Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/48957/Gau-2782.inp -scrdir=/home/scan-user-1/run/48957/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 2783. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 11-Nov-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.287556.cx1b/rwf ----------------------------------------------------- # freq=readisotopes rb3lyp/6-31g(d) geom=connectivity ----------------------------------------------------- 1/10=4,30=1,38=1,57=2,88=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=-5,116=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=1,88=2/3; 99//99; ------------------------ Opt Freq QST2 boat retry ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20647 1.06994 0.17832 C 0. 1.38974 -0.41376 C -1.20647 1.06994 0.17832 C -1.20647 -1.06994 0.17832 C 0. -1.38974 -0.41376 C 1.20647 -1.06994 0.17832 H 2.12386 1.27595 -0.3406 H 0. 1.56681 -1.47546 H 0. -1.56681 -1.47546 H 1.28117 -1.0962 1.24969 H 2.12386 -1.27595 -0.3406 H 1.28117 1.0962 1.24969 H -2.12386 1.27595 -0.3406 H -1.28117 1.0962 1.24969 H -1.28117 -1.0962 1.24969 H -2.12386 -1.27595 -0.3406 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 1.206474 1.069936 0.178319 2 6 0 0.000000 1.389743 -0.413757 3 6 0 -1.206474 1.069936 0.178319 4 6 0 -1.206474 -1.069936 0.178319 5 6 0 0.000000 -1.389743 -0.413757 6 6 0 1.206474 -1.069936 0.178319 7 1 0 2.123859 1.275953 -0.340604 8 1 0 0.000000 1.566812 -1.475455 9 1 0 0.000000 -1.566812 -1.475455 10 1 0 1.281169 -1.096203 1.249691 11 1 0 2.123859 -1.275953 -0.340604 12 1 0 1.281169 1.096203 1.249691 13 1 0 -2.123859 1.275953 -0.340604 14 1 0 -1.281169 1.096203 1.249691 15 1 0 -1.281169 -1.096203 1.249691 16 1 0 -2.123859 -1.275953 -0.340604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381452 0.000000 3 C 2.412948 1.381452 0.000000 4 C 3.225116 2.802883 2.139872 0.000000 5 C 2.802883 2.779486 2.802883 1.381452 0.000000 6 C 2.139872 2.802883 3.225116 2.412948 1.381452 7 H 1.073927 2.128163 3.376809 4.106531 3.409115 8 H 2.106522 1.076362 2.106522 3.338111 3.141404 9 H 3.338111 3.141404 3.338111 2.106522 1.076362 10 H 2.417762 3.253979 3.468193 2.708670 2.120052 11 H 2.571784 3.409115 4.106531 3.376809 2.128163 12 H 1.074294 2.120052 2.708670 3.468193 3.253979 13 H 3.376809 2.128163 1.073927 2.571784 3.409115 14 H 2.708670 2.120052 1.074294 2.417762 3.253979 15 H 3.468193 3.253979 2.417762 1.074294 2.120052 16 H 4.106531 3.409115 2.571784 1.073927 2.128163 6 7 8 9 10 6 C 0.000000 7 H 2.571784 0.000000 8 H 3.338111 2.425544 0.000000 9 H 2.106522 3.725584 3.133624 0.000000 10 H 1.074294 2.977631 4.019884 3.047833 0.000000 11 H 1.073927 2.551906 3.725584 2.425544 1.808722 12 H 2.417762 1.808722 3.047833 4.019884 2.192406 13 H 4.106531 4.247718 2.425544 3.725584 4.444140 14 H 3.468193 3.762388 3.047833 4.019884 3.372272 15 H 2.708670 4.444140 4.019884 3.047833 2.562338 16 H 3.376809 4.955334 3.725584 2.425544 3.762388 11 12 13 14 15 11 H 0.000000 12 H 2.977631 0.000000 13 H 4.955334 3.762388 0.000000 14 H 4.444140 2.562338 1.808722 0.000000 15 H 3.762388 3.372272 2.977631 2.192406 0.000000 16 H 4.247718 4.444140 2.551906 2.977631 1.808722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206474 1.069936 0.178319 2 6 0 0.000000 1.389743 -0.413757 3 6 0 -1.206474 1.069936 0.178319 4 6 0 -1.206474 -1.069936 0.178319 5 6 0 0.000000 -1.389743 -0.413757 6 6 0 1.206474 -1.069936 0.178319 7 1 0 2.123859 1.275953 -0.340604 8 1 0 0.000000 1.566812 -1.475455 9 1 0 0.000000 -1.566812 -1.475455 10 1 0 1.281169 -1.096203 1.249691 11 1 0 2.123859 -1.275953 -0.340604 12 1 0 1.281169 1.096203 1.249691 13 1 0 -2.123859 1.275953 -0.340604 14 1 0 -1.281169 1.096203 1.249691 15 1 0 -1.281169 -1.096203 1.249691 16 1 0 -2.123859 -1.275953 -0.340604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5459761 3.7651722 2.3837840 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of A1 symmetry. There are 23 symmetry adapted basis functions of A2 symmetry. There are 23 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8329678971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state of the initial guess is 1-A1. 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=19757897. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540472294 A.U. after 12 cycles Convg = 0.2974D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=19463623. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.02D+02 7.57D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 3.04D+01 1.33D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.41D+00 2.22D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 1.31D-02 2.15D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 9.60D-05 1.54D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 3.92D-07 1.12D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 5.89D-10 3.88D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 9.74D-13 1.40D-07. 1 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 1.71D-15 7.46D-09. Inverted reduced A of dimension 122 with in-core refinement. Isotropic polarizability for W= 0.000000 67.11 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 (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A2) (A2) (A1) (B1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.17906 -10.17906 -10.17905 -10.17905 -10.16593 Alpha occ. eigenvalues -- -10.16590 -0.80359 -0.75959 -0.69100 -0.63895 Alpha occ. eigenvalues -- -0.56782 -0.52632 -0.48259 -0.45115 -0.43955 Alpha occ. eigenvalues -- -0.39942 -0.38166 -0.37375 -0.35305 -0.34426 Alpha occ. eigenvalues -- -0.33458 -0.23465 -0.20691 Alpha virt. eigenvalues -- 0.00095 0.02222 0.09749 0.11805 0.13194 Alpha virt. eigenvalues -- 0.14516 0.14698 0.17897 0.18952 0.19803 Alpha virt. eigenvalues -- 0.20296 0.23941 0.24198 0.26938 0.33062 Alpha virt. eigenvalues -- 0.36952 0.41465 0.48181 0.50547 0.54229 Alpha virt. eigenvalues -- 0.55708 0.55980 0.57929 0.61229 0.62066 Alpha virt. eigenvalues -- 0.64041 0.64996 0.67849 0.72214 0.74155 Alpha virt. eigenvalues -- 0.78731 0.80571 0.84657 0.86294 0.88311 Alpha virt. eigenvalues -- 0.88544 0.89228 0.90479 0.91755 0.93636 Alpha virt. eigenvalues -- 0.95235 0.96981 0.99358 1.02543 1.13158 Alpha virt. eigenvalues -- 1.15352 1.22133 1.24562 1.29282 1.42460 Alpha virt. eigenvalues -- 1.52188 1.55536 1.56360 1.63386 1.66414 Alpha virt. eigenvalues -- 1.73473 1.77624 1.82352 1.86825 1.91861 Alpha virt. eigenvalues -- 1.97184 2.03276 2.05886 2.07547 2.10070 Alpha virt. eigenvalues -- 2.10194 2.17888 2.19767 2.27051 2.27209 Alpha virt. eigenvalues -- 2.32445 2.33683 2.38859 2.52121 2.53118 Alpha virt. eigenvalues -- 2.59514 2.61009 2.77412 2.82972 2.87288 Alpha virt. eigenvalues -- 2.92562 4.14228 4.27744 4.31841 4.40361 Alpha virt. eigenvalues -- 4.43182 4.54734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096526 0.575905 -0.041928 -0.025131 -0.029083 0.108847 2 C 0.575905 4.718025 0.575905 -0.029083 -0.050092 -0.029083 3 C -0.041928 0.575905 5.096526 0.108847 -0.029083 -0.025131 4 C -0.025131 -0.029083 0.108847 5.096526 0.575905 -0.041928 5 C -0.029083 -0.050092 -0.029083 0.575905 4.718025 0.575905 6 C 0.108847 -0.029083 -0.025131 -0.041928 0.575905 5.096526 7 H 0.366588 -0.025942 0.005720 0.000257 0.000407 -0.008870 8 H -0.056230 0.380615 -0.056230 0.000435 -0.001403 0.000435 9 H 0.000435 -0.001403 0.000435 -0.056230 0.380615 -0.056230 10 H -0.014690 -0.001678 0.001409 -0.009735 -0.035287 0.372679 11 H -0.008870 0.000407 0.000257 0.005720 -0.025942 0.366588 12 H 0.372679 -0.035287 -0.009735 0.001409 -0.001678 -0.014690 13 H 0.005720 -0.025942 0.366588 -0.008870 0.000407 0.000257 14 H -0.009735 -0.035287 0.372679 -0.014690 -0.001678 0.001409 15 H 0.001409 -0.001678 -0.014690 0.372679 -0.035287 -0.009735 16 H 0.000257 0.000407 -0.008870 0.366588 -0.025942 0.005720 7 8 9 10 11 12 1 C 0.366588 -0.056230 0.000435 -0.014690 -0.008870 0.372679 2 C -0.025942 0.380615 -0.001403 -0.001678 0.000407 -0.035287 3 C 0.005720 -0.056230 0.000435 0.001409 0.000257 -0.009735 4 C 0.000257 0.000435 -0.056230 -0.009735 0.005720 0.001409 5 C 0.000407 -0.001403 0.380615 -0.035287 -0.025942 -0.001678 6 C -0.008870 0.000435 -0.056230 0.372679 0.366588 -0.014690 7 H 0.567280 -0.007531 0.000077 0.001114 -0.002167 -0.042031 8 H -0.007531 0.619737 -0.000457 -0.000072 0.000077 0.006188 9 H 0.000077 -0.000457 0.619737 0.006188 -0.007531 -0.000072 10 H 0.001114 -0.000072 0.006188 0.574895 -0.042031 -0.005137 11 H -0.002167 0.000077 -0.007531 -0.042031 0.567280 0.001114 12 H -0.042031 0.006188 -0.000072 -0.005137 0.001114 0.574895 13 H -0.000240 -0.007531 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006188 -0.000072 -0.000226 -0.000011 0.005327 15 H -0.000011 -0.000072 0.006188 0.005327 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007531 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005720 -0.009735 0.001409 0.000257 2 C -0.025942 -0.035287 -0.001678 0.000407 3 C 0.366588 0.372679 -0.014690 -0.008870 4 C -0.008870 -0.014690 0.372679 0.366588 5 C 0.000407 -0.001678 -0.035287 -0.025942 6 C 0.000257 0.001409 -0.009735 0.005720 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007531 0.006188 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006188 -0.007531 10 H -0.000011 -0.000226 0.005327 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005327 -0.000226 -0.000011 13 H 0.567280 -0.042031 0.001114 -0.002167 14 H -0.042031 0.574895 -0.005137 0.001114 15 H 0.001114 -0.005137 0.574895 -0.042031 16 H -0.002167 0.001114 -0.042031 0.567280 Mulliken atomic charges: 1 1 C -0.342699 2 C -0.015792 3 C -0.342699 4 C -0.342699 5 C -0.015792 6 C -0.342699 7 H 0.145403 8 H 0.115771 9 H 0.115771 10 H 0.147306 11 H 0.145403 12 H 0.147306 13 H 0.145403 14 H 0.147306 15 H 0.147306 16 H 0.145403 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049990 2 C 0.099979 3 C -0.049990 4 C -0.049990 5 C 0.099979 6 C -0.049990 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.077599 2 C -0.133771 3 C 0.077599 4 C 0.077599 5 C -0.133771 6 C 0.077599 7 H -0.004805 8 H 0.007405 9 H 0.007405 10 H -0.009611 11 H -0.004805 12 H -0.009611 13 H -0.004805 14 H -0.009611 15 H -0.009611 16 H -0.004805 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.063183 2 C -0.126367 3 C 0.063183 4 C 0.063183 5 C -0.126367 6 C 0.063183 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.5393 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5354 YY= -42.6494 ZZ= -35.4740 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3508 YY= -4.7632 ZZ= 2.4123 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.1667 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5995 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1617 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.0122 YYYY= -413.3321 ZZZZ= -93.7824 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -115.8696 XXZZ= -68.7240 YYZZ= -75.5281 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288329678971D+02 E-N=-1.000085541101D+03 KE= 2.325251732242D+02 Symmetry A1 KE= 7.476280629277D+01 Symmetry A2 KE= 3.991013676661D+01 Symmetry B1 KE= 4.140483788738D+01 Symmetry B2 KE= 7.644739227745D+01 Exact polarizability: 78.152 0.000 69.258 0.000 0.000 53.917 Approx polarizability: 133.398 0.000 117.743 0.000 0.000 79.732 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 --- -574.8373 -147.3550 -122.2307 -114.4866 -90.6431 0.0006 Low frequencies --- 0.0007 0.0011 286.0655 ****** 2 imaginary frequencies (negative Signs) ****** 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 B1 A2 A1 Frequencies -- -574.8369 -114.1363 286.0655 Red. masses -- 9.0212 2.0633 7.7165 Frc consts -- 1.7563 0.0158 0.3720 IR Inten -- 0.3092 0.0000 0.5256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.42 -0.02 -0.04 -0.01 0.15 0.01 0.38 0.02 2 6 0.06 0.00 0.00 0.04 0.00 0.00 0.00 0.10 -0.05 3 6 -0.03 -0.42 0.02 -0.04 0.01 -0.15 -0.01 0.38 0.02 4 6 -0.03 0.42 0.02 0.04 0.01 0.15 -0.01 -0.38 0.02 5 6 0.06 0.00 0.00 -0.04 0.00 0.00 0.00 -0.10 -0.05 6 6 -0.03 -0.42 -0.02 0.04 -0.01 -0.15 0.01 -0.38 0.02 7 1 0.02 0.13 -0.02 0.05 0.06 0.33 0.04 0.25 0.03 8 1 0.02 0.00 0.00 0.19 0.00 0.00 0.00 0.12 -0.05 9 1 0.02 0.00 0.00 -0.19 0.00 0.00 0.00 -0.12 -0.05 10 1 -0.04 0.22 -0.01 0.23 -0.12 -0.16 -0.06 -0.14 0.03 11 1 0.02 -0.13 -0.02 -0.05 0.06 -0.33 0.04 -0.25 0.03 12 1 -0.04 -0.22 -0.01 -0.23 -0.12 0.16 -0.06 0.14 0.03 13 1 0.02 -0.13 0.02 0.05 -0.06 -0.33 -0.04 0.25 0.03 14 1 -0.04 0.22 0.01 -0.23 0.12 -0.16 0.06 0.14 0.03 15 1 -0.04 -0.22 0.01 0.23 0.12 0.16 0.06 -0.14 0.03 16 1 0.02 0.13 0.02 -0.05 -0.06 0.33 -0.04 -0.25 0.03 4 5 6 B2 B2 A2 Frequencies -- 328.0136 338.4369 349.0945 Red. masses -- 1.6487 1.7912 4.5019 Frc consts -- 0.1045 0.1209 0.3232 IR Inten -- 0.0020 6.1235 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 0.03 0.05 -0.04 -0.08 0.16 0.21 0.04 2 6 0.00 -0.09 0.09 0.00 0.09 0.07 0.14 0.00 0.00 3 6 -0.06 0.05 0.03 -0.05 -0.04 -0.08 0.16 -0.21 -0.04 4 6 0.06 0.05 -0.03 0.05 -0.04 0.08 -0.16 -0.21 0.04 5 6 0.00 -0.09 -0.09 0.00 0.09 -0.07 -0.14 0.00 0.00 6 6 -0.06 0.05 -0.03 -0.05 -0.04 0.08 -0.16 0.21 -0.04 7 1 -0.04 -0.03 -0.19 -0.04 -0.02 -0.24 0.15 0.23 0.04 8 1 0.00 -0.41 0.04 0.00 0.36 0.12 0.17 0.00 0.00 9 1 0.00 -0.41 -0.04 0.00 0.36 -0.12 -0.17 0.00 0.00 10 1 -0.27 0.21 -0.01 -0.27 -0.14 0.10 -0.17 0.21 -0.04 11 1 0.04 -0.03 0.19 0.04 -0.02 0.24 -0.15 0.23 -0.04 12 1 0.27 0.21 0.01 0.27 -0.14 -0.10 0.17 0.21 0.04 13 1 0.04 -0.03 -0.19 0.04 -0.02 -0.24 0.15 -0.23 -0.04 14 1 -0.27 0.21 0.01 -0.27 -0.14 -0.10 0.17 -0.21 -0.04 15 1 0.27 0.21 -0.01 0.27 -0.14 0.10 -0.17 -0.21 0.04 16 1 -0.04 -0.03 0.19 -0.04 -0.02 0.24 -0.15 -0.23 0.04 7 8 9 A1 A1 A1 Frequencies -- 362.3379 390.7411 718.5670 Red. masses -- 1.8422 1.6102 1.6009 Frc consts -- 0.1425 0.1449 0.4870 IR Inten -- 0.0223 0.0535 0.0074 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.05 -0.07 -0.03 0.01 -0.04 0.00 0.01 2 6 0.00 0.12 0.11 0.00 0.11 -0.06 0.00 0.16 0.00 3 6 -0.05 -0.01 -0.05 0.07 -0.03 0.01 0.04 0.00 0.01 4 6 -0.05 0.01 -0.05 0.07 0.03 0.01 0.04 0.00 0.01 5 6 0.00 -0.12 0.11 0.00 -0.11 -0.06 0.00 -0.16 0.00 6 6 0.05 0.01 -0.05 -0.07 0.03 0.01 -0.04 0.00 0.01 7 1 -0.03 0.10 -0.16 0.04 0.06 0.24 -0.02 -0.39 -0.12 8 1 0.00 0.46 0.17 0.00 0.38 -0.02 0.00 -0.21 -0.06 9 1 0.00 -0.46 0.17 0.00 -0.38 -0.02 0.00 0.21 -0.06 10 1 0.23 0.14 -0.06 -0.29 0.14 0.03 0.07 -0.20 0.00 11 1 -0.03 -0.10 -0.16 0.04 -0.06 0.24 -0.02 0.39 -0.12 12 1 0.23 -0.14 -0.06 -0.29 -0.14 0.03 0.07 0.20 0.00 13 1 0.03 0.10 -0.16 -0.04 0.06 0.24 0.02 -0.39 -0.12 14 1 -0.23 -0.14 -0.06 0.29 -0.14 0.03 -0.07 0.20 0.00 15 1 -0.23 0.14 -0.06 0.29 0.14 0.03 -0.07 -0.20 0.00 16 1 0.03 -0.10 -0.16 -0.04 -0.06 0.24 0.02 0.39 -0.12 10 11 12 B2 B1 B1 Frequencies -- 731.9680 743.4915 807.3173 Red. masses -- 1.5786 1.0987 1.0777 Frc consts -- 0.4983 0.3578 0.4138 IR Inten -- 56.2876 2.1827 19.9038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 -0.01 0.02 0.04 -0.02 -0.01 -0.02 2 6 0.00 0.15 0.00 0.00 0.00 0.00 0.04 0.00 0.00 3 6 0.03 -0.03 0.01 -0.01 -0.02 -0.04 -0.02 0.01 0.02 4 6 -0.03 -0.03 -0.01 -0.01 0.02 -0.04 -0.02 -0.01 0.02 5 6 0.00 0.15 0.00 0.00 0.00 0.00 0.04 0.00 0.00 6 6 0.03 -0.03 -0.01 -0.01 -0.02 0.04 -0.02 0.01 -0.02 7 1 0.02 -0.40 -0.04 -0.07 -0.31 -0.20 0.07 -0.37 0.01 8 1 0.00 -0.36 -0.08 0.07 0.00 0.00 0.04 0.00 0.00 9 1 0.00 -0.36 0.08 0.07 0.00 0.00 0.04 0.00 0.00 10 1 -0.01 0.10 -0.01 0.20 -0.26 0.02 -0.08 0.32 -0.02 11 1 -0.02 -0.40 0.04 -0.07 0.31 -0.20 0.07 0.37 0.01 12 1 0.01 0.10 0.01 0.20 0.26 0.02 -0.08 -0.32 -0.02 13 1 -0.02 -0.40 -0.04 -0.07 0.31 0.20 0.07 0.37 -0.01 14 1 -0.01 0.10 0.01 0.20 -0.26 -0.02 -0.08 0.32 0.02 15 1 0.01 0.10 -0.01 0.20 0.26 -0.02 -0.08 -0.32 0.02 16 1 0.02 -0.40 0.04 -0.07 -0.31 0.20 0.07 -0.37 -0.01 13 14 15 A2 A2 A1 Frequencies -- 836.7547 924.2792 947.9893 Red. masses -- 1.2434 1.0388 1.2131 Frc consts -- 0.5129 0.5229 0.6423 IR Inten -- 0.0000 0.0000 2.1364 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.07 -0.01 -0.01 0.03 0.02 -0.03 -0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 0.01 3 6 -0.03 0.00 -0.07 -0.01 0.01 -0.03 -0.02 -0.03 -0.01 4 6 0.03 0.00 0.07 0.01 0.01 0.03 -0.02 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.01 6 6 0.03 0.00 -0.07 0.01 -0.01 -0.03 0.02 0.03 -0.01 7 1 -0.10 -0.28 -0.17 -0.16 0.23 -0.15 -0.03 0.36 0.06 8 1 0.15 0.00 0.00 0.21 0.00 0.00 0.00 -0.29 -0.06 9 1 -0.15 0.00 0.00 -0.21 0.00 0.00 0.00 0.29 -0.06 10 1 -0.19 0.27 -0.05 -0.26 -0.25 -0.01 -0.02 -0.26 0.00 11 1 0.10 -0.28 0.17 0.16 0.23 0.15 -0.03 -0.36 0.06 12 1 0.19 0.27 0.05 0.26 -0.25 0.01 -0.02 0.26 0.00 13 1 -0.10 0.28 0.17 -0.16 -0.23 0.15 0.03 0.36 0.06 14 1 0.19 -0.27 -0.05 0.26 0.25 -0.01 0.02 0.26 0.00 15 1 -0.19 -0.27 0.05 -0.26 0.25 0.01 0.02 -0.26 0.00 16 1 0.10 0.28 -0.17 0.16 -0.23 -0.15 0.03 -0.36 0.06 16 17 18 B1 B2 A2 Frequencies -- 960.3852 987.0237 993.3676 Red. masses -- 1.0659 1.3617 1.2281 Frc consts -- 0.5792 0.7816 0.7140 IR Inten -- 0.3441 1.2791 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.03 0.07 0.02 0.01 -0.07 0.00 2 6 0.00 0.00 0.00 0.00 -0.06 -0.03 0.02 0.00 0.00 3 6 -0.02 0.01 -0.03 -0.03 0.07 0.02 0.01 0.07 0.00 4 6 -0.02 -0.01 -0.03 0.03 0.07 -0.02 -0.01 0.07 0.00 5 6 0.00 0.00 0.00 0.00 -0.06 0.03 -0.02 0.00 0.00 6 6 -0.02 0.01 0.03 -0.03 0.07 -0.02 -0.01 -0.07 0.00 7 1 -0.16 0.16 -0.15 0.11 -0.39 0.00 -0.06 0.34 0.03 8 1 0.28 0.00 0.00 0.00 0.26 0.02 0.01 0.00 0.00 9 1 0.28 0.00 0.00 0.00 0.26 -0.02 -0.01 0.00 0.00 10 1 0.25 0.27 0.01 -0.02 -0.20 -0.02 0.01 0.35 0.00 11 1 -0.16 -0.16 -0.15 -0.11 -0.39 0.00 0.06 0.34 -0.03 12 1 0.25 -0.27 0.01 0.02 -0.20 0.02 -0.01 0.35 0.00 13 1 -0.16 -0.16 0.15 -0.11 -0.39 0.00 -0.06 -0.34 -0.03 14 1 0.25 0.27 -0.01 -0.02 -0.20 0.02 -0.01 -0.35 0.00 15 1 0.25 -0.27 -0.01 0.02 -0.20 -0.02 0.01 -0.35 0.00 16 1 -0.16 0.16 0.15 0.11 -0.39 0.00 0.06 -0.34 0.03 19 20 21 A1 B2 B2 Frequencies -- 1017.0797 1019.5107 1075.5182 Red. masses -- 1.2348 1.2508 1.5132 Frc consts -- 0.7526 0.7660 1.0313 IR Inten -- 0.1345 44.9122 1.1562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 0.06 0.02 -0.03 0.10 -0.04 -0.01 2 6 0.00 -0.05 -0.02 0.00 0.04 0.01 0.00 0.01 0.01 3 6 0.05 -0.01 0.02 -0.06 0.02 -0.03 -0.10 -0.04 -0.01 4 6 0.05 0.01 0.02 0.06 0.02 0.03 0.10 -0.04 0.01 5 6 0.00 0.05 -0.02 0.00 0.04 -0.01 0.00 0.01 -0.01 6 6 -0.05 0.01 0.02 -0.06 0.02 0.03 -0.10 -0.04 0.01 7 1 -0.17 0.06 -0.15 0.14 0.10 0.14 0.24 -0.05 0.21 8 1 0.00 0.41 0.06 0.00 -0.41 -0.07 0.00 0.16 0.03 9 1 0.00 -0.41 0.06 0.00 -0.41 0.07 0.00 0.16 -0.03 10 1 0.06 -0.31 0.01 0.04 -0.32 0.02 0.13 0.32 -0.01 11 1 -0.17 -0.06 -0.15 -0.14 0.10 -0.14 -0.24 -0.05 -0.21 12 1 0.06 0.31 0.01 -0.04 -0.32 -0.02 -0.13 0.32 0.01 13 1 0.17 0.06 -0.15 -0.14 0.10 0.14 -0.24 -0.05 0.21 14 1 -0.06 0.31 0.01 0.04 -0.32 -0.02 0.13 0.32 0.01 15 1 -0.06 -0.31 0.01 -0.04 -0.32 0.02 -0.13 0.32 -0.01 16 1 0.17 -0.06 -0.15 0.14 0.10 -0.14 0.24 -0.05 -0.21 22 23 24 A1 B1 B2 Frequencies -- 1077.2698 1291.7468 1301.0420 Red. masses -- 1.5376 1.2482 2.0988 Frc consts -- 1.0514 1.2271 2.0932 IR Inten -- 0.2104 0.1612 0.0176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.00 -0.03 -0.01 -0.05 -0.04 0.03 -0.08 2 6 0.00 0.01 0.03 0.06 0.00 0.00 0.00 -0.05 0.17 3 6 0.11 0.01 0.00 -0.03 0.01 0.05 0.04 0.03 -0.08 4 6 0.11 -0.01 0.00 -0.03 -0.01 0.05 -0.04 0.03 0.08 5 6 0.00 -0.01 0.03 0.06 0.00 0.00 0.00 -0.05 -0.17 6 6 -0.11 -0.01 0.00 -0.03 0.01 -0.05 0.04 0.03 0.08 7 1 -0.25 0.16 -0.17 -0.04 0.03 -0.04 -0.03 -0.11 -0.08 8 1 0.00 -0.28 -0.01 0.59 0.00 0.00 0.00 -0.06 0.18 9 1 0.00 0.28 -0.01 0.59 0.00 0.00 0.00 -0.06 -0.18 10 1 0.07 0.28 -0.02 -0.20 -0.16 -0.05 0.43 0.03 0.06 11 1 -0.25 -0.16 -0.17 -0.04 -0.03 -0.04 0.03 -0.11 0.08 12 1 0.07 -0.28 -0.02 -0.20 0.16 -0.05 -0.43 0.03 -0.06 13 1 0.25 0.16 -0.17 -0.04 -0.03 0.04 0.03 -0.11 -0.08 14 1 -0.07 -0.28 -0.02 -0.20 -0.16 0.05 0.43 0.03 -0.06 15 1 -0.07 0.28 -0.02 -0.20 0.16 0.05 -0.43 0.03 0.06 16 1 0.25 -0.16 -0.17 -0.04 0.03 0.04 -0.03 -0.11 0.08 25 26 27 A2 A1 B1 Frequencies -- 1302.8565 1306.8677 1441.2832 Red. masses -- 1.1913 2.0329 1.2656 Frc consts -- 1.1915 2.0457 1.5490 IR Inten -- 0.0000 0.9166 4.1054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 -0.03 0.02 -0.08 0.00 -0.01 0.02 2 6 0.03 0.00 0.00 0.00 -0.04 0.17 0.10 0.00 0.00 3 6 -0.03 -0.01 0.05 0.03 0.02 -0.08 0.00 0.01 -0.02 4 6 0.03 -0.01 -0.05 0.03 -0.02 -0.08 0.00 -0.01 -0.02 5 6 -0.03 0.00 0.00 0.00 0.04 0.17 0.10 0.00 0.00 6 6 0.03 0.01 0.05 -0.03 -0.02 -0.08 0.00 0.01 0.02 7 1 -0.01 -0.02 -0.03 0.00 -0.08 -0.03 -0.21 0.05 -0.30 8 1 0.64 0.00 0.00 0.00 -0.04 0.18 -0.31 0.00 0.00 9 1 -0.64 0.00 0.00 0.00 0.04 0.18 -0.31 0.00 0.00 10 1 0.18 0.04 0.05 -0.42 -0.14 -0.06 -0.24 0.02 0.03 11 1 0.01 -0.02 0.03 0.00 0.08 -0.03 -0.21 -0.05 -0.30 12 1 -0.18 0.04 -0.05 -0.42 0.14 -0.06 -0.24 -0.02 0.03 13 1 -0.01 0.02 0.03 0.00 -0.08 -0.03 -0.21 -0.05 0.30 14 1 -0.18 -0.04 0.05 0.42 0.14 -0.06 -0.24 0.02 -0.03 15 1 0.18 -0.04 -0.05 0.42 -0.14 -0.06 -0.24 -0.02 -0.03 16 1 0.01 0.02 -0.03 0.00 0.08 -0.03 -0.21 0.05 0.30 28 29 30 A2 B2 A1 Frequencies -- 1449.4300 1537.7176 1552.4753 Red. masses -- 1.1474 1.4315 1.3479 Frc consts -- 1.4202 1.9943 1.9141 IR Inten -- 0.0000 0.1756 5.5845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.08 -0.01 0.05 -0.07 0.01 -0.04 2 6 -0.07 0.00 0.00 0.00 0.03 -0.05 0.00 -0.02 0.04 3 6 -0.01 0.01 0.02 -0.08 -0.01 0.05 0.07 0.01 -0.04 4 6 0.01 0.01 -0.02 0.08 -0.01 -0.05 0.07 -0.01 -0.04 5 6 0.07 0.00 0.00 0.00 0.03 0.05 0.00 0.02 0.04 6 6 0.01 -0.01 0.02 -0.08 -0.01 -0.05 -0.07 -0.01 -0.04 7 1 0.19 -0.02 0.32 -0.15 0.03 -0.34 0.15 -0.01 0.34 8 1 0.18 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.05 9 1 -0.18 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.05 10 1 -0.30 0.05 0.03 0.30 -0.05 -0.07 0.31 -0.08 -0.07 11 1 -0.19 -0.02 -0.32 0.15 0.03 0.34 0.15 0.01 0.34 12 1 0.30 0.05 -0.03 -0.30 -0.05 0.07 0.31 0.08 -0.07 13 1 0.19 0.02 -0.32 0.15 0.03 -0.34 -0.15 -0.01 0.34 14 1 0.30 -0.05 0.03 0.30 -0.05 0.07 -0.31 0.08 -0.07 15 1 -0.30 -0.05 -0.03 -0.30 -0.05 -0.07 -0.31 -0.08 -0.07 16 1 -0.19 0.02 0.32 -0.15 0.03 0.34 -0.15 0.01 0.34 31 32 33 B1 A2 A2 Frequencies -- 1592.4986 1673.8314 3273.9169 Red. masses -- 2.3667 4.5752 1.0498 Frc consts -- 3.5363 7.5524 6.6297 IR Inten -- 0.1201 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.04 0.16 -0.03 0.05 0.03 0.00 0.02 2 6 0.19 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 0.02 0.04 0.16 0.03 -0.05 0.03 0.00 -0.02 4 6 -0.11 -0.02 0.04 -0.16 0.03 0.05 -0.03 0.00 0.02 5 6 0.19 0.00 0.00 0.32 0.00 0.00 0.00 0.00 0.00 6 6 -0.11 0.02 -0.04 -0.16 -0.03 -0.05 -0.03 0.00 -0.02 7 1 0.02 0.07 0.24 0.05 -0.01 -0.18 -0.26 -0.05 0.16 8 1 -0.28 0.00 0.00 0.33 0.00 0.00 0.00 0.00 0.00 9 1 -0.28 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 10 1 0.32 -0.11 -0.07 0.26 -0.02 -0.10 0.02 0.00 0.39 11 1 0.02 -0.07 0.24 -0.05 -0.01 0.18 0.26 -0.05 -0.16 12 1 0.32 0.11 -0.07 -0.26 -0.02 0.10 -0.02 0.00 -0.39 13 1 0.02 -0.07 -0.24 0.05 0.01 0.18 -0.26 0.05 -0.16 14 1 0.32 -0.11 0.07 -0.26 0.02 -0.10 -0.02 0.00 0.39 15 1 0.32 0.11 0.07 0.26 0.02 0.10 0.02 0.00 -0.39 16 1 0.02 0.07 -0.24 -0.05 0.01 -0.18 0.26 0.05 0.16 34 35 36 B2 A1 B2 Frequencies -- 3275.7868 3284.2250 3284.4884 Red. masses -- 1.0498 1.0639 1.0789 Frc consts -- 6.6371 6.7608 6.8574 IR Inten -- 1.5945 36.4674 14.7139 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.02 2 6 0.00 0.00 0.02 0.00 0.01 -0.05 0.00 0.01 -0.05 3 6 -0.02 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 0.02 4 6 0.02 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.02 5 6 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 0.01 0.05 6 6 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.02 7 1 -0.26 -0.06 0.16 0.20 0.04 -0.12 -0.05 -0.01 0.03 8 1 0.00 0.04 -0.26 0.00 -0.09 0.56 0.00 -0.11 0.63 9 1 0.00 0.04 0.26 0.00 0.09 0.56 0.00 -0.11 -0.63 10 1 0.02 0.00 0.34 0.01 0.00 0.17 0.01 0.00 0.20 11 1 0.26 -0.06 -0.16 0.20 -0.04 -0.12 0.05 -0.01 -0.03 12 1 -0.02 0.00 -0.34 0.01 0.00 0.17 -0.01 0.00 -0.20 13 1 0.26 -0.06 0.16 -0.20 0.04 -0.12 0.05 -0.01 0.03 14 1 0.02 0.00 -0.34 -0.01 0.00 0.17 0.01 0.00 -0.20 15 1 -0.02 0.00 0.34 -0.01 0.00 0.17 -0.01 0.00 0.20 16 1 -0.26 -0.06 -0.16 -0.20 -0.04 -0.12 -0.05 -0.01 -0.03 37 38 39 B1 A1 A2 Frequencies -- 3284.7719 3292.0835 3359.0651 Red. masses -- 1.0471 1.0636 1.1069 Frc consts -- 6.6564 6.7914 7.3586 IR Inten -- 29.1560 0.0601 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 0.02 0.00 0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 3 6 0.03 -0.01 -0.02 -0.02 0.00 0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.02 -0.02 0.00 0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 6 6 0.03 -0.01 0.02 0.02 0.00 0.02 0.03 -0.01 -0.04 7 1 -0.28 -0.06 0.17 -0.21 -0.04 0.12 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 -0.07 0.38 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.07 0.38 0.00 0.00 0.00 10 1 -0.02 0.00 -0.37 -0.02 0.00 -0.33 0.02 0.00 0.30 11 1 -0.28 0.06 0.17 -0.21 0.04 0.12 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.37 -0.02 0.00 -0.33 -0.02 0.00 -0.30 13 1 -0.28 0.06 -0.17 0.21 -0.04 0.12 0.34 -0.07 0.19 14 1 -0.02 0.00 0.37 0.02 0.00 -0.33 -0.02 0.00 0.30 15 1 -0.02 0.00 0.37 0.02 0.00 -0.33 0.02 0.00 -0.30 16 1 -0.28 -0.06 -0.17 0.21 0.04 0.12 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3360.3585 3371.2622 3375.0438 Red. masses -- 1.1059 1.1054 1.1051 Frc consts -- 7.3574 7.4022 7.4164 IR Inten -- 1.2082 15.3767 44.4888 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.04 0.02 0.01 -0.04 -0.02 0.00 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 0.01 -0.04 0.02 -0.01 0.04 0.02 0.00 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.00 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 0.04 0.02 -0.01 -0.04 -0.02 0.00 0.04 7 1 -0.33 -0.07 0.19 -0.32 -0.07 0.18 0.31 0.07 -0.17 8 1 0.00 -0.02 0.12 0.00 0.00 0.00 0.00 0.02 -0.11 9 1 0.00 -0.02 -0.12 0.00 0.00 0.00 0.00 -0.02 -0.11 10 1 -0.02 0.00 -0.30 0.02 0.00 0.33 -0.03 0.00 -0.33 11 1 0.33 -0.07 -0.19 -0.32 0.07 0.18 0.31 -0.07 -0.17 12 1 0.02 0.00 0.30 0.02 0.00 0.33 -0.03 0.00 -0.33 13 1 0.33 -0.07 0.19 -0.32 0.07 -0.18 -0.31 0.07 -0.17 14 1 -0.02 0.00 0.30 0.02 0.00 -0.33 0.03 0.00 -0.33 15 1 0.02 0.00 -0.30 0.02 0.00 -0.33 0.03 0.00 -0.33 16 1 -0.33 -0.07 -0.19 -0.32 -0.07 -0.18 -0.31 -0.07 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 0.000 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 1.00000 Atom 8 has atomic number 1 and mass 1.00000 Atom 9 has atomic number 1 and mass 1.00000 Atom 10 has atomic number 1 and mass 1.00000 Atom 11 has atomic number 1 and mass 1.00000 Atom 12 has atomic number 1 and mass 1.00000 Atom 13 has atomic number 1 and mass 1.00000 Atom 14 has atomic number 1 and mass 1.00000 Atom 15 has atomic number 1 and mass 1.00000 Atom 16 has atomic number 1 and mass 1.00000 Molecular mass: 82.00000 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 396.99751 479.32501 757.09092 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21817 0.18070 0.11440 Rotational constants (GHZ): 4.54598 3.76517 2.38378 2 imaginary frequencies ignored. Zero-point vibrational energy 373868.7 (Joules/Mol) 89.35676 (Kcal/Mol) Vibrational temperatures: 411.58 471.94 486.93 502.27 521.32 (Kelvin) 562.19 1033.86 1053.14 1069.72 1161.55 1203.90 1329.83 1363.94 1381.78 1420.11 1429.23 1463.35 1466.85 1547.43 1549.95 1858.53 1871.91 1874.52 1880.29 2073.68 2085.40 2212.43 2233.66 2291.25 2408.27 4710.43 4713.12 4725.26 4725.64 4726.05 4736.57 4832.94 4834.80 4850.49 4855.93 Zero-point correction= 0.142399 (Hartree/Particle) Thermal correction to Energy= 0.142399 Thermal correction to Enthalpy= 0.142399 Thermal correction to Gibbs Free Energy= 0.142399 Sum of electronic and zero-point Energies= -234.398073 Sum of electronic and thermal Energies= -234.398073 Sum of electronic and thermal Enthalpies= -234.398073 Sum of electronic and thermal Free Energies= -234.398073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.357 5.962 -54.283 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -34.936 Rotational 0.000 2.981 -19.347 Vibrational 89.357 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -13.600464 -31.316225 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190147D-08 -8.720911 -20.080640 Rotational 0.131961D-04 -4.879553 -11.235586 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002055978 -0.002440674 -0.001098965 2 6 0.000000000 0.009515009 0.002197654 3 6 -0.002055978 -0.002440674 -0.001098965 4 6 -0.002055978 0.002440674 -0.001098965 5 6 0.000000000 -0.009515009 0.002197654 6 6 0.002055978 0.002440674 -0.001098965 7 1 0.008257809 0.002879059 -0.003788953 8 1 0.000000000 0.001045675 -0.010239655 9 1 0.000000000 -0.001045675 -0.010239655 10 1 0.001056746 -0.000742389 0.008908918 11 1 0.008257809 -0.002879059 -0.003788953 12 1 0.001056746 0.000742389 0.008908918 13 1 -0.008257809 0.002879059 -0.003788953 14 1 -0.001056746 0.000742389 0.008908918 15 1 -0.001056746 -0.000742389 0.008908918 16 1 -0.008257809 -0.002879059 -0.003788953 ------------------------------------------------------------------- Cartesian Forces: Max 0.010239655 RMS 0.004864149 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 --- -0.13821 -0.00103 0.00686 0.00791 0.00922 Eigenvalues --- 0.00948 0.01764 0.01856 0.02454 0.02767 Eigenvalues --- 0.03112 0.03383 0.03409 0.04325 0.04750 Eigenvalues --- 0.06389 0.06455 0.07667 0.07743 0.08261 Eigenvalues --- 0.08682 0.12244 0.14094 0.15667 0.16180 Eigenvalues --- 0.16333 0.20222 0.20353 0.30051 0.31773 Eigenvalues --- 0.45032 0.52065 0.66332 0.68282 0.85790 Eigenvalues --- 0.97419 0.99499 0.99752 1.14455 1.19163 Eigenvalues --- 1.20384 1.33743 Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector: Y3 Y6 Y1 Y4 X2 1 -0.48968 -0.48968 0.48968 0.48968 0.06374 X5 Y12 Y15 Y10 Y14 1 0.06374 -0.05963 -0.05963 0.05963 0.05963 Eigenvalue 2 is -1.03D-03 should be greater than 0.000000 Eigenvector: Z16 Z7 Z11 Z13 X15 1 0.32846 0.32846 -0.32846 -0.32846 0.22650 X12 X10 X14 X8 X9 1 -0.22650 0.22650 -0.22650 0.18899 -0.18899 Quadratic step=3.066D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.963D-04. Angle between NR and scaled steps= 0.73 degrees. Angle between quadratic step and forces= 60.12 degrees. ClnCor: largest displacement from symmetrization is 3.17D-09 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.23D-32 for atom 2. TrRot= 0.000000 0.000000 -0.000447 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.27991 0.00206 0.00000 0.02518 0.02518 2.30509 Y1 2.02189 -0.00244 0.00000 0.05062 0.05062 2.07251 Z1 0.33697 -0.00110 0.00000 -0.00390 -0.00435 0.33263 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.62623 0.00952 0.00000 0.06772 0.06772 2.69396 Z2 -0.78189 0.00220 0.00000 0.00534 0.00489 -0.77700 X3 -2.27991 -0.00206 0.00000 -0.02518 -0.02518 -2.30509 Y3 2.02189 -0.00244 0.00000 0.05062 0.05062 2.07251 Z3 0.33697 -0.00110 0.00000 -0.00390 -0.00435 0.33263 X4 -2.27991 -0.00206 0.00000 -0.02518 -0.02518 -2.30509 Y4 -2.02189 0.00244 0.00000 -0.05062 -0.05062 -2.07251 Z4 0.33697 -0.00110 0.00000 -0.00390 -0.00435 0.33263 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.62623 -0.00952 0.00000 -0.06772 -0.06772 -2.69396 Z5 -0.78189 0.00220 0.00000 0.00534 0.00489 -0.77700 X6 2.27991 0.00206 0.00000 0.02518 0.02518 2.30509 Y6 -2.02189 0.00244 0.00000 -0.05062 -0.05062 -2.07251 Z6 0.33697 -0.00110 0.00000 -0.00390 -0.00435 0.33263 X7 4.01351 0.00826 0.00000 0.04172 0.04172 4.05523 Y7 2.41120 0.00288 0.00000 0.09298 0.09298 2.50419 Z7 -0.64365 -0.00379 0.00000 -0.00723 -0.00768 -0.65133 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 2.96085 0.00105 0.00000 0.09356 0.09356 3.05441 Z8 -2.78821 -0.01024 0.00000 -0.01754 -0.01798 -2.80619 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.96085 -0.00105 0.00000 -0.09356 -0.09356 -3.05441 Z9 -2.78821 -0.01024 0.00000 -0.01754 -0.01798 -2.80619 X10 2.42106 0.00106 0.00000 0.03676 0.03676 2.45782 Y10 -2.07152 -0.00074 0.00000 -0.01981 -0.01981 -2.09134 Z10 2.36157 0.00891 0.00000 0.01902 0.01858 2.38015 X11 4.01351 0.00826 0.00000 0.04172 0.04172 4.05523 Y11 -2.41120 -0.00288 0.00000 -0.09298 -0.09298 -2.50419 Z11 -0.64365 -0.00379 0.00000 -0.00723 -0.00768 -0.65133 X12 2.42106 0.00106 0.00000 0.03676 0.03676 2.45782 Y12 2.07152 0.00074 0.00000 0.01981 0.01981 2.09134 Z12 2.36157 0.00891 0.00000 0.01902 0.01858 2.38015 X13 -4.01351 -0.00826 0.00000 -0.04172 -0.04172 -4.05523 Y13 2.41120 0.00288 0.00000 0.09298 0.09298 2.50419 Z13 -0.64365 -0.00379 0.00000 -0.00723 -0.00768 -0.65133 X14 -2.42106 -0.00106 0.00000 -0.03676 -0.03676 -2.45782 Y14 2.07152 0.00074 0.00000 0.01981 0.01981 2.09134 Z14 2.36157 0.00891 0.00000 0.01902 0.01858 2.38015 X15 -2.42106 -0.00106 0.00000 -0.03676 -0.03676 -2.45782 Y15 -2.07152 -0.00074 0.00000 -0.01981 -0.01981 -2.09134 Z15 2.36157 0.00891 0.00000 0.01902 0.01858 2.38015 X16 -4.01351 -0.00826 0.00000 -0.04172 -0.04172 -4.05523 Y16 -2.41120 -0.00288 0.00000 -0.09298 -0.09298 -2.50419 Z16 -0.64365 -0.00379 0.00000 -0.00723 -0.00768 -0.65133 Item Value Threshold Converged? 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 2 minutes 6.6 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 11 12:06:11 2011.