Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69470/Gau-15649.inp -scrdir=/home/scan-user-1/run/69470/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 15650. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 20-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3646345.cx1b/rwf ----------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity ----------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C 0. 1.27747 -0.72067 C 0. 1.21978 0.67703 C 0. 0. 1.3749 C 0. -1.21978 0.67703 C 0. -1.27747 -0.72067 H 0. 2.28282 -1.15958 H 0. 2.14181 1.27098 H 0. 0. 2.46655 H 0. -2.14181 1.27098 H 0. -2.28282 -1.15958 H 0. 0. -2.75129 B 0. 0. -1.53277 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 0.000000 1.277469 -0.720666 2 6 0 0.000000 1.219784 0.677034 3 6 0 0.000000 0.000000 1.374895 4 6 0 0.000000 -1.219784 0.677034 5 6 0 0.000000 -1.277469 -0.720666 6 1 0 0.000000 2.282823 -1.159578 7 1 0 0.000000 2.141811 1.270981 8 1 0 0.000000 0.000000 2.466547 9 1 0 0.000000 -2.141811 1.270981 10 1 0 0.000000 -2.282823 -1.159578 11 1 0 0.000000 0.000000 -2.751285 12 5 0 0.000000 0.000000 -1.532772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398890 0.000000 3 C 2.454242 1.405305 0.000000 4 C 2.861789 2.439568 1.405305 0.000000 5 C 2.554938 2.861789 2.454242 1.398890 0.000000 6 H 1.096987 2.122073 3.410987 3.954921 3.587244 7 H 2.171116 1.096771 2.144330 3.413663 3.957036 8 H 3.433694 2.165694 1.091652 2.165694 3.433694 9 H 3.957036 3.413663 2.144330 1.096771 2.171116 10 H 3.587244 3.954921 3.410987 2.122073 1.096987 11 H 2.399029 3.638852 4.126180 3.638852 2.399029 12 B 1.513751 2.524107 2.907667 2.524107 1.513751 6 7 8 9 10 6 H 0.000000 7 H 2.434646 0.000000 8 H 4.284864 2.452903 0.000000 9 H 5.048267 4.283622 2.452903 0.000000 10 H 4.565646 5.048267 4.284864 2.434646 0.000000 11 H 2.782950 4.556970 5.217832 4.556970 2.782950 12 B 2.313127 3.528227 3.999319 3.528227 2.313127 11 12 11 H 0.000000 12 B 1.218513 0.000000 Stoichiometry C5H6B(1-) Framework group C2V[C2(HBCH),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.277469 -0.720666 2 6 0 0.000000 1.219784 0.677034 3 6 0 0.000000 0.000000 1.374895 4 6 0 0.000000 -1.219784 0.677034 5 6 0 0.000000 -1.277469 -0.720666 6 1 0 0.000000 2.282823 -1.159578 7 1 0 0.000000 2.141811 1.270981 8 1 0 0.000000 0.000000 2.466547 9 1 0 0.000000 -2.141811 1.270981 10 1 0 0.000000 -2.282823 -1.159578 11 1 0 0.000000 0.000000 -2.751285 12 5 0 0.000000 0.000000 -1.532772 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104530 5.3408150 2.7121540 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 38 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. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3732635499 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 52 12 18 38 NBsUse= 120 1.00D-06 NBFU= 52 12 18 38 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-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 (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B1) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) 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=27463255. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020529795 A.U. after 13 cycles Convg = 0.8056D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=27181593. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.70D-15 3.70D-09 XBig12= 1.12D+02 7.56D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.70D-15 3.70D-09 XBig12= 2.42D+01 1.83D+00. 27 vectors produced by pass 2 Test12= 7.70D-15 3.70D-09 XBig12= 2.14D-01 1.12D-01. 27 vectors produced by pass 3 Test12= 7.70D-15 3.70D-09 XBig12= 1.30D-03 7.81D-03. 27 vectors produced by pass 4 Test12= 7.70D-15 3.70D-09 XBig12= 3.81D-06 3.43D-04. 25 vectors produced by pass 5 Test12= 7.70D-15 3.70D-09 XBig12= 5.78D-09 2.00D-05. 6 vectors produced by pass 6 Test12= 7.70D-15 3.70D-09 XBig12= 5.62D-12 3.32D-07. 2 vectors produced by pass 7 Test12= 7.70D-15 3.70D-09 XBig12= 5.20D-15 9.91D-09. Inverted reduced A of dimension 168 with in-core refinement. Isotropic polarizability for W= 0.000000 65.47 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) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -9.98369 -9.98368 -9.97446 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36650 Alpha occ. eigenvalues -- -0.32174 -0.28940 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08388 -0.03493 Alpha occ. eigenvalues -- 0.01093 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26833 0.31515 0.33505 Alpha virt. eigenvalues -- 0.35290 0.35787 0.37027 0.41017 0.45214 Alpha virt. eigenvalues -- 0.48963 0.50936 0.51657 0.61205 0.61753 Alpha virt. eigenvalues -- 0.67918 0.69095 0.73828 0.76097 0.78817 Alpha virt. eigenvalues -- 0.80228 0.80421 0.81753 0.82602 0.83743 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93698 0.98932 1.00632 Alpha virt. eigenvalues -- 1.01162 1.03225 1.03475 1.05596 1.11342 Alpha virt. eigenvalues -- 1.13403 1.16343 1.18817 1.26624 1.28278 Alpha virt. eigenvalues -- 1.30655 1.39455 1.39743 1.40915 1.48842 Alpha virt. eigenvalues -- 1.55973 1.58331 1.61771 1.62215 1.63741 Alpha virt. eigenvalues -- 1.75572 1.84679 1.86780 2.00385 2.06996 Alpha virt. eigenvalues -- 2.07252 2.08976 2.11647 2.11754 2.15284 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28185 2.36371 2.45646 Alpha virt. eigenvalues -- 2.48158 2.50336 2.52033 2.52996 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66664 2.66837 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74820 2.77916 2.81005 Alpha virt. eigenvalues -- 2.88050 2.91968 2.93075 3.13357 3.19430 Alpha virt. eigenvalues -- 3.24210 3.31679 3.41436 3.42267 3.50918 Alpha virt. eigenvalues -- 3.62028 3.66262 3.86819 4.07536 4.38381 Alpha virt. eigenvalues -- 4.41717 4.61098 4.68170 4.95137 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.812407 0.574256 -0.037435 -0.031111 -0.011674 0.310596 2 C 0.574256 4.860672 0.528611 -0.039823 -0.031111 -0.043590 3 C -0.037435 0.528611 4.989897 0.528611 -0.037435 0.008782 4 C -0.031111 -0.039823 0.528611 4.860672 0.574256 0.000831 5 C -0.011674 -0.031111 -0.037435 0.574256 4.812407 0.003112 6 H 0.310596 -0.043590 0.008782 0.000831 0.003112 0.840844 7 H -0.052630 0.322528 -0.070240 0.007298 0.000211 -0.016094 8 H 0.006209 -0.054934 0.339877 -0.054934 0.006209 -0.000283 9 H 0.000211 0.007298 -0.070240 0.322528 -0.052630 0.000018 10 H 0.003112 0.000831 0.008782 -0.043590 0.310596 -0.000154 11 H -0.026246 0.001131 0.001585 0.001131 -0.026246 -0.002399 12 B 0.559847 -0.017502 -0.078069 -0.017502 0.559847 -0.060570 7 8 9 10 11 12 1 C -0.052630 0.006209 0.000211 0.003112 -0.026246 0.559847 2 C 0.322528 -0.054934 0.007298 0.000831 0.001131 -0.017502 3 C -0.070240 0.339877 -0.070240 0.008782 0.001585 -0.078069 4 C 0.007298 -0.054934 0.322528 -0.043590 0.001131 -0.017502 5 C 0.000211 0.006209 -0.052630 0.310596 -0.026246 0.559847 6 H -0.016094 -0.000283 0.000018 -0.000154 -0.002399 -0.060570 7 H 0.836211 -0.009965 -0.000270 0.000018 -0.000189 0.009115 8 H -0.009965 0.803978 -0.009965 -0.000283 0.000012 0.000678 9 H -0.000270 -0.009965 0.836211 -0.016094 -0.000189 0.009115 10 H 0.000018 -0.000283 -0.016094 0.840844 -0.002399 -0.060570 11 H -0.000189 0.000012 -0.000189 -0.002399 0.957601 0.320894 12 B 0.009115 0.000678 0.009115 -0.060570 0.320894 3.844718 Mulliken atomic charges: 1 1 C -0.107543 2 C -0.108368 3 C -0.112725 4 C -0.108368 5 C -0.107543 6 H -0.041093 7 H -0.025993 8 H -0.026597 9 H -0.025993 10 H -0.041093 11 H -0.224687 12 B -0.069999 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148635 2 C -0.134360 3 C -0.139323 4 C -0.134360 5 C -0.148635 12 B -0.294686 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 C -0.220996 2 C 0.134506 3 C -0.261016 4 C 0.134506 5 C -0.220996 6 H -0.093338 7 H -0.095487 8 H -0.073012 9 H -0.095487 10 H -0.093338 11 H -0.278431 12 B 0.163089 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.314334 2 C 0.039019 3 C -0.334028 4 C 0.039019 5 C -0.314334 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B -0.115342 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 498.8798 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8466 Tot= 2.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9732 YY= -43.8526 ZZ= -49.9630 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2897 YY= 1.4103 ZZ= -4.7001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 28.3823 XYY= 0.0000 XXY= 0.0000 XXZ= 2.6200 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6536 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -47.1656 YYYY= -364.7394 ZZZZ= -431.1157 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.9403 XXZZ= -73.2441 YYZZ= -124.8706 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.883732635499D+02 E-N=-8.921782220005D+02 KE= 2.169335887709D+02 Symmetry A1 KE= 1.339790932228D+02 Symmetry A2 KE= 2.150406756367D+00 Symmetry B1 KE= 3.751806574122D+00 Symmetry B2 KE= 7.705228221757D+01 Exact polarizability: 26.847 0.000 83.378 0.000 0.000 86.199 Approx polarizability: 40.292 0.000 136.511 0.000 0.000 142.510 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 --- -13.1151 0.0004 0.0009 0.0009 15.0343 18.1624 Low frequencies --- 371.3435 404.2381 565.2603 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 B2 Frequencies -- 371.3435 404.2374 565.2603 Red. masses -- 2.6887 3.2176 5.7650 Frc consts -- 0.2184 0.3098 1.0853 IR Inten -- 2.2993 0.0000 0.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.00 0.23 0.00 0.00 0.00 -0.22 0.21 2 6 0.08 0.00 0.00 -0.22 0.00 0.00 0.00 0.23 0.21 3 6 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 4 6 0.08 0.00 0.00 0.22 0.00 0.00 0.00 0.23 -0.21 5 6 0.14 0.00 0.00 -0.23 0.00 0.00 0.00 -0.22 -0.21 6 1 0.35 0.00 0.00 0.36 0.00 0.00 0.00 -0.34 -0.06 7 1 0.20 0.00 0.00 -0.52 0.00 0.00 0.00 0.31 0.08 8 1 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 9 1 0.20 0.00 0.00 0.52 0.00 0.00 0.00 0.31 -0.08 10 1 0.35 0.00 0.00 -0.36 0.00 0.00 0.00 -0.34 0.06 11 1 -0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 12 5 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 4 5 6 A1 B1 B1 Frequencies -- 568.4829 607.8026 710.6220 Red. masses -- 6.2901 1.4156 2.2958 Frc consts -- 1.1977 0.3081 0.6831 IR Inten -- 0.0891 11.3895 3.2549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.29 -0.01 0.10 0.00 0.00 -0.09 0.00 0.00 2 6 0.00 -0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 3 6 0.00 0.00 0.32 0.12 0.00 0.00 -0.14 0.00 0.00 4 6 0.00 0.20 0.03 -0.05 0.00 0.00 0.18 0.00 0.00 5 6 0.00 0.29 -0.01 0.10 0.00 0.00 -0.09 0.00 0.00 6 1 0.00 -0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 7 1 0.00 -0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 8 1 0.00 0.00 0.32 -0.27 0.00 0.00 -0.58 0.00 0.00 9 1 0.00 0.02 -0.24 -0.45 0.00 0.00 -0.08 0.00 0.00 10 1 0.00 0.18 0.21 -0.31 0.00 0.00 -0.50 0.00 0.00 11 1 0.00 0.00 -0.37 -0.54 0.00 0.00 -0.19 0.00 0.00 12 5 0.00 0.00 -0.39 -0.01 0.00 0.00 0.13 0.00 0.00 7 8 9 B1 A2 B1 Frequencies -- 757.2962 814.1740 873.3961 Red. masses -- 1.2409 1.2468 1.4374 Frc consts -- 0.4193 0.4869 0.6460 IR Inten -- 7.4029 0.0000 27.6646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 0.00 0.00 2 6 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 3 6 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 4 6 0.01 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 5 6 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 6 1 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 0.00 0.00 7 1 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 0.00 0.00 8 1 -0.82 0.00 0.00 0.00 0.00 0.00 0.20 0.00 0.00 9 1 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 0.00 0.00 10 1 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 0.00 0.00 11 1 0.36 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 12 5 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 10 11 12 A1 B2 A1 Frequencies -- 906.4163 917.4557 950.6772 Red. masses -- 3.5401 1.2941 6.0021 Frc consts -- 1.7137 0.6418 3.1961 IR Inten -- 0.1165 0.8663 0.3386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 -0.04 0.00 -0.06 0.00 0.00 0.13 -0.09 2 6 0.00 0.02 0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 3 6 0.00 0.00 0.13 0.00 0.03 0.00 0.00 0.00 0.22 4 6 0.00 -0.02 0.06 0.00 -0.04 0.06 0.00 0.31 -0.18 5 6 0.00 -0.25 -0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 6 1 0.00 0.43 0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 7 1 0.00 -0.04 0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 8 1 0.00 0.00 0.14 0.00 0.19 0.00 0.00 0.00 0.20 9 1 0.00 0.04 0.17 0.00 0.00 0.12 0.00 0.25 -0.26 10 1 0.00 -0.43 0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 11 1 0.00 0.00 -0.30 0.00 0.94 0.00 0.00 0.00 0.32 12 5 0.00 0.00 -0.28 0.00 0.10 0.00 0.00 0.00 0.32 13 14 15 A2 B1 A1 Frequencies -- 950.9845 960.1520 1012.2195 Red. masses -- 1.3068 1.1660 2.3534 Frc consts -- 0.6963 0.6333 1.4207 IR Inten -- 0.0000 1.8338 3.9257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 -0.05 0.00 0.00 0.00 0.02 -0.10 2 6 0.09 0.00 0.00 0.06 0.00 0.00 0.00 0.13 0.00 3 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.25 4 6 -0.09 0.00 0.00 0.06 0.00 0.00 0.00 -0.13 0.00 5 6 0.08 0.00 0.00 -0.05 0.00 0.00 0.00 -0.02 -0.10 6 1 0.45 0.00 0.00 0.38 0.00 0.00 0.00 -0.14 -0.48 7 1 -0.53 0.00 0.00 -0.53 0.00 0.00 0.00 0.31 -0.25 8 1 0.00 0.00 0.00 0.32 0.00 0.00 0.00 0.00 0.26 9 1 0.53 0.00 0.00 -0.53 0.00 0.00 0.00 -0.31 -0.25 10 1 -0.45 0.00 0.00 0.38 0.00 0.00 0.00 0.14 -0.48 11 1 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 0.05 12 5 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.05 16 17 18 B2 B2 A1 Frequencies -- 1084.7975 1175.1259 1179.7085 Red. masses -- 1.3622 1.0800 1.1585 Frc consts -- 0.9445 0.8787 0.9499 IR Inten -- 3.3294 0.9549 1.0071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.08 0.00 0.00 0.02 0.00 0.01 -0.04 2 6 0.00 -0.04 -0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 3 6 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 4 6 0.00 -0.04 0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 5 6 0.00 -0.04 -0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 6 1 0.00 0.15 0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 7 1 0.00 0.08 -0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 8 1 0.00 0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 9 1 0.00 0.08 0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 10 1 0.00 0.15 -0.52 0.00 -0.08 0.18 0.00 0.15 -0.42 11 1 0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 12 5 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 19 20 21 B2 B2 A1 Frequencies -- 1227.9161 1333.1544 1448.9955 Red. masses -- 2.3662 2.2976 1.9936 Frc consts -- 2.1021 2.4060 2.4662 IR Inten -- 1.3851 30.7190 9.0742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 2 6 0.00 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 3 6 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 4 6 0.00 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 5 6 0.00 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 6 1 0.00 0.24 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 7 1 0.00 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 8 1 0.00 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 9 1 0.00 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 10 1 0.00 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 11 1 0.00 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 12 5 0.00 -0.32 0.00 0.00 0.05 0.00 0.00 0.00 -0.10 22 23 24 B2 B2 A1 Frequencies -- 1463.0295 1564.4892 1591.8549 Red. masses -- 2.0566 4.1827 4.2860 Frc consts -- 2.5936 6.0319 6.3989 IR Inten -- 13.8458 7.1602 40.1139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 2 6 0.00 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 3 6 0.00 0.05 0.00 0.00 0.37 0.00 0.00 0.00 -0.17 4 6 0.00 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 5 6 0.00 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 6 1 0.00 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 7 1 0.00 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 8 1 0.00 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 9 1 0.00 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 10 1 0.00 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 11 1 0.00 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 12 5 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 25 26 27 A1 A1 B2 Frequencies -- 2446.8046 3028.3200 3030.3698 Red. masses -- 1.0948 1.0790 1.0825 Frc consts -- 3.8617 5.8298 5.8570 IR Inten -- 368.1844 108.7344 1.7445 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 2 6 0.00 0.00 0.00 0.00 0.04 0.02 0.00 -0.03 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 -0.03 0.02 5 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 6 1 0.00 0.02 -0.02 0.00 0.43 -0.19 0.00 -0.47 0.21 7 1 0.00 0.01 0.00 0.00 -0.44 -0.27 0.00 0.41 0.26 8 1 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.44 -0.27 0.00 0.41 -0.26 10 1 0.00 -0.02 -0.02 0.00 -0.43 -0.19 0.00 -0.47 -0.21 11 1 0.00 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 0.00 12 5 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 B2 A1 A1 Frequencies -- 3060.4760 3061.6048 3115.9646 Red. masses -- 1.0927 1.0884 1.0929 Frc consts -- 6.0304 6.0108 6.2517 IR Inten -- 378.0304 8.4411 113.4131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 2 6 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 -0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 4 6 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 0.02 -0.01 5 6 0.00 0.04 0.02 0.00 0.04 0.02 0.00 0.01 0.00 6 1 0.00 -0.44 0.20 0.00 0.48 -0.21 0.00 0.08 -0.04 7 1 0.00 -0.43 -0.28 0.00 0.35 0.23 0.00 0.20 0.12 8 1 0.00 0.01 0.00 0.00 0.00 -0.31 0.00 0.00 0.93 9 1 0.00 -0.43 0.28 0.00 -0.35 0.23 0.00 -0.20 0.12 10 1 0.00 -0.44 -0.20 0.00 -0.48 -0.21 0.00 -0.08 -0.04 11 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 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 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 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 327.51231 337.91494 665.42726 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26446 0.25632 0.13016 Rotational constants (GHZ): 5.51045 5.34082 2.71215 Zero-point vibrational energy 246329.8 (Joules/Mol) 58.87424 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.28 581.61 813.28 817.92 874.49 (Kelvin) 1022.43 1089.58 1171.41 1256.62 1304.13 1320.01 1367.81 1368.25 1381.44 1456.36 1560.78 1690.74 1697.34 1766.70 1918.11 2084.78 2104.97 2250.95 2290.32 3520.40 4357.07 4360.02 4403.34 4404.96 4483.17 Zero-point correction= 0.093822 (Hartree/Particle) Thermal correction to Energy= 0.098524 Thermal correction to Enthalpy= 0.099468 Thermal correction to Gibbs Free Energy= 0.066831 Sum of electronic and zero-point Energies= -218.926708 Sum of electronic and thermal Energies= -218.922006 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.953699 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.825 18.841 68.690 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 24.424 Vibrational 60.047 12.879 5.325 Vibration 1 0.743 1.531 1.074 Vibration 2 0.769 1.461 0.947 Vibration 3 0.921 1.106 0.513 Vibration 4 0.924 1.099 0.507 Vibration 5 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.181982D-30 -30.739971 -70.781399 Total V=0 0.260074D+13 12.415097 28.586816 Vib (Bot) 0.140922D-42 -42.851022 -98.668125 Vib (Bot) 1 0.489821D+00 -0.309962 -0.713715 Vib (Bot) 2 0.439548D+00 -0.356993 -0.822008 Vib (Bot) 3 0.273547D+00 -0.562968 -1.296282 Vib (Bot) 4 0.271136D+00 -0.566813 -1.305136 Vib (Bot) 5 0.243698D+00 -0.613148 -1.411826 Vib (V=0) 0.201393D+01 0.304045 0.700090 Vib (V=0) 1 0.119995D+01 0.079162 0.182277 Vib (V=0) 2 0.116573D+01 0.066600 0.153351 Vib (V=0) 3 0.106994D+01 0.029358 0.067600 Vib (V=0) 4 0.106878D+01 0.028890 0.066521 Vib (V=0) 5 0.105623D+01 0.023757 0.054703 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.485718D+05 4.686384 10.790798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000431534 0.000199271 2 6 0.000000000 -0.000434119 -0.000038638 3 6 0.000000000 0.000000000 0.000161707 4 6 0.000000000 0.000434119 -0.000038638 5 6 0.000000000 -0.000431534 0.000199271 6 1 0.000000000 -0.000124021 -0.000064372 7 1 0.000000000 0.000089676 -0.000039470 8 1 0.000000000 0.000000000 -0.000074234 9 1 0.000000000 -0.000089676 -0.000039470 10 1 0.000000000 0.000124021 -0.000064372 11 1 0.000000000 0.000000000 0.000024918 12 5 0.000000000 0.000000000 -0.000225974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434119 RMS 0.000164432 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 --- 0.01112 0.01510 0.02382 0.02975 0.03441 Eigenvalues --- 0.04729 0.05129 0.05614 0.05847 0.06298 Eigenvalues --- 0.06760 0.08438 0.09285 0.14857 0.15616 Eigenvalues --- 0.17161 0.17536 0.17890 0.24068 0.32171 Eigenvalues --- 0.35446 0.54240 0.56492 0.75564 0.76823 Eigenvalues --- 0.85732 0.98092 0.98598 1.12390 1.16694 Angle between quadratic step and forces= 50.79 degrees. ClnCor: largest displacement from symmetrization is 2.89D-12 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.49D-28 for atom 3. TrRot= 0.000000 0.000000 0.000161 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 2.41407 0.00043 0.00000 0.00041 0.00041 2.41448 Z1 -1.36186 0.00020 0.00000 0.00030 0.00046 -1.36140 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.30506 -0.00043 0.00000 -0.00067 -0.00067 2.30439 Z2 1.27941 -0.00004 0.00000 0.00009 0.00025 1.27966 X3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z3 2.59818 0.00016 0.00000 0.00073 0.00089 2.59906 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -2.30506 0.00043 0.00000 0.00067 0.00067 -2.30439 Z4 1.27941 -0.00004 0.00000 0.00009 0.00025 1.27966 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.41407 -0.00043 0.00000 -0.00041 -0.00041 -2.41448 Z5 -1.36186 0.00020 0.00000 0.00030 0.00046 -1.36140 X6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y6 4.31391 -0.00012 0.00000 -0.00046 -0.00046 4.31345 Z6 -2.19128 -0.00006 0.00000 -0.00088 -0.00072 -2.19201 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 4.04744 0.00009 0.00000 0.00028 0.00028 4.04771 Z7 2.40181 -0.00004 0.00000 -0.00092 -0.00076 2.40105 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 4.66110 -0.00007 0.00000 0.00043 0.00059 4.66169 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -4.04744 -0.00009 0.00000 -0.00028 -0.00028 -4.04771 Z9 2.40181 -0.00004 0.00000 -0.00092 -0.00076 2.40105 X10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y10 -4.31391 0.00012 0.00000 0.00046 0.00046 -4.31345 Z10 -2.19128 -0.00006 0.00000 -0.00088 -0.00072 -2.19201 X11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z11 -5.19918 0.00002 0.00000 -0.00007 0.00009 -5.19908 X12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z12 -2.89652 -0.00023 0.00000 -0.00019 -0.00003 -2.89655 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.000889 0.001800 YES RMS Displacement 0.000398 0.001200 YES Predicted change in Energy=-7.654683D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-15-3\Freq\RB3LYP\6-31G(d,p)\C5H6B1(1-)\SCAN-USER-1\20- Jan-2013\0\\# freq b3lyp/6-31g(d,p) geom=connectivity\\Title Card Requ ired\\-1,1\C,0.,1.277469,-0.720666\C,0.,1.219784,0.677034\C,0.,0.,1.37 4895\C,0.,-1.219784,0.677034\C,0.,-1.277469,-0.720666\H,0.,2.282823,-1 .159578\H,0.,2.141811,1.270981\H,0.,0.,2.466547\H,0.,-2.141811,1.27098 1\H,0.,-2.282823,-1.159578\H,0.,0.,-2.751285\B,0.,0.,-1.532772\\Versio n=EM64L-G09RevC.01\State=1-A1\HF=-219.0205298\RMSD=8.056e-09\RMSF=1.64 4e-04\ZeroPoint=0.0938221\Thermal=0.0985237\Dipole=0.,0.,1.1199522\Dip oleDeriv=-0.3110577,0.,0.,0.,0.0756553,-0.2599053,0.,0.1485196,-0.4275 866,-0.1648345,0.,0.,0.,0.2913572,-0.0047838,0.,-0.1791183,0.2769958,- 0.2329723,0.,0.,0.,-0.4431871,0.,0.,0.,-0.1068884,-0.1648345,0.,0.,0., 0.2913572,0.0047838,0.,0.1791184,0.2769958,-0.3110577,0.,0.,0.,0.07565 53,0.2599054,0.,-0.1485196,-0.4275866,0.0722017,0.,0.,0.,-0.3220636,0. 1651971,0.,0.1099317,-0.0301519,0.0708935,0.,0.,0.,-0.2383952,-0.17827 62,0.,-0.186749,-0.1189596,0.0885234,0.,0.,0.,0.007219,0.,0.,0.,-0.314 7781,0.0708935,0.,0.,0.,-0.2383952,0.1782762,0.,0.186749,-0.1189596,0. 0722017,0.,0.,0.,-0.3220636,-0.1651971,0.,-0.1099317,-0.0301519,-0.135 6223,0.,0.,0.,-0.1073079,0.,0.,0.,-0.5923618,-0.0543347,0.,0.,0.,-0.06 98314,0.,0.,0.,0.6134329\Polar=26.8469075,0.,83.3778599,0.,0.,86.19870 31\PG=C02V [C2(H1B1C1H1),SGV(C4H4)]\NImag=0\\0.10364303,0.,0.59506160, 0.,-0.03291640,0.60109300,-0.05378547,0.,0.,0.12951075,0.,-0.11337306, -0.02781833,0.,0.66612635,0.,0.03904264,-0.34097970,0.,0.00515395,0.66 893115,0.00884095,0.,0.,-0.05536524,0.,0.,0.10306982,0.,0.01780467,0.0 6894344,0.,-0.27194959,0.05814365,0.,0.65047340,0.,0.02362485,-0.03081 521,0.,0.11852893,-0.16242989,0.,0.,0.69448524,-0.00628741,0.,0.,0.007 55168,0.,0.,-0.05536524,0.,0.,0.12951075,0.,-0.01105463,-0.03098914,0. ,-0.06104475,0.02332190,0.,-0.27194959,-0.11852893,0.,0.66612635,0.,-0 .00802509,-0.03430919,0.,-0.02332190,0.04388716,0.,-0.05814365,-0.1624 2989,0.,-0.00515395,0.66893115,0.00423095,0.,0.,-0.00628741,0.,0.,0.00 884095,0.,0.,-0.05378547,0.,0.,0.10364303,0.,-0.02267641,-0.00512162,0 .,-0.01105463,0.00802509,0.,0.01780467,-0.02362486,0.,-0.11337306,-0.0 3904264,0.,0.59506160,0.,0.00512162,0.04590696,0.,0.03098914,-0.034309 19,0.,-0.06894344,-0.03081521,0.,0.02781833,-0.34097970,0.,0.03291640, 0.60109300,-0.02978409,0.,0.,-0.00040380,0.,0.,0.00715727,0.,0.,-0.000 38502,0.,0.,0.00640940,0.,0.,0.02282285,0.,-0.26808380,0.09446907,0.,- 0.00359011,-0.00341236,0.,0.00297067,0.00121692,0.,0.00020709,-0.00169 236,0.,-0.00408442,-0.00366755,0.,0.28183587,0.,0.08181464,-0.08870401 ,0.,0.03455780,-0.01250984,0.,-0.00159494,-0.00525636,0.,-0.00108106,- 0.00132474,0.,-0.00262752,-0.00063331,0.,-0.10311688,0.09792638,0.0056 2728,0.,0.,-0.03423702,0.,0.,0.00111180,0.,0.,0.00665006,0.,0.,-0.0006 8511,0.,0.,-0.00501530,0.,0.,0.02428277,0.,0.00161328,0.00091161,0.,-0 .23237329,-0.10752381,0.,-0.02133176,-0.02059470,0.,-0.00288171,0.0053 9072,0.,0.00062147,0.00050922,0.,0.00219488,-0.00039321,0.,0.25143153, 0.,-0.03074131,-0.01459949,0.,-0.10970568,-0.12850330,0.,0.01341270,0. 00950899,0.,0.00245461,-0.00033439,0.,0.00042994,-0.00051686,0.,0.0011 2853,0.00178362,0.,0.12195265,0.13647070,0.00498132,0.,0.,-0.00238482, 0.,0.,-0.02027495,0.,0.,-0.00238482,0.,0.,0.00498132,0.,0.,0.00154376, 0.,0.,-0.00356583,0.,0.,0.01983517,0.,-0.00422264,0.00046647,0.,0.0041 9773,0.02929545,0.,-0.05783782,0.,0.,0.00419773,-0.02929545,0.,-0.0042 2264,-0.00046647,0.,-0.00034416,0.00167980,0.,0.00109838,-0.00058406,0 .,0.05720410,0.,0.00392546,0.00103003,0.,-0.00547952,-0.01446365,0.,0. ,-0.31554169,0.,0.00547952,-0.01446365,0.,-0.00392546,0.00103003,0.,0. 00029556,-0.00114271,0.,0.00101892,0.00136271,0.,0.,0.34139145,-0.0006 8511,0.,0.,0.00665006,0.,0.,0.00111180,0.,0.,-0.03423702,0.,0.,0.00562 728,0.,0.,-0.00119193,0.,0.,0.00070487,0.,0.,-0.00356583,0.,0.,0.02428 277,0.,0.00062147,-0.00050922,0.,-0.00288171,-0.00539072,0.,-0.0213317 6,0.02059470,0.,-0.23237329,0.10752381,0.,0.00161328,-0.00091161,0.,-0 .00017220,0.00020296,0.,-0.00184365,0.00071159,0.,0.00109838,-0.001018 92,0.,0.25143153,0.,-0.00042994,-0.00051686,0.,-0.00245461,-0.00033439 ,0.,-0.01341270,0.00950899,0.,0.10970568,-0.12850330,0.,0.03074131,-0. 01459949,0.,0.00022248,0.00013127,0.,-0.00071159,0.00031503,0.,0.00058 406,0.00136271,0.,-0.12195265,0.13647070,0.00640940,0.,0.,-0.00038502, 0.,0.,0.00715727,0.,0.,-0.00040380,0.,0.,-0.02978409,0.,0.,-0.00102266 ,0.,0.,-0.00119193,0.,0.,0.00154376,0.,0.,-0.00501530,0.,0.,0.02282285 ,0.,-0.00408442,0.00366755,0.,0.00020709,0.00169236,0.,0.00297067,-0.0 0121692,0.,-0.00359011,0.00341236,0.,-0.26808380,-0.09446907,0.,-0.001 74553,-0.00102823,0.,-0.00017220,-0.00022248,0.,-0.00034416,-0.0002955 6,0.,0.00219488,-0.00112853,0.,0.28183587,0.,0.00262752,-0.00063331,0. ,0.00108106,-0.00132474,0.,0.00159494,-0.00525636,0.,-0.03455780,-0.01 250984,0.,-0.08181464,-0.08870401,0.,0.00102823,0.00059760,0.,-0.00020 296,0.00013127,0.,-0.00167980,-0.00114271,0.,0.00039321,0.00178362,0., 0.10311688,0.09792638,0.00460095,0.,0.,0.00502172,0.,0.,-0.00004197,0. ,0.,0.00502172,0.,0.,0.00460095,0.,0.,-0.00254625,0.,0.,-0.00019540,0. ,0.,-0.00083717,0.,0.,-0.00019540,0.,0.,-0.00254625,0.,0.,0.01903576,0 .,0.00421169,-0.02035567,0.,-0.00439370,0.00044232,0.,0.00126867,0.,0. ,-0.00439370,-0.00044232,0.,0.00421169,0.02035567,0.,0.00120016,0.0010 6442,0.,-0.00021530,-0.00150999,0.,0.00028417,0.,0.,-0.00021529,0.0015 0999,0.,0.00120016,-0.00106442,0.,0.03649528,0.,0.00299081,-0.01076895 ,0.,-0.00307233,0.00069896,0.,0.,0.00006810,0.,0.00307233,0.00069897,0 .,-0.00299081,-0.01076895,0.,-0.00134578,0.00044930,0.,-0.00030954,-0. 00122973,0.,0.,-0.00035726,0.,0.00030954,-0.00122974,0.,0.00134578,0.0 0044930,0.,0.,0.21076200,-0.04779179,0.,0.,0.00411458,0.,0.,-0.0062424 5,0.,0.,0.00411458,0.,0.,-0.04779179,0.,0.,0.00241578,0.,0.,0.00651381 ,0.,0.,0.00012809,0.,0.,0.00651381,0.,0.,0.00241578,0.,0.,-0.03191866, 0.,0.,0.10752828,0.,-0.19581775,-0.05074775,0.,0.03012969,-0.04879046, 0.,-0.04889221,0.,0.,0.03012969,0.04879046,0.,-0.19581775,0.05074775,0 .,-0.01038844,-0.00947778,0.,0.00185837,0.00267350,0.,-0.00110905,0.,0 .,0.00185837,-0.00267349,0.,-0.01038844,0.00947778,0.,-0.03965383,0.,0 .,0.43809134,0.,-0.08703480,-0.12670328,0.,-0.01845850,-0.01866257,0., 0.,-0.00102674,0.,0.01845850,-0.01866257,0.,0.08703480,-0.12670328,0., 0.01487413,0.00868280,0.,-0.00004729,-0.00438854,0.,0.,0.00093476,0.,0 .00004729,-0.00438855,0.,-0.01487413,0.00868280,0.,0.,-0.18877201,0.,0 .,0.47100717\\0.,-0.00043153,-0.00019927,0.,0.00043412,0.00003864,0.,0 .,-0.00016171,0.,-0.00043412,0.00003864,0.,0.00043153,-0.00019927,0.,0 .00012402,0.00006437,0.,-0.00008968,0.00003947,0.,0.,0.00007423,0.,0.0 0008968,0.00003947,0.,-0.00012402,0.00006437,0.,0.,-0.00002492,0.,0.,0 .00022597\\\@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 2 minutes 30.3 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 20 23:48:53 2013.