Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87761/Gau-20428.inp" -scrdir="/home/scan-user-1/run/87761/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 20429. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 10-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6484758.cx1b/rwf ------------------------------------------------------------------ # freq b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=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=6,7=1,11=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 C -1.19531 -0.73152 -0.23984 C 0.1137 -1.42505 0.06431 C 1.26022 -0.72618 0.10413 C 1.26022 0.72618 -0.10413 C 0.1137 1.42505 -0.06431 C -1.19531 0.73152 0.23984 H 2.21094 -1.22716 0.27256 H 0.11576 -2.50624 0.18486 H -1.36131 -0.7623 -1.33048 H -2.03702 -1.27217 0.20876 H 2.21094 1.22716 -0.27256 H 0.11576 2.50624 -0.18486 H -1.36131 0.7623 1.33048 H -2.03702 1.27217 -0.20876 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 6 0 -1.195310 -0.731523 -0.239836 2 6 0 0.113697 -1.425051 0.064307 3 6 0 1.260218 -0.726180 0.104133 4 6 0 1.260218 0.726180 -0.104133 5 6 0 0.113697 1.425051 -0.064307 6 6 0 -1.195310 0.731523 0.239836 7 1 0 2.210941 -1.227161 0.272557 8 1 0 0.115759 -2.506237 0.184856 9 1 0 -1.361309 -0.762298 -1.330484 10 1 0 -2.037025 -1.272165 0.208758 11 1 0 2.210941 1.227161 -0.272557 12 1 0 0.115759 2.506237 -0.184856 13 1 0 -1.361309 0.762298 1.330484 14 1 0 -2.037025 1.272165 -0.208758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512278 0.000000 3 C 2.479508 1.343323 0.000000 4 C 2.858834 2.443497 1.467217 0.000000 5 C 2.528858 2.853002 2.443497 1.343323 0.000000 6 C 1.539672 2.528858 2.858834 2.479508 1.512278 7 H 3.480050 2.116828 1.087760 2.204838 3.397961 8 H 2.246970 1.087888 2.117760 3.441195 3.939177 9 H 1.103638 2.135492 2.988617 3.254521 2.926319 10 H 1.096364 2.160982 3.343779 3.868216 3.460512 11 H 3.929384 3.397961 2.204838 1.087760 2.116828 12 H 3.493568 3.939177 3.441195 2.117760 1.087888 13 H 2.173698 2.926319 3.254521 2.988617 2.135492 14 H 2.173526 3.460512 3.868216 3.343779 2.160982 6 7 8 9 10 6 C 0.000000 7 H 3.929384 0.000000 8 H 3.493568 2.456321 0.000000 9 H 2.173698 3.942944 2.742136 0.000000 10 H 2.173526 4.248683 2.481529 1.756651 0.000000 11 H 3.480050 2.514129 4.305494 4.223521 4.952122 12 H 2.246970 4.305494 5.026090 3.765304 4.366432 13 H 1.103638 4.223521 3.765304 3.066781 2.419484 14 H 1.096364 4.952122 4.366432 2.419484 2.578359 11 12 13 14 11 H 0.000000 12 H 2.456321 0.000000 13 H 3.942944 2.742136 0.000000 14 H 4.248683 2.481529 1.756651 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296207 0.710569 -1.195310 2 6 0 -0.047129 1.425722 0.113697 3 6 0 0.047129 0.732093 1.260218 4 6 0 -0.047129 -0.732093 1.260218 5 6 0 0.047129 -1.425722 0.113697 6 6 0 0.296207 -0.710569 -1.195310 7 1 0 0.175933 1.244692 2.210941 8 1 0 -0.011346 2.513019 0.115759 9 1 0 -1.385930 0.656114 -1.361309 10 1 0 0.108815 1.284579 -2.037025 11 1 0 -0.175933 -1.244692 2.210941 12 1 0 0.011346 -2.513019 0.115759 13 1 0 1.385930 -0.656114 -1.361309 14 1 0 -0.108815 -1.284579 -2.037025 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547128 5.0410153 2.6738741 Standard basis: 6-31G(d) (6D, 7F) There are 53 symmetry adapted cartesian basis functions of A symmetry. There are 53 symmetry adapted cartesian basis functions of B symmetry. There are 53 symmetry adapted basis functions of A symmetry. There are 53 symmetry adapted basis functions of B symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5589445483 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 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= 106 RedAO= T EigKep= 1.00D-03 NBF= 53 53 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 53 53 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=24192810. 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) = -233.418916601 A.U. after 14 cycles NFock= 14 Conv=0.30D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 symmetry-blocked form, NReq=24144446. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.70D-15 4.17D-09 XBig12= 7.57D+01 6.51D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.70D-15 4.17D-09 XBig12= 1.66D+01 1.22D+00. 24 vectors produced by pass 2 Test12= 7.70D-15 4.17D-09 XBig12= 6.36D-01 1.15D-01. 24 vectors produced by pass 3 Test12= 7.70D-15 4.17D-09 XBig12= 2.79D-03 8.29D-03. 24 vectors produced by pass 4 Test12= 7.70D-15 4.17D-09 XBig12= 7.06D-06 3.41D-04. 21 vectors produced by pass 5 Test12= 7.70D-15 4.17D-09 XBig12= 8.56D-09 1.32D-05. 6 vectors produced by pass 6 Test12= 7.70D-15 4.17D-09 XBig12= 1.07D-11 6.79D-07. 3 vectors produced by pass 7 Test12= 7.70D-15 4.17D-09 XBig12= 1.21D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 150 with 24 vectors. Isotropic polarizability for W= 0.000000 57.71 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) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83031 -0.73482 -0.73433 -0.61258 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48284 -0.43744 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29945 -0.20554 Alpha virt. eigenvalues -- -0.01710 0.08742 0.09760 0.13979 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17388 0.19452 0.21216 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26985 0.34214 0.40892 Alpha virt. eigenvalues -- 0.48241 0.48783 0.53096 0.55215 0.58235 Alpha virt. eigenvalues -- 0.58618 0.60160 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64835 0.66196 0.72452 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85024 0.85169 0.86526 0.87669 Alpha virt. eigenvalues -- 0.90949 0.91248 0.94334 0.95276 0.96499 Alpha virt. eigenvalues -- 1.06336 1.06651 1.08628 1.16669 1.25072 Alpha virt. eigenvalues -- 1.34541 1.38590 1.41094 1.50858 1.51743 Alpha virt. eigenvalues -- 1.57906 1.59841 1.70379 1.72754 1.85287 Alpha virt. eigenvalues -- 1.86104 1.90203 1.93359 1.94356 2.00717 Alpha virt. eigenvalues -- 2.03642 2.05496 2.18138 2.18776 2.22654 Alpha virt. eigenvalues -- 2.23829 2.32797 2.38329 2.38953 2.52025 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60915 2.67930 2.69184 Alpha virt. eigenvalues -- 2.74445 2.94598 3.17493 4.09919 4.16097 Alpha virt. eigenvalues -- 4.17205 4.37327 4.38663 4.60244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031039 0.371962 -0.035429 -0.027371 -0.028040 0.372925 2 C 0.371962 4.934246 0.665119 -0.032209 -0.039847 -0.028040 3 C -0.035429 0.665119 4.826530 0.435967 -0.032209 -0.027371 4 C -0.027371 -0.032209 0.435967 4.826530 0.665119 -0.035429 5 C -0.028040 -0.039847 -0.032209 0.665119 4.934246 0.371962 6 C 0.372925 -0.028040 -0.027371 -0.035429 0.371962 5.031039 7 H 0.006481 -0.050022 0.361584 -0.047883 0.005828 -0.000093 8 H -0.051528 0.361437 -0.035830 0.005069 0.000278 0.003777 9 H 0.359883 -0.041260 -0.007367 0.003807 0.001470 -0.036891 10 H 0.364908 -0.029607 0.003140 0.000777 0.003798 -0.032908 11 H -0.000093 0.005828 -0.047883 0.361584 -0.050022 0.006481 12 H 0.003777 0.000278 0.005069 -0.035830 0.361437 -0.051528 13 H -0.036891 0.001470 0.003807 -0.007367 -0.041260 0.359883 14 H -0.032908 0.003798 0.000777 0.003140 -0.029607 0.364908 7 8 9 10 11 12 1 C 0.006481 -0.051528 0.359883 0.364908 -0.000093 0.003777 2 C -0.050022 0.361437 -0.041260 -0.029607 0.005828 0.000278 3 C 0.361584 -0.035830 -0.007367 0.003140 -0.047883 0.005069 4 C -0.047883 0.005069 0.003807 0.000777 0.361584 -0.035830 5 C 0.005828 0.000278 0.001470 0.003798 -0.050022 0.361437 6 C -0.000093 0.003777 -0.036891 -0.032908 0.006481 -0.051528 7 H 0.614984 -0.008026 -0.000178 -0.000148 -0.005103 -0.000167 8 H -0.008026 0.600695 0.002541 -0.004160 -0.000167 0.000013 9 H -0.000178 0.002541 0.606478 -0.037746 0.000007 0.000035 10 H -0.000148 -0.004160 -0.037746 0.599608 0.000009 -0.000140 11 H -0.005103 -0.000167 0.000007 0.000009 0.614984 -0.008026 12 H -0.000167 0.000013 0.000035 -0.000140 -0.008026 0.600695 13 H 0.000007 0.000035 0.006697 -0.006982 -0.000178 0.002541 14 H 0.000009 -0.000140 -0.006982 -0.000079 -0.000148 -0.004160 13 14 1 C -0.036891 -0.032908 2 C 0.001470 0.003798 3 C 0.003807 0.000777 4 C -0.007367 0.003140 5 C -0.041260 -0.029607 6 C 0.359883 0.364908 7 H 0.000007 0.000009 8 H 0.000035 -0.000140 9 H 0.006697 -0.006982 10 H -0.006982 -0.000079 11 H -0.000178 -0.000148 12 H 0.002541 -0.004160 13 H 0.606478 -0.037746 14 H -0.037746 0.599608 Mulliken charges: 1 1 C -0.298716 2 C -0.123152 3 C -0.115905 4 C -0.115905 5 C -0.123152 6 C -0.298716 7 H 0.122728 8 H 0.126008 9 H 0.149507 10 H 0.139530 11 H 0.122728 12 H 0.126008 13 H 0.149507 14 H 0.139530 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009679 2 C 0.002856 3 C 0.006823 4 C 0.006823 5 C 0.002856 6 C -0.009679 APT charges: 1 1 C 0.103922 2 C -0.029401 3 C 0.000927 4 C 0.000927 5 C -0.029401 6 C 0.103922 7 H 0.001354 8 H -0.002477 9 H -0.043321 10 H -0.031004 11 H 0.001354 12 H -0.002477 13 H -0.043321 14 H -0.031004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029597 2 C -0.031878 3 C 0.002281 4 C 0.002281 5 C -0.031878 6 C 0.029597 Electronic spatial extent (au): = 508.2558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3776 Tot= 0.3776 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5958 YY= -34.5310 ZZ= -34.2385 XY= 0.0856 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8073 YY= 1.2574 ZZ= 1.5499 XY= 0.0856 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.8058 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7491 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.1271 XYZ= 0.4686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -61.9754 YYYY= -293.0299 ZZZZ= -305.9049 XXXY= 9.2034 XXXZ= 0.0000 YYYX= 11.3391 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.6811 XXZZ= -65.9163 YYZZ= -101.4128 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 5.8328 N-N= 2.185589445483D+02 E-N=-9.769073091056D+02 KE= 2.310702698028D+02 Symmetry A KE= 1.181161103355D+02 Symmetry B KE= 1.129541594673D+02 Exact polarizability: 34.703 -1.116 69.239 0.000 0.000 69.201 Approx polarizability: 51.049 -1.800 105.349 0.000 0.000 104.991 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 --- 0.0007 0.0007 0.0008 6.0502 8.8268 12.0024 Low frequencies --- 189.2110 301.3095 481.0138 Diagonal vibrational polarizability: 4.0961349 1.0349765 0.9946408 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 B B Frequencies -- 189.2108 301.3094 481.0138 Red. masses -- 1.7771 2.2132 2.7310 Frc consts -- 0.0375 0.1184 0.3723 IR Inten -- 0.5318 0.7652 5.2730 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.06 -0.04 -0.04 -0.02 0.05 0.08 -0.13 0.13 2 6 -0.05 0.01 0.02 0.18 0.01 0.00 -0.06 0.04 0.09 3 6 -0.09 0.01 0.02 -0.13 0.02 0.02 0.03 0.11 0.11 4 6 0.09 -0.01 0.02 -0.13 0.02 -0.02 0.03 0.11 -0.11 5 6 0.05 -0.01 0.02 0.18 0.01 0.00 -0.06 0.04 -0.09 6 6 -0.13 -0.06 -0.04 -0.04 -0.02 -0.05 0.08 -0.13 -0.13 7 1 -0.24 0.02 0.04 -0.13 -0.02 0.04 -0.15 0.04 0.17 8 1 -0.17 0.01 0.06 0.45 0.00 -0.05 -0.35 0.05 -0.04 9 1 0.16 0.30 -0.29 -0.08 -0.09 0.34 0.06 -0.32 0.31 10 1 0.41 0.03 0.07 -0.29 -0.03 -0.07 -0.19 -0.01 0.09 11 1 0.24 -0.02 0.04 -0.13 -0.02 -0.04 -0.15 0.04 -0.17 12 1 0.17 -0.01 0.06 0.45 0.00 0.05 -0.35 0.05 0.04 13 1 -0.16 -0.30 -0.29 -0.08 -0.09 -0.34 0.06 -0.32 -0.31 14 1 -0.41 -0.03 0.07 -0.29 -0.03 0.07 -0.19 -0.01 -0.09 4 5 6 A A B Frequencies -- 519.2589 572.5704 674.7314 Red. masses -- 2.1596 5.4084 1.2802 Frc consts -- 0.3431 1.0447 0.3434 IR Inten -- 0.2283 0.1697 51.8482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.03 0.06 0.19 0.00 0.04 -0.02 2 6 0.15 0.01 -0.03 -0.03 0.33 0.00 0.06 0.00 -0.04 3 6 -0.17 0.01 0.00 0.03 0.03 -0.21 0.03 -0.04 -0.05 4 6 0.17 -0.01 0.00 -0.03 -0.03 -0.21 0.03 -0.04 0.05 5 6 -0.15 -0.01 -0.03 0.03 -0.33 0.00 0.06 0.00 0.04 6 6 -0.01 0.02 0.01 -0.03 -0.06 0.19 0.00 0.04 0.02 7 1 -0.52 0.04 0.04 -0.03 -0.22 -0.06 -0.44 0.04 -0.03 8 1 -0.02 0.01 -0.01 -0.22 0.34 0.07 -0.45 0.01 0.10 9 1 -0.04 -0.07 0.31 0.03 0.08 0.18 -0.03 0.02 0.19 10 1 -0.22 -0.07 -0.13 0.05 -0.19 0.03 -0.16 0.00 -0.13 11 1 0.52 -0.04 0.04 0.03 0.22 -0.06 -0.44 0.04 0.03 12 1 0.02 -0.01 -0.01 0.22 -0.34 0.07 -0.45 0.01 -0.10 13 1 0.04 0.07 0.31 -0.03 -0.08 0.18 -0.03 0.02 -0.19 14 1 0.22 0.07 -0.13 -0.05 0.19 0.03 -0.16 0.00 0.13 7 8 9 B A A Frequencies -- 765.2305 781.6736 858.7559 Red. masses -- 1.6612 1.4978 3.3439 Frc consts -- 0.5731 0.5392 1.4529 IR Inten -- 8.0326 0.7931 0.5498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.01 0.03 -0.01 0.00 0.07 -0.15 0.20 2 6 0.08 -0.04 0.02 0.03 -0.05 -0.01 -0.02 -0.14 -0.10 3 6 0.01 0.06 0.09 0.13 -0.03 -0.01 -0.04 -0.02 -0.08 4 6 0.01 0.06 -0.09 -0.13 0.03 -0.01 0.04 0.02 -0.08 5 6 0.08 -0.04 -0.02 -0.03 0.05 -0.01 0.02 0.14 -0.10 6 6 -0.08 -0.04 -0.01 -0.03 0.01 0.00 -0.07 0.15 0.20 7 1 -0.23 0.04 0.13 -0.26 0.01 0.02 0.05 0.05 -0.14 8 1 -0.15 -0.03 -0.07 -0.62 -0.03 0.07 0.07 -0.15 -0.31 9 1 -0.07 0.42 -0.22 0.01 0.00 0.10 0.10 -0.03 -0.05 10 1 0.33 -0.14 0.13 -0.04 -0.01 -0.03 0.32 -0.27 0.25 11 1 -0.23 0.04 -0.13 0.26 -0.01 0.02 -0.05 -0.05 -0.14 12 1 -0.15 -0.03 0.07 0.62 0.03 0.07 -0.07 0.15 -0.31 13 1 -0.07 0.42 0.22 -0.01 0.00 0.10 -0.10 0.03 -0.05 14 1 0.33 -0.14 -0.13 0.04 0.01 -0.03 -0.32 0.27 0.25 10 11 12 B A B Frequencies -- 938.4884 971.3297 972.5446 Red. masses -- 2.2674 2.7538 1.3131 Frc consts -- 1.1766 1.5308 0.7318 IR Inten -- 5.3859 0.6548 2.1700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.15 0.04 -0.08 -0.03 0.00 0.02 -0.03 2 6 0.02 0.14 0.08 0.00 0.09 -0.05 -0.07 -0.04 0.01 3 6 0.02 -0.04 0.05 0.05 0.21 0.12 0.08 0.02 0.02 4 6 0.02 -0.04 -0.05 -0.05 -0.21 0.12 0.08 0.02 -0.02 5 6 0.02 0.14 -0.08 0.00 -0.09 -0.05 -0.07 -0.04 -0.01 6 6 -0.03 -0.06 0.15 -0.04 0.08 -0.03 0.00 0.02 0.03 7 1 -0.06 -0.24 0.18 0.02 0.39 0.04 -0.51 0.08 0.07 8 1 0.04 0.15 0.23 -0.11 0.10 -0.42 0.44 -0.05 -0.06 9 1 -0.02 -0.17 -0.13 0.05 -0.11 -0.05 0.00 -0.08 -0.02 10 1 -0.02 -0.34 -0.33 0.04 -0.19 -0.11 -0.05 0.07 -0.01 11 1 -0.06 -0.24 -0.18 -0.02 -0.39 0.04 -0.51 0.08 -0.07 12 1 0.04 0.15 -0.23 0.11 -0.10 -0.42 0.44 -0.05 0.06 13 1 -0.02 -0.17 0.13 -0.05 0.11 -0.05 0.00 -0.08 0.02 14 1 -0.02 -0.34 0.33 -0.04 0.19 -0.11 -0.05 0.07 0.01 13 14 15 A B A Frequencies -- 989.2254 1012.6320 1053.6233 Red. masses -- 1.2515 3.2658 1.9987 Frc consts -- 0.7215 1.9731 1.3073 IR Inten -- 0.0440 2.6451 1.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.02 -0.09 0.17 0.18 0.01 -0.02 2 6 0.05 -0.01 -0.01 -0.02 0.17 0.01 -0.10 -0.02 0.01 3 6 -0.09 0.01 0.01 0.03 -0.09 -0.17 0.01 -0.02 -0.01 4 6 0.09 -0.01 0.01 0.03 -0.09 0.17 -0.01 0.02 -0.01 5 6 -0.05 0.01 -0.01 -0.02 0.17 -0.01 0.10 0.02 0.01 6 6 -0.01 -0.02 0.00 -0.02 -0.09 -0.17 -0.18 -0.01 -0.02 7 1 0.57 0.00 -0.07 -0.30 -0.06 -0.14 0.14 0.00 -0.04 8 1 -0.39 0.01 0.04 0.20 0.16 0.00 0.15 -0.03 0.02 9 1 0.00 0.04 0.06 0.01 0.21 -0.09 0.10 -0.11 0.48 10 1 -0.03 0.03 -0.01 0.27 -0.16 0.26 -0.29 -0.04 -0.28 11 1 -0.57 0.00 -0.07 -0.30 -0.06 0.14 -0.14 0.00 -0.04 12 1 0.39 -0.01 0.04 0.20 0.16 0.00 -0.15 0.03 0.02 13 1 0.00 -0.04 0.06 0.01 0.21 0.09 -0.10 0.11 0.48 14 1 0.03 -0.03 -0.01 0.27 -0.16 -0.26 0.29 0.04 -0.28 16 17 18 A A B Frequencies -- 1078.2918 1182.5640 1201.2437 Red. masses -- 1.7026 1.0323 1.1381 Frc consts -- 1.1664 0.8505 0.9676 IR Inten -- 2.0113 0.0086 4.0302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 0.06 -0.02 0.02 0.01 0.05 0.00 -0.01 2 6 -0.03 -0.05 -0.05 0.00 -0.01 0.00 -0.06 0.00 0.00 3 6 0.01 0.06 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 4 6 -0.01 -0.06 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 5 6 0.03 0.05 -0.05 0.00 0.01 0.00 -0.06 0.00 0.00 6 6 0.02 -0.13 0.06 0.02 -0.02 0.01 0.05 0.00 0.01 7 1 -0.07 0.34 -0.16 0.00 0.39 -0.22 0.06 -0.07 0.04 8 1 0.05 -0.05 -0.16 0.04 -0.02 0.42 0.07 -0.01 -0.13 9 1 -0.06 0.26 0.21 -0.01 -0.01 -0.05 -0.04 0.47 0.37 10 1 -0.12 0.37 0.18 0.06 -0.30 -0.16 -0.03 -0.24 -0.20 11 1 0.07 -0.34 -0.16 0.00 -0.39 -0.22 0.06 -0.07 -0.04 12 1 -0.05 0.05 -0.16 -0.04 0.02 0.42 0.07 -0.01 0.13 13 1 0.06 -0.26 0.21 0.01 0.01 -0.05 -0.04 0.47 -0.37 14 1 0.12 -0.37 0.18 -0.06 0.30 -0.16 -0.03 -0.24 0.20 19 20 21 B A B Frequencies -- 1213.4627 1280.9783 1369.8717 Red. masses -- 1.1002 1.2138 1.2872 Frc consts -- 0.9545 1.1735 1.4231 IR Inten -- 0.9307 5.0381 0.5141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.05 -0.06 -0.01 -0.01 0.07 0.05 2 6 -0.01 -0.03 0.04 0.02 0.03 0.03 0.01 -0.01 0.05 3 6 -0.01 0.03 -0.02 0.00 0.01 -0.04 0.00 -0.04 0.02 4 6 -0.01 0.03 0.02 0.00 -0.01 -0.04 0.00 -0.04 -0.02 5 6 -0.01 -0.03 -0.04 -0.02 -0.03 0.03 0.01 -0.01 -0.05 6 6 0.00 -0.02 0.00 -0.05 0.06 -0.01 -0.01 0.07 -0.05 7 1 0.02 0.37 -0.21 -0.02 0.19 -0.13 0.01 0.30 -0.16 8 1 0.08 -0.04 0.53 0.00 0.02 0.20 -0.04 -0.01 -0.33 9 1 -0.01 0.07 0.05 0.08 -0.36 -0.10 0.03 -0.19 -0.12 10 1 0.03 -0.12 -0.05 -0.03 0.42 0.27 0.06 -0.39 -0.23 11 1 0.02 0.37 0.21 0.02 -0.19 -0.13 0.01 0.30 0.16 12 1 0.08 -0.04 -0.53 0.00 -0.02 0.20 -0.04 -0.01 0.33 13 1 -0.01 0.07 -0.05 -0.08 0.36 -0.10 0.03 -0.19 0.12 14 1 0.03 -0.12 0.05 0.03 -0.42 0.27 0.06 -0.39 0.23 22 23 24 A B A Frequencies -- 1379.4910 1418.6047 1456.0622 Red. masses -- 1.5680 1.5862 1.6796 Frc consts -- 1.7581 1.8807 2.0981 IR Inten -- 2.7446 1.4576 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.14 0.05 0.00 0.06 0.10 0.00 0.00 0.01 2 6 0.01 -0.03 -0.03 -0.02 -0.04 -0.09 -0.02 -0.04 -0.10 3 6 0.00 -0.01 0.02 0.01 0.06 -0.01 0.01 0.14 0.01 4 6 0.00 0.01 0.02 0.01 0.06 0.01 -0.01 -0.14 0.01 5 6 -0.01 0.03 -0.03 -0.02 -0.04 0.09 0.02 0.04 -0.10 6 6 -0.01 -0.14 0.05 0.00 0.06 -0.10 0.00 0.00 0.01 7 1 -0.02 -0.08 0.06 0.00 -0.38 0.22 0.00 -0.35 0.28 8 1 -0.02 -0.02 -0.13 0.04 -0.05 0.30 0.07 -0.04 0.49 9 1 0.09 -0.59 -0.26 0.04 -0.13 -0.12 0.00 -0.01 0.10 10 1 0.00 -0.10 -0.12 0.06 -0.36 -0.16 0.06 0.05 0.08 11 1 0.02 0.08 0.06 0.00 -0.38 -0.22 0.00 0.35 0.28 12 1 0.02 0.02 -0.13 0.04 -0.05 -0.30 -0.07 0.04 0.49 13 1 -0.09 0.59 -0.26 0.04 -0.13 0.12 0.00 0.01 0.10 14 1 0.00 0.10 -0.12 0.06 -0.36 0.16 -0.06 -0.05 0.08 25 26 27 B A A Frequencies -- 1499.1337 1510.6399 1659.5252 Red. masses -- 1.0805 1.1066 7.0635 Frc consts -- 1.4307 1.4879 11.4614 IR Inten -- 1.7417 2.1596 1.6164 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 -0.03 0.02 -0.05 -0.02 0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.16 0.33 3 6 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.28 -0.25 4 6 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.28 -0.25 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.16 0.33 6 6 0.03 -0.03 -0.04 0.03 -0.02 -0.05 0.02 -0.03 -0.03 7 1 0.00 0.03 -0.01 0.00 0.02 -0.02 -0.03 -0.17 -0.04 8 1 0.00 0.00 0.01 -0.01 0.00 -0.06 -0.06 -0.19 -0.24 9 1 0.07 0.25 -0.42 -0.07 -0.22 0.43 0.01 -0.02 -0.10 10 1 -0.47 0.07 -0.16 0.48 -0.07 0.15 -0.06 -0.20 -0.21 11 1 0.00 0.03 0.01 0.00 -0.02 -0.02 0.03 0.17 -0.04 12 1 0.00 0.00 -0.01 0.01 0.00 -0.06 0.06 0.19 -0.24 13 1 0.07 0.25 0.42 0.07 0.22 0.43 -0.01 0.02 -0.10 14 1 -0.47 0.07 0.16 -0.48 0.07 0.15 0.06 0.20 -0.21 28 29 30 B A B Frequencies -- 1724.3579 2979.9836 2991.1362 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3935 5.6239 5.6399 IR Inten -- 0.5250 14.8729 63.0414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 -0.05 0.00 -0.01 -0.05 0.00 -0.02 2 6 0.03 -0.12 0.29 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.16 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.16 0.27 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.12 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.04 0.05 0.00 -0.01 -0.05 0.00 0.02 7 1 -0.03 -0.42 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.06 -0.16 -0.25 0.00 0.01 0.00 0.00 0.01 0.00 9 1 0.01 0.01 -0.07 0.69 0.04 0.10 0.68 0.04 0.09 10 1 -0.11 -0.04 -0.12 -0.04 -0.03 0.04 -0.08 -0.09 0.13 11 1 -0.03 -0.42 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 -0.16 0.25 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 0.01 0.01 0.07 -0.69 -0.04 0.10 0.68 0.04 -0.09 14 1 -0.11 -0.04 0.12 0.04 0.03 0.04 -0.08 -0.09 -0.13 31 32 33 B A B Frequencies -- 3075.6431 3075.9526 3166.0612 Red. masses -- 1.0923 1.0860 1.0837 Frc consts -- 6.0876 6.0540 6.4001 IR Inten -- 25.3803 41.9798 0.1908 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.03 -0.03 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 6 6 0.03 0.03 0.04 0.03 0.03 0.04 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.26 0.49 8 1 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 -0.43 0.00 9 1 -0.16 0.00 -0.03 0.05 0.00 0.02 0.00 0.00 0.00 10 1 -0.26 -0.36 0.52 0.26 0.37 -0.54 -0.01 -0.01 0.02 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.26 -0.49 12 1 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 -0.43 0.00 13 1 -0.16 0.00 0.03 -0.05 0.00 0.02 0.00 0.00 0.00 14 1 -0.26 -0.36 -0.52 -0.26 -0.37 -0.54 -0.01 -0.01 -0.02 34 35 36 A B A Frequencies -- 3173.1722 3187.6562 3196.9979 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4419 6.5642 6.6158 IR Inten -- 7.3751 58.2714 23.4929 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.02 0.03 0.00 -0.01 -0.04 -0.01 -0.02 -0.05 4 6 0.00 -0.02 0.03 0.00 -0.01 0.04 0.01 0.02 -0.05 5 6 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.19 -0.36 0.05 0.20 0.37 0.07 0.27 0.50 8 1 0.02 0.57 0.00 0.02 0.56 0.00 0.01 0.41 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.01 0.02 -0.03 0.01 0.01 -0.02 0.01 0.01 -0.02 11 1 0.05 0.19 -0.36 0.05 0.20 -0.37 -0.07 -0.27 0.50 12 1 -0.02 -0.57 0.00 0.02 0.56 0.00 -0.01 -0.41 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 1 -0.01 -0.02 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.04129 358.01145 674.95370 X 0.00000 -0.07916 0.99686 Y 0.00000 0.99686 0.07916 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24259 0.24193 0.12833 Rotational constants (GHZ): 5.05471 5.04102 2.67387 Zero-point vibrational energy 322408.1 (Joules/Mol) 77.05739 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.23 433.52 692.07 747.10 823.80 (Kelvin) 970.79 1100.99 1124.65 1235.56 1350.27 1397.53 1399.27 1423.27 1456.95 1515.93 1551.42 1701.44 1728.32 1745.90 1843.04 1970.94 1984.78 2041.05 2094.95 2156.92 2173.47 2387.68 2480.96 4287.53 4303.57 4425.16 4425.60 4555.25 4565.48 4586.32 4599.76 Zero-point correction= 0.122799 (Hartree/Particle) Thermal correction to Energy= 0.127977 Thermal correction to Enthalpy= 0.128921 Thermal correction to Gibbs Free Energy= 0.095196 Sum of electronic and zero-point Energies= -233.296118 Sum of electronic and thermal Energies= -233.290940 Sum of electronic and thermal Enthalpies= -233.289996 Sum of electronic and thermal Free Energies= -233.323721 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.307 19.963 70.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.582 Vibrational 78.529 14.002 7.344 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.671 1.410 Vibration 3 0.837 1.292 0.707 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.163339D-43 -43.786909 -100.823084 Total V=0 0.497144D+13 12.696482 29.234731 Vib (Bot) 0.110339D-55 -55.957270 -128.846375 Vib (Bot) 1 0.105807D+01 0.024513 0.056444 Vib (Bot) 2 0.630702D+00 -0.200176 -0.460922 Vib (Bot) 3 0.347394D+00 -0.459178 -1.057297 Vib (Bot) 4 0.311065D+00 -0.507148 -1.167752 Vib (Bot) 5 0.268115D+00 -0.571680 -1.316341 Vib (V=0) 0.335832D+01 0.526121 1.211439 Vib (V=0) 1 0.167026D+01 0.222784 0.512979 Vib (V=0) 2 0.130485D+01 0.115561 0.266089 Vib (V=0) 3 0.110884D+01 0.044868 0.103312 Vib (V=0) 4 0.108886D+01 0.036974 0.085136 Vib (V=0) 5 0.106735D+01 0.028307 0.065178 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.525728D+05 4.720761 10.869954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000215 0.000008690 -0.000001192 2 6 0.000009640 -0.000002313 -0.000000710 3 6 -0.000004696 0.000000552 0.000001830 4 6 -0.000004696 -0.000000552 -0.000001830 5 6 0.000009640 0.000002313 0.000000710 6 6 -0.000000215 -0.000008690 0.000001192 7 1 -0.000000476 0.000000823 -0.000000560 8 1 -0.000000287 0.000000499 -0.000002664 9 1 -0.000004106 -0.000000509 -0.000000421 10 1 0.000000139 0.000000456 -0.000001075 11 1 -0.000000476 -0.000000823 0.000000560 12 1 -0.000000287 -0.000000499 0.000002664 13 1 -0.000004106 0.000000509 0.000000421 14 1 0.000000139 -0.000000456 0.000001075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009640 RMS 0.000003301 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 --- 0.00238 0.00751 0.01771 0.01954 0.03455 Eigenvalues --- 0.03716 0.04808 0.05039 0.05304 0.05450 Eigenvalues --- 0.06018 0.07121 0.07913 0.08127 0.08616 Eigenvalues --- 0.11667 0.12895 0.13847 0.17646 0.18771 Eigenvalues --- 0.19457 0.21328 0.24018 0.35542 0.36236 Eigenvalues --- 0.55950 0.58137 0.68259 0.75637 0.82112 Eigenvalues --- 0.82279 0.83120 0.92849 0.96348 1.33853 Eigenvalues --- 1.43791 Angle between quadratic step and forces= 79.86 degrees. ClnCor: largest displacement from symmetrization is 2.82D-13 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 8.95D-16 for atom 8. TrRot= 0.000010 0.000000 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 -2.25881 0.00000 0.00000 -0.00001 0.00000 -2.25881 Y1 -1.38238 0.00001 0.00000 -0.00002 -0.00002 -1.38240 Z1 -0.45322 0.00000 0.00000 0.00008 0.00008 -0.45314 X2 0.21486 0.00001 0.00000 0.00004 0.00005 0.21491 Y2 -2.69296 0.00000 0.00000 -0.00002 -0.00002 -2.69297 Z2 0.12152 0.00000 0.00000 -0.00007 -0.00007 0.12145 X3 2.38147 0.00000 0.00000 0.00002 0.00003 2.38149 Y3 -1.37228 0.00000 0.00000 0.00000 0.00000 -1.37228 Z3 0.19678 0.00000 0.00000 -0.00004 -0.00004 0.19674 X4 2.38147 0.00000 0.00000 0.00002 0.00003 2.38149 Y4 1.37228 0.00000 0.00000 0.00000 0.00000 1.37228 Z4 -0.19678 0.00000 0.00000 0.00004 0.00004 -0.19674 X5 0.21486 0.00001 0.00000 0.00004 0.00005 0.21491 Y5 2.69296 0.00000 0.00000 0.00002 0.00002 2.69297 Z5 -0.12152 0.00000 0.00000 0.00007 0.00007 -0.12145 X6 -2.25881 0.00000 0.00000 -0.00001 0.00000 -2.25881 Y6 1.38238 -0.00001 0.00000 0.00002 0.00002 1.38240 Z6 0.45322 0.00000 0.00000 -0.00008 -0.00008 0.45314 X7 4.17807 0.00000 0.00000 0.00003 0.00004 4.17812 Y7 -2.31900 0.00000 0.00000 0.00001 0.00001 -2.31899 Z7 0.51506 0.00000 0.00000 -0.00011 -0.00011 0.51495 X8 0.21875 0.00000 0.00000 0.00005 0.00006 0.21882 Y8 -4.73610 0.00000 0.00000 -0.00003 -0.00003 -4.73613 Z8 0.34933 0.00000 0.00000 -0.00018 -0.00018 0.34914 X9 -2.57250 0.00000 0.00000 -0.00029 -0.00028 -2.57278 Y9 -1.44053 0.00000 0.00000 -0.00020 -0.00020 -1.44074 Z9 -2.51425 0.00000 0.00000 0.00013 0.00013 -2.51412 X10 -3.84942 0.00000 0.00000 0.00009 0.00010 -3.84932 Y10 -2.40404 0.00000 0.00000 0.00001 0.00001 -2.40403 Z10 0.39450 0.00000 0.00000 0.00032 0.00032 0.39481 X11 4.17807 0.00000 0.00000 0.00003 0.00004 4.17812 Y11 2.31900 0.00000 0.00000 -0.00001 -0.00001 2.31899 Z11 -0.51506 0.00000 0.00000 0.00011 0.00011 -0.51495 X12 0.21875 0.00000 0.00000 0.00005 0.00006 0.21882 Y12 4.73610 0.00000 0.00000 0.00003 0.00003 4.73613 Z12 -0.34933 0.00000 0.00000 0.00018 0.00018 -0.34914 X13 -2.57250 0.00000 0.00000 -0.00029 -0.00028 -2.57278 Y13 1.44053 0.00000 0.00000 0.00020 0.00020 1.44074 Z13 2.51425 0.00000 0.00000 -0.00013 -0.00013 2.51412 X14 -3.84942 0.00000 0.00000 0.00009 0.00010 -3.84932 Y14 2.40404 0.00000 0.00000 -0.00001 -0.00001 2.40403 Z14 -0.39450 0.00000 0.00000 -0.00032 -0.00032 -0.39481 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 10 10:42:54 2014.