276 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001504 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-2.302461D-07 Optimization completed. -- Stationary point found. 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-0.00002461,0.71385224\\-0.00004006,-0.00000187,-0.00000976,-0.0000495 7,0.00001371,0.00001548,-0.00004948,-0.00001108,0.00001098,-0.00004226 ,-0.00000109,0.00000288,-0.00002449,0.00000181,-0.00000823,-0.00002262 ,-0.00000471,-0.00001169,0.00027638,0.00000415,-0.00002356,-0.00004790 ,-0.00000093,0.00002391\\\@ THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 48.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 24 20:26:30 2013.