Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1404. 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. 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 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: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\snh12\3rdyearlab\starting again\nh3bh3_opt\NH3BH3_freq _2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g geom=connectivity integral=grid=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 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=6,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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 B 0. 0. -0.94079 H -0.12701 1.16395 -1.25125 H 1.07151 -0.47198 -1.25125 N 0. 0. 0.74505 H 0.77651 0.56892 1.0808 H -0.88095 0.38802 1.0808 H -0.9445 -0.69197 -1.25125 H 0.10445 -0.95693 1.0808 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 5 0 0.000000 0.000000 -0.940792 2 1 0 -0.127008 1.163948 -1.251250 3 1 0 1.071512 -0.471982 -1.251250 4 7 0 0.000000 0.000000 0.745047 5 1 0 0.776507 0.568920 1.080796 6 1 0 -0.880952 0.388015 1.080796 7 1 0 -0.944504 -0.691966 -1.251250 8 1 0 0.104446 -0.956934 1.080796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.211318 0.000000 3 H 1.211317 2.027984 0.000000 4 N 1.685839 2.314327 2.314326 0.000000 5 H 2.239074 2.570766 2.570787 1.019490 0.000000 6 H 2.239073 2.570786 3.160720 1.019490 1.667302 7 H 1.211317 2.027983 2.027983 2.314326 3.160720 8 H 2.239073 3.160720 2.570765 1.019490 1.667302 6 7 8 6 H 0.000000 7 H 2.570766 0.000000 8 H 1.667302 2.570786 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 5 0 0.000000 0.000000 -0.940792 2 1 0 -1.163948 -0.127008 -1.251250 3 1 0 0.471982 1.071513 -1.251250 4 7 0 0.000000 0.000000 0.745047 5 1 0 -0.568920 0.776507 1.080796 6 1 0 -0.388015 -0.880953 1.080796 7 1 0 0.691966 -0.944504 -1.251250 8 1 0 0.956935 0.104446 1.080796 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7525037 17.2780808 17.2780808 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2585959971 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= 30 RedAO= T EigKep= 1.07D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (A) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=992673. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.1942249349 A.U. after 12 cycles NFock= 12 Conv=0.11D-09 -V/T= 2.0063 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 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=970663. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.26D-15 6.67D-09 XBig12= 1.35D+01 2.00D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.26D-15 6.67D-09 XBig12= 1.08D-01 1.17D-01. 15 vectors produced by pass 2 Test12= 1.26D-15 6.67D-09 XBig12= 2.46D-04 5.02D-03. 15 vectors produced by pass 3 Test12= 1.26D-15 6.67D-09 XBig12= 7.26D-07 2.65D-04. 15 vectors produced by pass 4 Test12= 1.26D-15 6.67D-09 XBig12= 4.67D-10 6.59D-06. 4 vectors produced by pass 5 Test12= 1.26D-15 6.67D-09 XBig12= 1.86D-13 1.44D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 79 with 15 vectors. Isotropic polarizability for W= 0.000000 22.66 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) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40625 -6.67032 -0.95120 -0.55499 -0.55499 Alpha occ. eigenvalues -- -0.49987 -0.34436 -0.26649 -0.26649 Alpha virt. eigenvalues -- 0.02559 0.10358 0.10358 0.18217 0.22360 Alpha virt. eigenvalues -- 0.22360 0.24979 0.46525 0.46525 0.49972 Alpha virt. eigenvalues -- 0.69079 0.71637 0.71637 0.81483 0.86005 Alpha virt. eigenvalues -- 0.86005 0.92002 1.03867 1.07283 1.07283 Alpha virt. eigenvalues -- 1.49463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.643123 0.418457 0.418457 0.096944 -0.012296 -0.012296 2 H 0.418457 0.765471 -0.024352 -0.030650 -0.002003 -0.002003 3 H 0.418457 -0.024352 0.765471 -0.030650 -0.002003 0.003098 4 N 0.096944 -0.030650 -0.030650 6.847648 0.311443 0.311443 5 H -0.012296 -0.002003 -0.002003 0.311443 0.395359 -0.022885 6 H -0.012296 -0.002003 0.003098 0.311443 -0.022885 0.395359 7 H 0.418457 -0.024352 -0.024352 -0.030650 0.003098 -0.002003 8 H -0.012296 0.003098 -0.002003 0.311443 -0.022885 -0.022885 7 8 1 B 0.418457 -0.012296 2 H -0.024352 0.003098 3 H -0.024352 -0.002003 4 N -0.030650 0.311443 5 H 0.003098 -0.022885 6 H -0.002003 -0.022885 7 H 0.765471 -0.002003 8 H -0.002003 0.395359 Mulliken charges: 1 1 B 0.041451 2 H -0.103666 3 H -0.103666 4 N -0.786972 5 H 0.352173 6 H 0.352173 7 H -0.103666 8 H 0.352173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.269548 4 N 0.269548 APT charges: 1 1 B 0.545357 2 H -0.238304 3 H -0.238304 4 N -0.450249 5 H 0.206602 6 H 0.206602 7 H -0.238304 8 H 0.206602 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.169556 4 N 0.169556 Electronic spatial extent (au): = 118.9919 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6792 Tot= 5.6792 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6400 YY= -15.6400 ZZ= -16.3493 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2364 YY= 0.2364 ZZ= -0.4728 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5922 YYY= -0.5385 ZZZ= 18.3572 XYY= -1.5922 XXY= 0.5385 XXZ= 8.2908 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.2908 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4306 YYYY= -34.4306 ZZZZ= -108.6057 XXXY= 0.0000 XXXZ= 0.6197 YYYX= 0.0000 YYYZ= -0.2097 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4769 XXZZ= -23.8765 YYZZ= -23.8765 XXYZ= 0.2097 YYXZ= -0.6197 ZZXY= 0.0000 N-N= 4.025859599713D+01 E-N=-2.728515613303D+02 KE= 8.267084604578D+01 Exact polarizability: 23.568 0.000 23.568 0.000 0.000 20.855 Approx polarizability: 29.446 0.000 29.446 0.000 0.000 22.843 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 --- -0.0417 -0.0084 -0.0008 3.4234 3.4597 3.9533 Low frequencies --- 253.7146 632.9358 668.1055 Diagonal vibrational polarizability: 2.8697455 2.8697412 6.3744224 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 -- 253.7146 632.9358 668.1055 Red. masses -- 1.0078 5.7766 1.0402 Frc consts -- 0.0382 1.3635 0.2736 IR Inten -- 0.0000 19.8678 2.6185 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.52 -0.01 -0.04 0.00 2 1 -0.04 0.36 0.00 0.04 0.00 0.29 0.02 0.16 -0.15 3 1 0.34 -0.15 0.00 -0.02 -0.04 0.29 0.01 0.11 0.47 4 7 0.00 0.00 0.00 0.00 0.00 -0.40 -0.01 -0.04 0.00 5 1 -0.36 -0.26 0.00 0.01 -0.02 -0.32 0.05 0.17 -0.39 6 1 0.41 -0.18 0.00 0.01 0.02 -0.32 0.03 0.16 0.56 7 1 -0.30 -0.22 0.00 -0.03 0.04 0.29 0.05 0.13 -0.32 8 1 -0.05 0.44 0.00 -0.02 0.00 -0.32 0.03 0.18 -0.18 4 5 6 E E E Frequencies -- 668.1057 1089.7833 1089.7835 Red. masses -- 1.0402 1.3182 1.3182 Frc consts -- 0.2736 0.9224 0.9224 IR Inten -- 2.6187 50.7478 50.7479 Atom AN X Y Z X Y Z X Y Z 1 5 -0.04 0.01 0.00 0.13 -0.03 0.00 0.03 0.13 0.00 2 1 0.11 -0.04 -0.46 -0.04 0.05 0.56 0.00 -0.14 0.21 3 1 0.15 -0.04 0.10 -0.14 0.06 -0.10 0.01 -0.04 -0.59 4 7 -0.04 0.01 0.00 -0.10 0.03 0.00 -0.03 -0.10 0.00 5 1 0.17 -0.02 0.43 0.09 -0.01 0.38 0.04 0.09 -0.31 6 1 0.18 -0.04 0.12 0.10 -0.03 0.08 0.01 0.07 0.49 7 1 0.14 0.00 0.36 -0.09 -0.04 -0.46 -0.08 -0.09 0.38 8 1 0.16 -0.04 -0.55 0.07 -0.03 -0.46 0.02 0.10 -0.18 7 8 9 A E E Frequencies -- 1194.1010 1204.3945 1204.3946 Red. masses -- 1.1307 1.0627 1.0627 Frc consts -- 0.9499 0.9082 0.9082 IR Inten -- 117.5339 2.9596 2.9597 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 0.06 -0.04 0.00 -0.04 -0.06 0.00 2 1 -0.17 -0.02 0.54 0.04 0.51 -0.21 -0.15 0.55 0.19 3 1 0.07 0.16 0.54 -0.69 0.27 -0.06 0.09 -0.18 -0.27 4 7 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 5 1 -0.01 0.01 -0.06 0.00 0.00 -0.02 -0.01 -0.01 -0.01 6 1 0.00 -0.01 -0.06 0.01 -0.01 0.00 0.00 0.00 0.02 7 1 0.10 -0.14 0.54 -0.12 -0.24 0.27 0.60 0.39 0.09 8 1 0.01 0.00 -0.06 0.00 -0.01 0.01 0.00 -0.01 -0.01 10 11 12 A E E Frequencies -- 1355.1417 1727.6025 1727.6026 Red. masses -- 1.1627 1.0654 1.0654 Frc consts -- 1.2580 1.8734 1.8734 IR Inten -- 173.2169 41.1760 41.1758 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 4 7 0.00 0.00 0.11 -0.01 -0.07 0.00 -0.07 0.01 0.00 5 1 -0.11 0.15 -0.54 0.50 0.26 0.18 0.37 0.38 -0.18 6 1 -0.07 -0.17 -0.54 -0.21 -0.04 -0.25 0.67 -0.33 -0.06 7 1 -0.01 0.01 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 8 1 0.18 0.02 -0.54 -0.11 0.72 0.07 -0.10 -0.23 0.24 13 14 15 A E E Frequencies -- 2465.8778 2529.5769 2529.5771 Red. masses -- 1.0226 1.1166 1.1166 Frc consts -- 3.6635 4.2096 4.2096 IR Inten -- 63.2194 256.9659 256.9669 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.04 0.08 -0.07 0.00 -0.07 -0.08 0.00 2 1 0.55 0.06 0.15 -0.51 -0.07 -0.14 0.58 0.05 0.16 3 1 -0.22 -0.51 0.15 0.12 0.22 -0.07 0.29 0.68 -0.21 4 7 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 0.01 -0.01 0.01 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 7 1 -0.33 0.45 0.15 -0.45 0.62 0.21 -0.11 0.11 0.04 8 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 16 17 18 A E E Frequencies -- 3448.4656 3584.7360 3584.7360 Red. masses -- 1.0223 1.0916 1.0916 Frc consts -- 7.1631 8.2648 8.2648 IR Inten -- 1.4815 26.2847 26.2851 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 7 0.00 0.00 0.03 0.08 0.01 0.00 -0.01 0.08 0.00 5 1 0.33 -0.45 -0.16 -0.20 0.31 0.12 0.41 -0.54 -0.23 6 1 0.22 0.51 -0.16 -0.14 -0.38 0.14 -0.28 -0.60 0.22 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.55 -0.06 -0.16 -0.77 -0.08 -0.26 0.02 0.03 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 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 -- 24.80659 104.45264 104.45264 X 0.00000 -0.28950 0.95718 Y 0.00000 0.95718 0.28950 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.49157 0.82922 0.82922 Rotational constants (GHZ): 72.75250 17.27808 17.27808 Zero-point vibrational energy 185173.8 (Joules/Mol) 44.25759 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 365.04 910.65 961.25 961.25 1567.95 (Kelvin) 1567.95 1718.04 1732.85 1732.85 1949.74 2485.63 2485.63 3547.84 3639.49 3639.49 4961.57 5157.63 5157.63 Zero-point correction= 0.070529 (Hartree/Particle) Thermal correction to Energy= 0.074353 Thermal correction to Enthalpy= 0.075297 Thermal correction to Gibbs Free Energy= 0.048044 Sum of electronic and zero-point Energies= -83.123696 Sum of electronic and thermal Energies= -83.119872 Sum of electronic and thermal Enthalpies= -83.118928 Sum of electronic and thermal Free Energies= -83.146181 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.657 11.849 57.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.048 Vibrational 44.880 5.887 3.078 Vibration 1 0.665 1.757 1.705 Q Log10(Q) Ln(Q) Total Bot 0.796941D-22 -22.098574 -50.883847 Total V=0 0.220002D+11 10.342426 23.814316 Vib (Bot) 0.596698D-32 -32.224245 -74.199067 Vib (Bot) 1 0.767895D+00 -0.114698 -0.264102 Vib (V=0) 0.164723D+01 0.216755 0.499096 Vib (V=0) 1 0.141633D+01 0.151165 0.348070 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.196304D+04 3.292928 7.582247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000004 0.000000003 -0.000000644 2 1 0.000000025 0.000000243 -0.000000201 3 1 0.000000202 -0.000000145 -0.000000203 4 7 0.000000001 0.000000002 0.000002375 5 1 -0.000000138 -0.000000029 -0.000000373 6 1 0.000000096 -0.000000107 -0.000000373 7 1 -0.000000231 -0.000000104 -0.000000205 8 1 0.000000041 0.000000137 -0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002375 RMS 0.000000534 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 --- 0.00246 0.01891 0.01891 0.04531 0.05849 Eigenvalues --- 0.05849 0.08987 0.08987 0.12813 0.15318 Eigenvalues --- 0.15318 0.19750 0.30283 0.50707 0.50707 Eigenvalues --- 0.57114 0.95380 0.95380 Angle between quadratic step and forces= 77.67 degrees. ClnCor: largest displacement from symmetrization is 9.62D-08 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 7. TrRot= 0.000000 0.000000 0.000001 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 -1.77784 0.00000 0.00000 0.00000 0.00000 -1.77784 X2 -0.24001 0.00000 0.00000 0.00002 0.00002 -0.23999 Y2 2.19954 0.00000 0.00000 0.00000 0.00000 2.19955 Z2 -2.36452 0.00000 0.00000 0.00000 0.00000 -2.36452 X3 2.02487 0.00000 0.00000 -0.00001 -0.00001 2.02486 Y3 -0.89192 0.00000 0.00000 -0.00002 -0.00002 -0.89194 Z3 -2.36452 0.00000 0.00000 0.00000 0.00000 -2.36452 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 1.40793 0.00000 0.00000 0.00001 0.00001 1.40794 X5 1.46739 0.00000 0.00000 -0.00001 -0.00001 1.46737 Y5 1.07510 0.00000 0.00000 0.00002 0.00002 1.07512 Z5 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 X6 -1.66476 0.00000 0.00000 -0.00001 -0.00001 -1.66477 Y6 0.73324 0.00000 0.00000 -0.00002 -0.00002 0.73322 Z6 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 X7 -1.78485 0.00000 0.00000 -0.00001 -0.00001 -1.78487 Y7 -1.30763 0.00000 0.00000 0.00002 0.00002 -1.30761 Z7 -2.36452 0.00000 0.00000 0.00000 0.00000 -2.36452 X8 0.19737 0.00000 0.00000 0.00002 0.00002 0.19740 Y8 -1.80834 0.00000 0.00000 0.00000 0.00000 -1.80834 Z8 2.04241 0.00000 0.00000 0.00000 0.00000 2.04241 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.562372D-11 Optimization completed. -- Stationary point found. 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BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 15:58:16 2014.