Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/79594/Gau-9118.inp" -scrdir="/home/scan-user-1/run/79594/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9119. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 9-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5398346.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=-5,140=1/1,2,3; 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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.08651 0.94683 1.09597 H 0.77672 -0.54834 1.09597 H -0.86323 -0.3985 1.09597 H 1.06386 0.48966 -1.24157 H -0.10787 -1.16617 -1.24157 H -0.95599 0.6765 -1.24157 B 0. 0. -0.93607 N 0. 0. 0.73102 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 0.086510 0.946830 1.095967 2 1 0 0.776724 -0.548335 1.095967 3 1 0 -0.863234 -0.398495 1.095967 4 1 0 1.063864 0.489664 -1.241568 5 1 0 -0.107870 -1.166165 -1.241568 6 1 0 -0.955993 0.676501 -1.241568 7 5 0 0.000000 0.000000 -0.936065 8 7 0 0.000000 0.000000 0.731018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646789 0.000000 3 H 1.646789 1.646789 0.000000 4 H 2.574547 2.573706 3.156993 0.000000 5 H 3.156992 2.574547 2.573706 2.028480 0.000000 6 H 2.573706 3.156992 2.574547 2.028480 2.028480 7 B 2.243463 2.243463 2.243463 1.210334 1.210334 8 N 1.018410 1.018410 1.018410 2.294052 2.294051 6 7 8 6 H 0.000000 7 B 1.210334 0.000000 8 N 2.294051 1.667083 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 1 0 -0.946830 0.086510 1.095967 2 1 0 0.548335 0.776724 1.095967 3 1 0 0.398495 -0.863234 1.095967 4 1 0 -0.489664 1.063864 -1.241568 5 1 0 1.166165 -0.107871 -1.241568 6 1 0 -0.676501 -0.955993 -1.241568 7 5 0 0.000000 0.000000 -0.936065 8 7 0 0.000000 0.000000 0.731018 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4555697 17.5152923 17.5152923 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4452435137 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Keep R1 ints in memory in canonical form, NReq=2587207. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889685 A.U. after 11 cycles NFock= 11 Conv=0.69D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 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= 2.35D-01 1.50D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.47D-03 1.28D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.04D-06 5.59D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.97D-09 3.05D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 6.41D-12 5.66D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.34D-15 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -14.41346 -6.67466 -0.94757 -0.54806 -0.54805 Alpha occ. eigenvalues -- -0.50385 -0.34683 -0.26691 -0.26691 Alpha virt. eigenvalues -- 0.02815 0.10582 0.10582 0.18592 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24956 0.45513 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66846 0.78880 0.80138 Alpha virt. eigenvalues -- 0.80138 0.88752 0.95639 0.95639 0.99937 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54939 1.54939 Alpha virt. eigenvalues -- 1.66113 1.76057 1.76057 2.00500 2.08663 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27054 2.27054 2.29472 Alpha virt. eigenvalues -- 2.44317 2.44317 2.44817 2.69138 2.69138 Alpha virt. eigenvalues -- 2.72389 2.90692 2.90692 3.03972 3.16390 Alpha virt. eigenvalues -- 3.21832 3.21832 3.40167 3.40167 3.63741 Alpha virt. eigenvalues -- 4.11374 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418818 -0.021341 -0.021341 -0.001440 0.003408 -0.001450 2 H -0.021341 0.418818 -0.021341 -0.001450 -0.001440 0.003408 3 H -0.021341 -0.021341 0.418818 0.003408 -0.001450 -0.001440 4 H -0.001440 -0.001450 0.003408 0.766826 -0.020020 -0.020020 5 H 0.003408 -0.001440 -0.001450 -0.020020 0.766826 -0.020020 6 H -0.001450 0.003408 -0.001440 -0.020020 -0.020020 0.766826 7 B -0.017584 -0.017584 -0.017584 0.417308 0.417308 0.417308 8 N 0.338572 0.338572 0.338572 -0.027582 -0.027582 -0.027582 7 8 1 H -0.017584 0.338572 2 H -0.017584 0.338572 3 H -0.017584 0.338572 4 H 0.417308 -0.027582 5 H 0.417308 -0.027582 6 H 0.417308 -0.027582 7 B 3.582410 0.183198 8 N 0.183198 6.475036 Mulliken charges: 1 1 H 0.302357 2 H 0.302357 3 H 0.302357 4 H -0.117030 5 H -0.117030 6 H -0.117030 7 B 0.035222 8 N -0.591204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315868 8 N 0.315868 APT charges: 1 1 H 0.180828 2 H 0.180832 3 H 0.180833 4 H -0.235469 5 H -0.235473 6 H -0.235469 7 B 0.527484 8 N -0.363571 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178928 8 N 0.178922 Electronic spatial extent (au): = 117.9057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5664 Tot= 5.5664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5753 YY= -15.5753 ZZ= -16.1159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1802 YY= 0.1802 ZZ= -0.3604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5336 YYY= -0.4317 ZZZ= 18.3887 XYY= 1.5336 XXY= 0.4317 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3039 YYYY= -34.3039 ZZZZ= -106.6667 XXXY= 0.0000 XXXZ= -0.7547 YYYX= 0.0000 YYYZ= -0.2100 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5153 YYZZ= -23.5153 XXYZ= 0.2100 YYXZ= 0.7547 ZZXY= 0.0000 N-N= 4.044524351371D+01 E-N=-2.729764933763D+02 KE= 8.236711671011D+01 Exact polarizability: 24.111 0.000 24.112 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 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 --- -0.1566 -0.0574 -0.0117 14.8076 14.8893 42.0155 Low frequencies --- 265.6478 634.4597 639.6940 Diagonal vibrational polarizability: 2.5489502 2.5488936 5.0078506 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 -- 265.5776 634.4597 639.6929 Red. masses -- 1.0078 4.9904 1.0453 Frc consts -- 0.0419 1.1836 0.2520 IR Inten -- 0.0000 13.8617 3.5592 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.45 0.00 0.00 0.00 -0.36 -0.11 0.16 -0.42 2 1 -0.37 0.26 0.00 0.00 0.00 -0.36 -0.14 0.16 -0.15 3 1 0.41 0.19 0.00 0.00 0.00 -0.36 -0.12 0.13 0.57 4 1 0.33 0.15 0.00 0.01 -0.03 0.29 -0.08 0.08 0.44 5 1 -0.03 -0.36 0.00 -0.03 0.00 0.29 -0.07 0.11 -0.32 6 1 -0.30 0.21 0.00 0.02 0.03 0.29 -0.11 0.11 -0.12 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.02 -0.02 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.03 -0.04 0.00 4 5 6 E E E Frequencies -- 639.6932 1069.9518 1069.9527 Red. masses -- 1.0453 1.3350 1.3350 Frc consts -- 0.2520 0.9004 0.9004 IR Inten -- 3.5613 40.5052 40.5061 Atom AN X Y Z X Y Z X Y Z 1 1 -0.14 -0.14 -0.41 -0.07 0.01 -0.45 0.01 0.13 0.02 2 1 -0.14 -0.11 0.57 -0.11 0.04 0.21 -0.01 0.08 -0.39 3 1 -0.17 -0.13 -0.15 -0.11 -0.01 0.24 0.04 0.08 0.38 4 1 -0.12 -0.09 -0.12 0.14 0.04 -0.34 -0.07 -0.07 -0.53 5 1 -0.09 -0.10 -0.32 0.04 -0.01 0.63 -0.02 -0.17 -0.02 6 1 -0.09 -0.06 0.44 0.13 -0.07 -0.29 0.05 -0.07 0.56 7 5 0.02 0.02 0.00 -0.13 0.02 0.00 0.02 0.13 0.00 8 7 0.04 0.03 0.00 0.10 -0.01 0.00 -0.01 -0.10 0.00 7 8 9 A E E Frequencies -- 1197.6740 1204.2573 1204.2583 Red. masses -- 1.1457 1.0607 1.0607 Frc consts -- 0.9682 0.9063 0.9063 IR Inten -- 108.5673 3.4720 3.4720 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.01 2 1 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 3 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.01 4 1 -0.07 0.16 0.55 -0.20 -0.23 -0.26 0.65 0.25 -0.10 5 1 0.17 -0.02 0.55 0.15 0.45 0.22 -0.03 0.60 -0.18 6 1 -0.10 -0.14 0.55 -0.62 0.41 0.04 0.01 -0.17 0.28 7 5 0.00 0.00 -0.11 0.05 -0.05 0.00 -0.05 -0.05 0.00 8 7 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 10 11 12 A E E Frequencies -- 1328.5422 1675.9569 1675.9574 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2263 1.7468 1.7468 IR Inten -- 114.2006 27.5845 27.5852 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.02 0.53 0.12 0.69 0.11 -0.11 0.29 -0.27 2 1 -0.12 -0.17 0.53 -0.53 0.26 0.18 0.31 -0.36 0.22 3 1 -0.09 0.19 0.53 0.16 -0.09 -0.28 0.66 0.33 0.04 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.02 -0.06 0.00 -0.06 -0.02 0.00 13 14 15 A E E Frequencies -- 2468.6433 2528.3221 2528.3222 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6691 4.2092 4.2092 IR Inten -- 67.3575 231.5811 231.5981 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 -0.23 0.51 -0.15 -0.10 0.19 -0.06 -0.31 0.69 -0.21 5 1 0.56 -0.05 -0.15 0.54 -0.06 -0.15 -0.56 0.04 0.15 6 1 -0.32 -0.46 -0.15 0.44 0.62 0.21 0.12 0.15 0.05 7 5 0.00 0.00 0.04 -0.08 -0.07 0.00 0.07 -0.08 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 E E Frequencies -- 3464.4967 3581.6258 3581.6265 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2625 8.2543 8.2543 IR Inten -- 2.5249 28.0879 28.0894 Atom AN X Y Z X Y Z X Y Z 1 1 0.55 -0.05 -0.18 0.76 -0.07 -0.28 0.02 -0.02 -0.01 2 1 -0.32 -0.45 -0.18 0.20 0.30 0.13 0.39 0.55 0.25 3 1 -0.23 0.50 -0.18 0.16 -0.37 0.15 -0.28 0.58 -0.24 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 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.04 -0.08 0.01 0.00 -0.01 -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 -- 24.56915 103.03803 103.03803 X 0.00000 0.08665 0.99624 Y 0.00000 0.99624 -0.08665 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52531 0.84060 0.84060 Rotational constants (GHZ): 73.45557 17.51529 17.51529 Zero-point vibrational energy 183979.7 (Joules/Mol) 43.97221 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.11 912.84 920.37 920.37 1539.42 (Kelvin) 1539.42 1723.18 1732.66 1732.66 1911.47 2411.33 2411.33 3551.82 3637.69 3637.69 4984.63 5153.15 5153.16 Zero-point correction= 0.070074 (Hartree/Particle) Thermal correction to Energy= 0.073913 Thermal correction to Enthalpy= 0.074857 Thermal correction to Gibbs Free Energy= 0.047616 Sum of electronic and zero-point Energies= -83.154615 Sum of electronic and thermal Energies= -83.150776 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.177073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.381 11.999 57.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.604 6.037 3.091 Vibration 1 0.671 1.736 1.625 Q Log10(Q) Ln(Q) Total Bot 0.125424D-21 -21.901619 -50.430342 Total V=0 0.213894D+11 10.330198 23.786161 Vib (Bot) 0.956576D-32 -32.019280 -73.727118 Vib (Bot) 1 0.729332D+00 -0.137075 -0.315626 Vib (V=0) 0.163131D+01 0.212537 0.489385 Vib (V=0) 1 0.138427D+01 0.141219 0.325170 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192716D+04 3.284918 7.563803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000435 0.000014308 0.000052394 2 1 0.000012697 -0.000006926 0.000052522 3 1 -0.000012224 -0.000007453 0.000052438 4 1 -0.000200320 -0.000089652 0.000082424 5 1 0.000022373 0.000218364 0.000082392 6 1 0.000177796 -0.000128469 0.000082256 7 5 0.000000003 -0.000000227 -0.000349287 8 7 0.000000110 0.000000055 -0.000055141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349287 RMS 0.000111566 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 --- 0.00269 0.01762 0.01762 0.04258 0.05839 Eigenvalues --- 0.05839 0.08914 0.08914 0.12374 0.14020 Eigenvalues --- 0.14020 0.19832 0.30466 0.50740 0.50740 Eigenvalues --- 0.61227 0.94822 0.94822 Angle between quadratic step and forces= 32.15 degrees. ClnCor: largest displacement from symmetrization is 3.87D-06 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 6. TrRot= 0.000000 0.000000 -0.000167 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.16348 0.00000 0.00000 0.00002 0.00002 0.16350 Y1 1.78925 0.00001 0.00000 -0.00017 -0.00017 1.78908 Z1 2.07108 0.00005 0.00000 0.00077 0.00060 2.07168 X2 1.46780 0.00001 0.00000 -0.00016 -0.00016 1.46764 Y2 -1.03620 -0.00001 0.00000 0.00007 0.00007 -1.03613 Z2 2.07108 0.00005 0.00000 0.00077 0.00060 2.07168 X3 -1.63128 -0.00001 0.00000 0.00014 0.00014 -1.63114 Y3 -0.75305 -0.00001 0.00000 0.00010 0.00010 -0.75294 Z3 2.07108 0.00005 0.00000 0.00077 0.00060 2.07168 X4 2.01041 -0.00020 0.00000 -0.00072 -0.00072 2.00969 Y4 0.92533 -0.00009 0.00000 -0.00030 -0.00030 0.92503 Z4 -2.34622 0.00008 0.00000 0.00004 -0.00012 -2.34635 X5 -0.20385 0.00002 0.00000 0.00010 0.00010 -0.20375 Y5 -2.20373 0.00022 0.00000 0.00077 0.00077 -2.20296 Z5 -2.34622 0.00008 0.00000 0.00004 -0.00012 -2.34635 X6 -1.80657 0.00018 0.00000 0.00062 0.00062 -1.80595 Y6 1.27840 -0.00013 0.00000 -0.00047 -0.00047 1.27793 Z6 -2.34622 0.00008 0.00000 0.00004 -0.00012 -2.34635 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.76891 -0.00035 0.00000 -0.00118 -0.00135 -1.77025 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.38142 -0.00006 0.00000 0.00007 -0.00010 1.38133 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.001346 0.001800 YES RMS Displacement 0.000450 0.001200 YES Predicted change in Energy=-5.223187D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 9 14:59:19 2013.