Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73933/Gau-8521.inp -scrdir=/home/scan-user-1/run/73933/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8522. 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 7-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3973278.cx1b/rwf --------------------------------- # freq hf/3-21g 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=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ------------------------------ 1,5-hexadiene gauche frequency ------------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.19436 -0.99301 -2.17337 H 0.3046 -1.83545 -2.61312 H -1.24504 -0.90092 -2.37876 C 0.44452 -0.12343 -1.42043 H 1.49721 -0.25197 -1.24112 C -0.19436 1.09052 -0.78814 H 0.32597 1.97717 -1.13603 H -1.21751 1.16667 -1.13537 C -0.19436 1.09052 0.78814 H -1.21751 1.16667 1.13537 H 0.32597 1.97717 1.13603 C 0.44452 -0.12343 1.42043 H 1.49721 -0.25197 1.24112 C -0.19436 -0.99301 2.17337 H -1.24504 -0.90092 2.37876 H 0.3046 -1.83545 2.61312 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 -0.194360 -0.993008 -2.173371 2 1 0 0.304603 -1.835452 -2.613117 3 1 0 -1.245044 -0.900924 -2.378763 4 6 0 0.444516 -0.123427 -1.420427 5 1 0 1.497209 -0.251970 -1.241123 6 6 0 -0.194360 1.090520 -0.788135 7 1 0 0.325969 1.977169 -1.136030 8 1 0 -1.217512 1.166669 -1.135367 9 6 0 -0.194360 1.090520 0.788135 10 1 0 -1.217512 1.166669 1.135367 11 1 0 0.325969 1.977169 1.136030 12 6 0 0.444516 -0.123427 1.420427 13 1 0 1.497209 -0.251970 1.241123 14 6 0 -0.194360 -0.993008 2.173371 15 1 0 -1.245044 -0.900924 2.378763 16 1 0 0.304603 -1.835452 2.613117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073337 0.000000 3 H 1.074524 1.824738 0.000000 4 C 1.315773 2.091199 2.092253 0.000000 5 H 2.068727 2.410828 3.038967 1.075563 0.000000 6 C 2.501993 3.484370 2.756789 1.510504 2.206555 7 H 3.188851 4.088804 3.506549 2.123073 2.520299 8 H 2.605474 3.676045 2.412827 2.123192 3.064870 9 C 3.620995 4.514287 3.885747 2.599918 2.963372 10 H 4.081518 5.037926 4.077353 3.310403 3.876848 11 H 4.477145 5.347208 4.806794 3.310896 3.462906 12 C 3.752295 4.384071 4.230007 2.840854 2.865054 13 H 3.881921 4.334154 4.587447 2.865054 2.482246 14 C 4.346742 4.885606 4.672723 3.752295 3.881921 15 H 4.672723 5.309766 4.757526 4.230007 4.587447 16 H 4.885606 5.226234 5.309766 4.384071 4.334154 6 7 8 9 10 6 C 0.000000 7 H 1.085320 0.000000 8 H 1.083148 1.743343 0.000000 9 C 1.576270 2.181582 2.180023 0.000000 10 H 2.180023 2.863300 2.270734 1.083148 0.000000 11 H 2.181582 2.272060 2.863300 1.085320 1.743343 12 C 2.599918 3.310896 3.310403 1.510504 2.123192 13 H 2.963372 3.462906 3.876848 2.206555 3.064870 14 C 3.620995 4.477145 4.081518 2.501993 2.605474 15 H 3.885747 4.806794 4.077353 2.756789 2.412827 16 H 4.514287 5.347208 5.037926 3.484370 3.676045 11 12 13 14 15 11 H 0.000000 12 C 2.123073 0.000000 13 H 2.520299 1.075563 0.000000 14 C 3.188851 1.315773 2.068727 0.000000 15 H 3.506549 2.092253 3.038967 1.074524 0.000000 16 H 4.088804 2.091199 2.410828 1.073337 1.824738 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194360 -0.993008 2.173371 2 1 0 -0.304603 -1.835452 2.613117 3 1 0 1.245044 -0.900924 2.378763 4 6 0 -0.444516 -0.123427 1.420427 5 1 0 -1.497209 -0.251970 1.241123 6 6 0 0.194360 1.090520 0.788135 7 1 0 -0.325969 1.977169 1.136030 8 1 0 1.217512 1.166669 1.135367 9 6 0 0.194360 1.090520 -0.788135 10 1 0 1.217512 1.166669 -1.135367 11 1 0 -0.325969 1.977169 -1.136030 12 6 0 -0.444516 -0.123427 -1.420427 13 1 0 -1.497209 -0.251970 -1.241123 14 6 0 0.194360 -0.993008 -2.173371 15 1 0 1.245044 -0.900924 -2.378763 16 1 0 -0.304603 -1.835452 -2.613117 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6573561 2.2205675 1.7916182 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6200237980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") The electronic state of the initial guess is 1-A'. 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=4687580. SCF Done: E(RHF) = -231.683025405 A.U. after 11 cycles Convg = 0.5654D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652591. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.60D+01 1.93D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 7.35D-01 1.82D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.20D-01 1.53D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.78D-03 1.02D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.15D-04 4.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.86D-05 1.35D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.17D-07 1.26D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.99D-08 4.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.13D-09 7.16D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.26D-11 6.83D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.95D-13 1.23D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652927. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.47D-02 3.87D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.25D-03 7.59D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.25D-05 2.13D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.11D-07 1.11D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.58D-09 5.72D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.37D-11 6.12D-07. 20 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 9.64D-14 6.15D-08. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 6.70D-16 4.09D-09. Inverted reduced A of dimension 165 with in-core refinement. Isotropic polarizability for W= 0.000000 56.18 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 (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.17055 -11.16997 -11.16891 -11.16853 -11.15426 Alpha occ. eigenvalues -- -11.15424 -1.09485 -1.04823 -0.97384 -0.86739 Alpha occ. eigenvalues -- -0.77448 -0.73384 -0.65967 -0.62207 -0.60855 Alpha occ. eigenvalues -- -0.58591 -0.56072 -0.52194 -0.49430 -0.48284 Alpha occ. eigenvalues -- -0.45680 -0.35933 -0.35720 Alpha virt. eigenvalues -- 0.18069 0.20819 0.27379 0.27746 0.30856 Alpha virt. eigenvalues -- 0.31411 0.33360 0.33517 0.35614 0.38018 Alpha virt. eigenvalues -- 0.41247 0.43391 0.45786 0.46625 0.58424 Alpha virt. eigenvalues -- 0.58879 0.63455 0.84358 0.93005 0.94801 Alpha virt. eigenvalues -- 0.95189 0.97839 1.01084 1.01899 1.08049 Alpha virt. eigenvalues -- 1.08246 1.08909 1.10400 1.12356 1.13130 Alpha virt. eigenvalues -- 1.17536 1.20611 1.27062 1.31018 1.32947 Alpha virt. eigenvalues -- 1.34756 1.35954 1.37639 1.40344 1.41665 Alpha virt. eigenvalues -- 1.42754 1.46252 1.59597 1.69095 1.69386 Alpha virt. eigenvalues -- 1.76533 1.92017 1.96150 2.14991 2.23624 Alpha virt. eigenvalues -- 2.65477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188413 0.395923 0.400212 0.549233 -0.040878 -0.080412 2 H 0.395923 0.467935 -0.021761 -0.051132 -0.002059 0.002691 3 H 0.400212 -0.021761 0.470747 -0.055183 0.002321 -0.001795 4 C 0.549233 -0.051132 -0.055183 5.264869 0.399246 0.272953 5 H -0.040878 -0.002059 0.002321 0.399246 0.460019 -0.040185 6 C -0.080412 0.002691 -0.001795 0.272953 -0.040185 5.449594 7 H 0.001019 -0.000069 0.000068 -0.050429 -0.000617 0.386937 8 H 0.001160 0.000068 0.002469 -0.051275 0.002229 0.394200 9 C 0.001362 -0.000067 0.000012 -0.065262 -0.000009 0.219713 10 H -0.000008 0.000001 -0.000005 0.002641 -0.000007 -0.038784 11 H -0.000034 0.000001 -0.000001 0.002741 0.000061 -0.045257 12 C 0.000061 0.000013 0.000023 -0.015126 0.000221 -0.065262 13 H -0.000010 -0.000002 0.000001 0.000221 0.001109 -0.000009 14 C -0.000239 0.000005 -0.000006 0.000061 -0.000010 0.001362 15 H -0.000006 0.000000 0.000000 0.000023 0.000001 0.000012 16 H 0.000005 0.000000 0.000000 0.000013 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001019 0.001160 0.001362 -0.000008 -0.000034 0.000061 2 H -0.000069 0.000068 -0.000067 0.000001 0.000001 0.000013 3 H 0.000068 0.002469 0.000012 -0.000005 -0.000001 0.000023 4 C -0.050429 -0.051275 -0.065262 0.002641 0.002741 -0.015126 5 H -0.000617 0.002229 -0.000009 -0.000007 0.000061 0.000221 6 C 0.386937 0.394200 0.219713 -0.038784 -0.045257 -0.065262 7 H 0.508864 -0.024090 -0.045257 0.001907 -0.003622 0.002741 8 H -0.024090 0.491274 -0.038784 -0.004433 0.001907 0.002641 9 C -0.045257 -0.038784 5.449594 0.394200 0.386937 0.272953 10 H 0.001907 -0.004433 0.394200 0.491274 -0.024090 -0.051275 11 H -0.003622 0.001907 0.386937 -0.024090 0.508864 -0.050429 12 C 0.002741 0.002641 0.272953 -0.051275 -0.050429 5.264869 13 H 0.000061 -0.000007 -0.040185 0.002229 -0.000617 0.399246 14 C -0.000034 -0.000008 -0.080412 0.001160 0.001019 0.549233 15 H -0.000001 -0.000005 -0.001795 0.002469 0.000068 -0.055183 16 H 0.000001 0.000001 0.002691 0.000068 -0.000069 -0.051132 13 14 15 16 1 C -0.000010 -0.000239 -0.000006 0.000005 2 H -0.000002 0.000005 0.000000 0.000000 3 H 0.000001 -0.000006 0.000000 0.000000 4 C 0.000221 0.000061 0.000023 0.000013 5 H 0.001109 -0.000010 0.000001 -0.000002 6 C -0.000009 0.001362 0.000012 -0.000067 7 H 0.000061 -0.000034 -0.000001 0.000001 8 H -0.000007 -0.000008 -0.000005 0.000001 9 C -0.040185 -0.080412 -0.001795 0.002691 10 H 0.002229 0.001160 0.002469 0.000068 11 H -0.000617 0.001019 0.000068 -0.000069 12 C 0.399246 0.549233 -0.055183 -0.051132 13 H 0.460019 -0.040878 0.002321 -0.002059 14 C -0.040878 5.188413 0.400212 0.395923 15 H 0.002321 0.400212 0.470747 -0.021761 16 H -0.002059 0.395923 -0.021761 0.467935 Mulliken atomic charges: 1 1 C -0.415800 2 H 0.208456 3 H 0.202898 4 C -0.203595 5 H 0.218558 6 C -0.455690 7 H 0.222520 8 H 0.222654 9 C -0.455690 10 H 0.222654 11 H 0.222520 12 C -0.203595 13 H 0.218558 14 C -0.415800 15 H 0.202898 16 H 0.208456 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004447 4 C 0.014963 6 C -0.010516 9 C -0.010516 12 C 0.014963 14 C -0.004447 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.131641 2 H 0.032163 3 H 0.034938 4 C 0.011465 5 H 0.018219 6 C 0.103226 7 H -0.038965 8 H -0.029405 9 C 0.103226 10 H -0.029405 11 H -0.038965 12 C 0.011465 13 H 0.018219 14 C -0.131641 15 H 0.034938 16 H 0.032163 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.064540 2 H 0.000000 3 H 0.000000 4 C 0.029684 5 H 0.000000 6 C 0.034857 7 H 0.000000 8 H 0.000000 9 C 0.034857 10 H 0.000000 11 H 0.000000 12 C 0.029684 13 H 0.000000 14 C -0.064540 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 733.2027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0663 Y= 0.3589 Z= 0.0000 Tot= 0.3650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4206 YY= -38.3390 ZZ= -41.5596 XY= 0.4721 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3525 YY= 0.4341 ZZ= -2.7865 XY= 0.4721 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4835 YYY= 0.6912 ZZZ= 0.0000 XYY= -1.9223 XXY= -0.5436 XXZ= 0.0000 XZZ= 4.2050 YZZ= -7.8836 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.2356 YYYY= -255.8820 ZZZZ= -702.3286 XXXY= -3.5867 XXXZ= 0.0000 YYYX= -4.4110 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.6050 XXZZ= -118.9680 YYZZ= -137.1751 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7058 N-N= 2.186200237980D+02 E-N=-9.754949089475D+02 KE= 2.312656714674D+02 Symmetry A' KE= 1.162287868423D+02 Symmetry A" KE= 1.150368846251D+02 Exact polarizability: 52.238 -3.985 59.314 0.000 0.000 56.986 Approx polarizability: 49.045 -5.532 50.208 0.000 0.000 41.329 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -154.8026 -3.2707 -2.2973 0.0004 0.0006 0.0022 Low frequencies --- 1.5722 78.1661 111.3123 ****** 1 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 A" A' A" Frequencies -- -154.8026 78.1661 111.3122 Red. masses -- 1.7040 3.1340 2.3611 Frc consts -- 0.0241 0.0113 0.0172 IR Inten -- 0.1071 0.0351 0.0886 Raman Activ -- 4.2870 14.1698 3.8614 Depolar (P) -- 0.7500 0.7259 0.7500 Depolar (U) -- 0.8571 0.8412 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.01 -0.03 0.11 0.27 0.02 -0.03 -0.13 2 1 0.16 -0.05 -0.04 -0.04 0.14 0.32 0.03 -0.02 -0.11 3 1 0.04 0.17 0.11 -0.07 0.22 0.42 0.07 -0.15 -0.36 4 6 0.02 -0.07 -0.04 0.02 -0.05 0.04 -0.06 0.12 0.10 5 1 0.05 -0.23 -0.13 0.05 -0.15 -0.10 -0.12 0.24 0.32 6 6 -0.13 0.04 0.02 0.02 -0.07 0.00 -0.07 0.09 0.04 7 1 -0.39 -0.06 -0.11 0.02 -0.07 -0.01 -0.14 0.10 -0.10 8 1 -0.21 0.29 0.18 0.02 -0.06 0.00 -0.10 0.17 0.12 9 6 0.13 -0.04 0.02 0.02 -0.07 0.00 0.07 -0.09 0.04 10 1 0.21 -0.29 0.18 0.02 -0.06 0.00 0.10 -0.17 0.12 11 1 0.39 0.06 -0.11 0.02 -0.07 0.01 0.14 -0.10 -0.10 12 6 -0.02 0.07 -0.04 0.02 -0.05 -0.04 0.06 -0.12 0.10 13 1 -0.05 0.23 -0.13 0.05 -0.15 0.10 0.12 -0.24 0.32 14 6 -0.08 -0.02 0.01 -0.03 0.11 -0.27 -0.02 0.03 -0.13 15 1 -0.04 -0.17 0.11 -0.07 0.22 -0.42 -0.07 0.15 -0.36 16 1 -0.16 0.05 -0.04 -0.04 0.14 -0.32 -0.03 0.02 -0.11 4 5 6 A' A" A' Frequencies -- 278.1102 419.0271 449.2278 Red. masses -- 1.9829 2.0734 2.1827 Frc consts -- 0.0904 0.2145 0.2595 IR Inten -- 0.0110 5.3326 0.5408 Raman Activ -- 9.7019 1.5950 4.4034 Depolar (P) -- 0.7499 0.7500 0.1401 Depolar (U) -- 0.8571 0.8571 0.2458 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.03 -0.05 -0.05 0.00 0.04 0.12 -0.07 2 1 0.08 0.08 0.22 -0.22 -0.10 -0.29 0.26 0.06 0.06 3 1 0.13 -0.13 -0.29 -0.10 -0.14 0.30 0.05 0.34 -0.20 4 6 -0.05 0.05 0.18 0.14 0.08 -0.01 -0.12 -0.02 -0.08 5 1 -0.11 0.19 0.46 0.18 0.04 -0.24 -0.11 -0.06 -0.07 6 6 -0.02 -0.05 0.01 0.06 0.11 0.04 0.03 -0.10 -0.03 7 1 0.06 0.01 -0.02 -0.07 0.07 -0.04 0.25 0.00 0.02 8 1 0.00 -0.09 -0.04 0.06 0.28 0.00 0.05 -0.36 -0.04 9 6 -0.02 -0.05 -0.01 -0.06 -0.11 0.04 0.03 -0.10 0.03 10 1 0.00 -0.09 0.04 -0.06 -0.28 0.00 0.05 -0.36 0.04 11 1 0.06 0.01 0.02 0.07 -0.07 -0.04 0.25 0.00 -0.02 12 6 -0.05 0.05 -0.18 -0.14 -0.08 -0.01 -0.12 -0.02 0.08 13 1 -0.11 0.19 -0.46 -0.18 -0.04 -0.24 -0.11 -0.06 0.07 14 6 0.06 -0.01 -0.03 0.05 0.05 0.00 0.04 0.12 0.07 15 1 0.13 -0.13 0.29 0.10 0.14 0.30 0.05 0.34 0.20 16 1 0.08 0.08 -0.22 0.22 0.10 -0.29 0.26 0.06 -0.06 7 8 9 A" A' A" Frequencies -- 464.7379 677.1238 773.1353 Red. masses -- 1.8336 1.4485 1.8244 Frc consts -- 0.2333 0.3913 0.6425 IR Inten -- 1.3528 9.8441 10.6879 Raman Activ -- 12.6668 14.8305 3.0309 Depolar (P) -- 0.7500 0.6312 0.7500 Depolar (U) -- 0.8571 0.7739 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.07 0.01 -0.03 0.00 -0.01 0.06 -0.03 2 1 -0.21 0.12 0.26 0.15 -0.31 -0.37 -0.14 0.32 0.32 3 1 0.02 -0.35 -0.06 -0.06 0.19 0.25 0.05 -0.11 -0.25 4 6 0.06 -0.04 0.03 -0.05 0.03 0.11 0.06 0.00 -0.12 5 1 0.00 0.10 0.26 0.02 -0.16 -0.14 0.01 0.21 0.04 6 6 -0.04 -0.02 -0.12 0.01 0.02 0.06 0.03 -0.02 0.11 7 1 -0.21 -0.11 -0.16 0.19 0.13 0.05 -0.14 -0.13 0.17 8 1 -0.07 0.19 -0.08 0.05 -0.14 -0.03 0.00 0.11 0.17 9 6 0.04 0.02 -0.12 0.01 0.02 -0.06 -0.03 0.02 0.11 10 1 0.07 -0.19 -0.08 0.05 -0.14 0.03 0.00 -0.11 0.17 11 1 0.21 0.11 -0.16 0.19 0.13 -0.05 0.14 0.13 0.17 12 6 -0.06 0.04 0.03 -0.05 0.03 -0.11 -0.06 0.00 -0.12 13 1 0.00 -0.10 0.26 0.02 -0.16 0.14 -0.01 -0.21 0.04 14 6 0.03 0.09 0.07 0.01 -0.03 0.00 0.01 -0.06 -0.03 15 1 -0.02 0.35 -0.06 -0.06 0.19 -0.25 -0.05 0.11 -0.25 16 1 0.21 -0.12 0.26 0.15 -0.31 0.37 0.14 -0.32 0.32 10 11 12 A' A' A" Frequencies -- 878.4404 894.6864 1022.7806 Red. masses -- 1.6042 1.9345 1.8043 Frc consts -- 0.7294 0.9124 1.1120 IR Inten -- 0.8386 1.6738 0.2498 Raman Activ -- 10.4599 15.5664 0.8343 Depolar (P) -- 0.2317 0.1695 0.7500 Depolar (U) -- 0.3762 0.2898 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.03 -0.02 -0.03 0.02 0.04 0.07 -0.03 2 1 0.02 -0.09 -0.23 0.23 -0.07 0.23 -0.30 0.11 -0.33 3 1 -0.04 0.10 0.06 0.01 0.19 -0.20 0.01 -0.25 0.23 4 6 0.01 0.07 0.04 -0.08 -0.07 0.00 0.05 0.07 0.01 5 1 0.03 0.07 -0.08 -0.09 0.05 -0.02 0.05 -0.11 0.13 6 6 0.03 -0.12 -0.04 0.11 0.07 0.11 -0.10 -0.11 0.00 7 1 -0.30 -0.18 -0.38 -0.18 -0.04 -0.06 0.02 -0.08 0.10 8 1 -0.07 0.27 0.18 0.00 0.28 0.37 -0.11 -0.27 0.07 9 6 0.03 -0.12 0.04 0.11 0.07 -0.11 0.10 0.11 0.00 10 1 -0.07 0.27 -0.18 0.00 0.28 -0.37 0.11 0.27 0.07 11 1 -0.30 -0.18 0.38 -0.18 -0.04 0.06 -0.02 0.08 0.10 12 6 0.01 0.07 -0.04 -0.08 -0.07 0.00 -0.05 -0.07 0.01 13 1 0.03 0.07 0.08 -0.09 0.05 0.02 -0.05 0.11 0.13 14 6 -0.01 0.04 0.03 -0.02 -0.03 -0.02 -0.04 -0.07 -0.03 15 1 -0.04 0.10 -0.06 0.01 0.19 0.20 -0.01 0.25 0.23 16 1 0.02 -0.09 0.23 0.23 -0.07 -0.23 0.30 -0.11 -0.33 13 14 15 A" A' A" Frequencies -- 1073.4709 1077.4305 1108.3809 Red. masses -- 1.6002 3.6324 1.2346 Frc consts -- 1.0864 2.4844 0.8936 IR Inten -- 16.6020 1.5534 100.7356 Raman Activ -- 0.2929 15.7513 0.0662 Depolar (P) -- 0.7500 0.5767 0.7500 Depolar (U) -- 0.8571 0.7315 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.01 0.02 0.07 -0.06 0.02 -0.05 -0.08 2 1 0.18 -0.22 -0.23 -0.27 0.26 -0.05 -0.04 0.15 0.23 3 1 -0.02 0.17 -0.10 0.00 -0.12 0.11 -0.12 0.34 0.46 4 6 0.01 0.04 0.04 0.06 0.05 -0.03 0.00 0.01 0.01 5 1 0.01 0.24 -0.07 0.05 0.05 0.03 -0.05 0.17 0.19 6 6 0.06 -0.13 -0.02 -0.05 -0.11 0.30 0.00 -0.02 0.00 7 1 -0.27 -0.32 -0.03 -0.09 -0.13 0.31 -0.04 -0.05 0.00 8 1 0.00 0.25 0.06 -0.03 -0.16 0.24 0.00 0.03 0.00 9 6 -0.06 0.13 -0.02 -0.05 -0.11 -0.30 0.00 0.02 0.00 10 1 0.00 -0.25 0.06 -0.03 -0.16 -0.24 0.00 -0.03 0.00 11 1 0.27 0.32 -0.03 -0.09 -0.13 -0.31 0.04 0.05 0.00 12 6 -0.01 -0.04 0.04 0.06 0.05 0.03 0.00 -0.01 0.01 13 1 -0.01 -0.24 -0.07 0.05 0.05 -0.03 0.05 -0.17 0.19 14 6 0.04 -0.02 0.01 0.02 0.07 0.06 -0.02 0.05 -0.08 15 1 0.02 -0.17 -0.10 0.00 -0.12 -0.11 0.12 -0.34 0.46 16 1 -0.18 0.22 -0.23 -0.27 0.26 0.05 0.04 -0.15 0.23 16 17 18 A' A' A" Frequencies -- 1112.4347 1172.2093 1173.3682 Red. masses -- 1.2701 1.1742 1.3440 Frc consts -- 0.9260 0.9506 1.0903 IR Inten -- 45.4997 3.8719 5.4556 Raman Activ -- 4.0271 11.6773 0.1282 Depolar (P) -- 0.7108 0.6104 0.7500 Depolar (U) -- 0.8310 0.7581 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.08 -0.03 0.01 0.04 0.01 -0.03 -0.05 2 1 0.05 -0.18 -0.30 0.16 -0.23 -0.22 -0.08 0.21 0.29 3 1 0.12 -0.32 -0.45 -0.04 0.18 0.05 0.02 -0.05 -0.08 4 6 0.00 -0.01 -0.01 0.04 -0.03 -0.06 -0.02 0.06 0.08 5 1 0.04 -0.11 -0.14 -0.09 0.41 0.35 0.13 -0.29 -0.48 6 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 -0.04 -0.01 7 1 0.00 -0.01 0.04 -0.04 -0.07 0.12 -0.03 -0.05 -0.04 8 1 -0.01 -0.02 0.03 0.03 0.01 -0.12 -0.01 0.04 0.04 9 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.04 -0.01 10 1 -0.01 -0.02 -0.03 0.03 0.01 0.12 0.01 -0.04 0.04 11 1 0.00 -0.01 -0.04 -0.04 -0.07 -0.12 0.03 0.05 -0.04 12 6 0.00 -0.01 0.01 0.04 -0.03 0.06 0.02 -0.06 0.08 13 1 0.04 -0.11 0.14 -0.09 0.41 -0.35 -0.13 0.29 -0.48 14 6 -0.02 0.06 -0.08 -0.03 0.01 -0.04 -0.01 0.03 -0.05 15 1 0.12 -0.32 0.45 -0.04 0.18 -0.05 -0.02 0.05 -0.08 16 1 0.05 -0.18 0.30 0.16 -0.23 0.22 0.08 -0.21 0.29 19 20 21 A' A" A' Frequencies -- 1195.7951 1292.1893 1403.7082 Red. masses -- 1.3036 1.8981 1.2457 Frc consts -- 1.0983 1.8674 1.4462 IR Inten -- 0.9538 2.7354 0.4052 Raman Activ -- 2.2114 0.5582 13.4862 Depolar (P) -- 0.4226 0.7500 0.4198 Depolar (U) -- 0.5941 0.8571 0.5914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.00 0.05 0.06 -0.02 0.02 0.03 -0.02 2 1 0.20 -0.05 0.25 -0.25 0.14 -0.18 -0.11 0.06 -0.11 3 1 -0.02 0.21 -0.24 0.03 -0.23 0.18 0.00 -0.03 0.05 4 6 0.06 0.05 0.03 -0.10 -0.06 0.01 -0.05 -0.02 0.04 5 1 0.12 0.14 -0.38 -0.11 -0.25 0.18 -0.04 -0.07 -0.02 6 6 -0.03 -0.03 0.02 0.14 0.01 0.01 0.05 0.00 -0.03 7 1 -0.01 -0.07 0.15 -0.11 -0.06 -0.20 -0.16 -0.31 0.48 8 1 0.05 0.05 -0.26 0.07 0.26 0.14 0.10 0.22 -0.21 9 6 -0.03 -0.03 -0.02 -0.14 -0.01 0.01 0.05 0.00 0.03 10 1 0.05 0.05 0.26 -0.07 -0.26 0.14 0.10 0.22 0.21 11 1 -0.01 -0.07 -0.15 0.11 0.06 -0.20 -0.16 -0.31 -0.48 12 6 0.06 0.05 -0.03 0.10 0.06 0.01 -0.05 -0.02 -0.04 13 1 0.12 0.14 0.38 0.11 0.25 0.18 -0.04 -0.07 0.02 14 6 -0.05 -0.04 0.00 -0.05 -0.06 -0.02 0.02 0.03 0.02 15 1 -0.02 0.21 0.24 -0.03 0.23 0.18 0.00 -0.03 -0.05 16 1 0.20 -0.05 -0.25 0.25 -0.14 -0.18 -0.11 0.06 0.11 22 23 24 A" A' A" Frequencies -- 1424.7902 1456.4520 1463.2791 Red. masses -- 1.0832 1.2066 1.2815 Frc consts -- 1.2956 1.5080 1.6167 IR Inten -- 0.1049 0.8786 0.3716 Raman Activ -- 36.2409 5.5415 10.5595 Depolar (P) -- 0.7500 0.0952 0.7500 Depolar (U) -- 0.8571 0.1739 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.02 -0.02 0.00 0.08 -0.01 0.02 2 1 0.08 -0.05 0.06 0.09 -0.06 0.03 -0.02 0.02 -0.02 3 1 0.01 -0.04 0.03 -0.02 0.07 -0.02 0.07 -0.24 0.18 4 6 0.02 0.02 -0.03 0.04 0.04 0.01 -0.07 -0.02 -0.01 5 1 0.01 0.12 -0.03 0.05 -0.05 0.04 -0.07 0.49 -0.35 6 6 0.02 -0.03 0.00 -0.01 0.02 -0.07 -0.03 0.00 0.01 7 1 0.08 0.17 -0.42 -0.06 -0.16 0.31 0.00 0.01 0.01 8 1 -0.12 -0.19 0.46 -0.16 -0.28 0.48 0.02 0.02 -0.14 9 6 -0.02 0.03 0.00 -0.01 0.02 0.07 0.03 0.00 0.01 10 1 0.12 0.19 0.46 -0.16 -0.28 -0.48 -0.02 -0.02 -0.14 11 1 -0.08 -0.17 -0.42 -0.06 -0.16 -0.31 0.00 -0.01 0.01 12 6 -0.02 -0.02 -0.03 0.04 0.04 -0.01 0.07 0.02 -0.01 13 1 -0.01 -0.12 -0.03 0.05 -0.05 -0.04 0.07 -0.49 -0.35 14 6 -0.01 0.02 0.02 -0.02 -0.02 0.00 -0.08 0.01 0.02 15 1 -0.01 0.04 0.03 -0.02 0.07 0.02 -0.07 0.24 0.18 16 1 -0.08 0.05 0.06 0.09 -0.06 -0.03 0.02 -0.02 -0.02 25 26 27 A' A" A' Frequencies -- 1477.6519 1508.3905 1616.4378 Red. masses -- 1.2427 1.3307 1.1744 Frc consts -- 1.5986 1.7839 1.8079 IR Inten -- 0.6646 2.3514 3.0148 Raman Activ -- 24.2264 1.7531 16.1604 Depolar (P) -- 0.3144 0.7500 0.2790 Depolar (U) -- 0.4784 0.8571 0.4362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.01 2 1 -0.03 0.01 -0.01 -0.08 0.04 -0.03 0.41 -0.15 0.20 3 1 -0.07 0.25 -0.19 -0.01 0.08 -0.08 -0.02 -0.35 0.23 4 6 0.06 0.00 0.01 0.02 -0.02 0.00 -0.02 0.06 -0.04 5 1 0.06 -0.48 0.36 0.02 -0.02 0.03 -0.02 -0.18 0.11 6 6 0.01 0.00 0.02 -0.04 -0.07 0.09 0.01 -0.01 0.02 7 1 0.01 0.01 -0.04 0.10 0.21 -0.46 -0.11 -0.08 0.00 8 1 0.05 0.08 -0.10 0.10 0.16 -0.39 0.05 -0.02 -0.11 9 6 0.01 0.00 -0.02 0.04 0.07 0.09 0.01 -0.01 -0.02 10 1 0.05 0.08 0.10 -0.10 -0.16 -0.39 0.05 -0.02 0.11 11 1 0.01 0.01 0.04 -0.10 -0.21 -0.46 -0.11 -0.08 0.00 12 6 0.06 0.00 -0.01 -0.02 0.02 0.00 -0.02 0.06 0.04 13 1 0.06 -0.48 -0.36 -0.02 0.02 0.03 -0.02 -0.18 -0.11 14 6 -0.07 0.01 0.03 0.01 -0.01 -0.01 -0.02 0.01 0.01 15 1 -0.07 0.25 0.19 0.01 -0.08 -0.08 -0.02 -0.35 -0.23 16 1 -0.03 0.01 0.01 0.08 -0.04 -0.03 0.41 -0.15 -0.20 28 29 30 A" A" A' Frequencies -- 1617.0649 1645.7388 1670.4418 Red. masses -- 1.1855 1.0824 1.0906 Frc consts -- 1.8265 1.7272 1.7930 IR Inten -- 0.4774 3.9562 8.0938 Raman Activ -- 15.5840 12.6591 15.0027 Depolar (P) -- 0.7500 0.7500 0.7034 Depolar (U) -- 0.8571 0.8571 0.8259 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 -0.41 0.15 -0.21 -0.06 0.02 -0.03 0.08 -0.03 0.03 3 1 0.02 0.36 -0.23 0.00 0.05 -0.04 -0.01 -0.06 0.05 4 6 0.02 -0.07 0.05 0.00 -0.01 0.01 0.00 0.01 -0.01 5 1 0.02 0.17 -0.10 0.01 0.01 -0.02 0.00 -0.01 0.03 6 6 0.00 0.01 -0.03 0.02 0.04 0.02 -0.03 -0.05 -0.01 7 1 0.09 0.05 0.04 -0.43 -0.16 -0.19 0.42 0.15 0.19 8 1 -0.05 0.00 0.15 0.10 -0.46 -0.15 -0.11 0.45 0.18 9 6 0.00 -0.01 -0.03 -0.02 -0.04 0.02 -0.03 -0.05 0.01 10 1 0.05 0.00 0.15 -0.10 0.46 -0.15 -0.11 0.45 -0.18 11 1 -0.09 -0.05 0.04 0.43 0.16 -0.19 0.42 0.15 -0.19 12 6 -0.02 0.07 0.05 0.00 0.01 0.01 0.00 0.01 0.01 13 1 -0.02 -0.17 -0.10 -0.01 -0.01 -0.02 0.00 -0.01 -0.03 14 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.02 -0.36 -0.23 0.00 -0.05 -0.04 -0.01 -0.06 -0.05 16 1 0.41 -0.15 -0.21 0.06 -0.02 -0.03 0.08 -0.03 -0.03 31 32 33 A" A' A" Frequencies -- 1855.6759 1858.4989 3196.0817 Red. masses -- 3.9979 4.0122 1.0634 Frc consts -- 8.1113 8.1651 6.4002 IR Inten -- 5.8280 8.5233 20.4889 Raman Activ -- 13.9084 34.4130 20.7210 Depolar (P) -- 0.7500 0.0152 0.7500 Depolar (U) -- 0.8571 0.0300 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.17 -0.14 0.11 -0.17 0.14 0.00 0.00 0.00 2 1 0.33 0.05 0.05 -0.33 -0.05 -0.05 0.00 0.00 0.00 3 1 -0.17 -0.30 0.16 0.17 0.29 -0.15 -0.01 0.00 0.00 4 6 0.10 -0.20 0.16 -0.10 0.20 -0.16 0.00 0.00 0.00 5 1 0.13 0.23 -0.12 -0.13 -0.23 0.12 0.01 0.00 0.00 6 6 -0.01 0.02 -0.02 0.01 -0.03 0.02 0.00 -0.04 -0.02 7 1 0.06 0.07 -0.05 -0.04 -0.08 0.08 -0.32 0.53 0.19 8 1 -0.03 -0.08 0.08 0.02 0.10 -0.07 0.27 0.01 0.08 9 6 0.01 -0.02 -0.02 0.01 -0.03 -0.02 0.00 0.04 -0.02 10 1 0.03 0.08 0.08 0.02 0.10 0.07 -0.27 -0.01 0.08 11 1 -0.06 -0.07 -0.05 -0.04 -0.08 -0.08 0.32 -0.53 0.19 12 6 -0.10 0.20 0.16 -0.10 0.20 0.16 0.00 0.00 0.00 13 1 -0.13 -0.23 -0.12 -0.13 -0.23 -0.12 -0.01 0.00 0.00 14 6 0.11 -0.17 -0.14 0.11 -0.17 -0.14 0.00 0.00 0.00 15 1 0.17 0.30 0.16 0.17 0.29 0.15 0.01 0.00 0.00 16 1 -0.33 -0.05 0.05 -0.33 -0.05 0.05 0.00 0.00 0.00 34 35 36 A' A" A' Frequencies -- 3215.1178 3235.2739 3260.5380 Red. masses -- 1.0619 1.0980 1.1005 Frc consts -- 6.4672 6.7712 6.8930 IR Inten -- 55.0464 1.2130 22.1999 Raman Activ -- 182.7428 24.5921 95.7789 Depolar (P) -- 0.1365 0.7500 0.7102 Depolar (U) -- 0.2402 0.8571 0.8305 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 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 3 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.01 0.00 0.00 -0.08 -0.01 -0.01 -0.10 -0.01 -0.02 6 6 0.00 -0.04 -0.02 -0.06 0.01 -0.01 -0.06 0.02 -0.01 7 1 -0.31 0.50 0.19 0.12 -0.22 -0.09 0.15 -0.27 -0.10 8 1 0.32 0.01 0.10 0.61 0.04 0.20 0.58 0.04 0.19 9 6 0.00 -0.04 0.02 0.06 -0.01 -0.01 -0.06 0.02 0.01 10 1 0.32 0.01 -0.10 -0.61 -0.04 0.20 0.58 0.04 -0.19 11 1 -0.31 0.50 -0.19 -0.12 0.22 -0.09 0.15 -0.27 0.10 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 0.01 0.00 0.00 0.08 0.01 -0.01 -0.10 -0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.01 37 38 39 A" A' A" Frequencies -- 3306.5950 3309.7183 3320.1473 Red. masses -- 1.0638 1.0609 1.0903 Frc consts -- 6.8532 6.8468 7.0815 IR Inten -- 8.5923 18.9539 0.8476 Raman Activ -- 18.8527 85.5802 7.3333 Depolar (P) -- 0.7500 0.0542 0.7500 Depolar (U) -- 0.8571 0.1028 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.02 0.03 -0.03 0.03 -0.01 0.02 2 1 0.20 0.33 -0.17 -0.22 -0.35 0.18 0.09 0.14 -0.07 3 1 -0.39 -0.04 -0.07 0.48 0.05 0.09 -0.38 -0.04 -0.07 4 6 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.05 0.00 -0.01 5 1 -0.39 -0.05 -0.07 0.20 0.03 0.04 0.54 0.06 0.10 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.02 0.01 0.01 -0.02 -0.01 0.01 -0.03 -0.01 8 1 -0.05 -0.01 -0.02 0.06 0.01 0.02 0.04 0.00 0.01 9 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.01 -0.02 0.06 0.01 -0.02 -0.04 0.00 0.01 11 1 0.01 -0.02 0.01 0.01 -0.02 0.01 -0.01 0.03 -0.01 12 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.05 0.00 -0.01 13 1 0.39 0.05 -0.07 0.20 0.03 -0.04 -0.54 -0.06 0.10 14 6 -0.02 0.03 0.02 -0.02 0.03 0.03 -0.03 0.01 0.02 15 1 0.39 0.04 -0.07 0.48 0.05 -0.09 0.38 0.04 -0.07 16 1 -0.20 -0.33 -0.17 -0.22 -0.35 -0.18 -0.09 -0.14 -0.07 40 41 42 A' A" A' Frequencies -- 3329.3882 3385.8119 3386.9339 Red. masses -- 1.0938 1.1140 1.1136 Frc consts -- 7.1434 7.5244 7.5263 IR Inten -- 14.8605 1.5819 44.5368 Raman Activ -- 162.0841 56.9388 67.7265 Depolar (P) -- 0.2515 0.7500 0.4657 Depolar (U) -- 0.4019 0.8571 0.6355 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.05 -0.04 0.01 0.05 0.04 -0.01 2 1 0.01 0.01 0.00 0.25 0.43 -0.22 -0.25 -0.42 0.22 3 1 -0.26 -0.02 -0.05 0.42 0.03 0.09 -0.41 -0.03 -0.08 4 6 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 0.00 5 1 0.63 0.08 0.11 0.13 0.01 0.02 -0.16 -0.02 -0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.05 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 8 1 0.06 0.01 0.02 0.02 0.00 0.00 -0.02 0.00 -0.01 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 0.01 -0.02 -0.02 0.00 0.00 -0.02 0.00 0.01 11 1 0.02 -0.05 0.02 0.00 0.01 0.00 -0.01 0.01 0.00 12 6 -0.06 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 13 1 0.63 0.08 -0.11 -0.13 -0.01 0.02 -0.16 -0.02 0.03 14 6 0.02 0.00 -0.01 0.05 0.04 0.01 0.05 0.04 0.01 15 1 -0.26 -0.02 0.05 -0.42 -0.03 0.09 -0.41 -0.03 0.08 16 1 0.01 0.01 0.00 -0.25 -0.43 -0.22 -0.25 -0.42 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 319.00789 812.738731007.32464 X 0.00000 0.05439 0.99852 Y 0.00000 0.99852 -0.05439 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27151 0.10657 0.08598 Rotational constants (GHZ): 5.65736 2.22057 1.79162 1 imaginary frequencies ignored. Zero-point vibrational energy 401919.9 (Joules/Mol) 96.06116 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.46 160.15 400.14 602.89 646.34 (Kelvin) 668.65 974.23 1112.37 1263.88 1287.25 1471.55 1544.48 1550.18 1594.71 1600.54 1686.55 1688.21 1720.48 1859.17 2019.62 2049.95 2095.51 2105.33 2126.01 2170.23 2325.69 2326.59 2367.85 2403.39 2669.90 2673.96 4598.44 4625.83 4654.83 4691.18 4757.45 4761.94 4776.95 4790.24 4871.42 4873.04 Zero-point correction= 0.153083 (Hartree/Particle) Thermal correction to Energy= 0.159236 Thermal correction to Enthalpy= 0.160180 Thermal correction to Gibbs Free Energy= 0.122718 Sum of electronic and zero-point Energies= -231.529942 Sum of electronic and thermal Energies= -231.523790 Sum of electronic and thermal Enthalpies= -231.522846 Sum of electronic and thermal Free Energies= -231.560307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.922 21.365 78.845 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.060 Vibrational 98.144 15.403 12.656 Vibration 1 0.599 1.964 3.936 Vibration 2 0.607 1.940 3.246 Vibration 3 0.679 1.714 1.545 Vibration 4 0.782 1.429 0.895 Vibration 5 0.808 1.363 0.798 Vibration 6 0.822 1.328 0.752 Q Log10(Q) Ln(Q) Total Bot 0.357820D-56 -56.446335 -129.972490 Total V=0 0.926625D+14 13.966904 32.159984 Vib (Bot) 0.669207D-69 -69.174440 -159.280034 Vib (Bot) 1 0.263543D+01 0.420852 0.969047 Vib (Bot) 2 0.183946D+01 0.264690 0.609472 Vib (Bot) 3 0.692003D+00 -0.159892 -0.368165 Vib (Bot) 4 0.419352D+00 -0.377421 -0.869044 Vib (Bot) 5 0.381977D+00 -0.417963 -0.962395 Vib (Bot) 6 0.364550D+00 -0.438243 -1.009093 Vib (V=0) 0.173300D+02 1.238799 2.852440 Vib (V=0) 1 0.318244D+01 0.502761 1.157649 Vib (V=0) 2 0.240620D+01 0.381332 0.878050 Vib (V=0) 3 0.135374D+01 0.131534 0.302869 Vib (V=0) 4 0.115258D+01 0.061670 0.142000 Vib (V=0) 5 0.112921D+01 0.052775 0.121519 Vib (V=0) 6 0.111879D+01 0.048747 0.112244 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.182939D+06 5.262307 12.116910 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028337 -0.000002011 0.000038544 2 1 -0.000010795 -0.000001656 -0.000020663 3 1 -0.000008874 -0.000018166 -0.000010906 4 6 -0.000039349 0.000078672 -0.000025911 5 1 0.000001587 -0.000024524 0.000006608 6 6 0.000050480 -0.000081651 -0.000068425 7 1 -0.000014207 0.000029904 0.000000480 8 1 -0.000007179 0.000019432 0.000000895 9 6 0.000050480 -0.000081651 0.000068425 10 1 -0.000007179 0.000019432 -0.000000895 11 1 -0.000014207 0.000029904 -0.000000480 12 6 -0.000039349 0.000078672 0.000025911 13 1 0.000001587 -0.000024524 -0.000006608 14 6 0.000028337 -0.000002011 -0.000038544 15 1 -0.000008874 -0.000018166 0.000010906 16 1 -0.000010795 -0.000001656 0.000020663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081651 RMS 0.000034063 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 --- -0.00161 0.00072 0.00110 0.00587 0.01491 Eigenvalues --- 0.01501 0.01651 0.03365 0.04468 0.04614 Eigenvalues --- 0.05738 0.06203 0.06915 0.07301 0.07800 Eigenvalues --- 0.08665 0.09924 0.10963 0.12939 0.13098 Eigenvalues --- 0.16129 0.16583 0.17378 0.19437 0.21943 Eigenvalues --- 0.24525 0.27517 0.29168 0.36242 0.41942 Eigenvalues --- 0.57020 0.61251 0.71690 0.72246 0.79716 Eigenvalues --- 0.85019 0.87814 0.97700 1.05565 1.06691 Eigenvalues --- 1.70184 1.70497 Eigenvalue 1 is -1.61D-03 should be greater than 0.000000 Eigenvector: X11 X7 Y10 Y8 Y13 1 -0.37668 0.37668 -0.27970 0.27970 0.23911 Y5 X8 X10 X2 X16 1 -0.23911 0.19571 -0.19571 -0.19508 0.19508 Angle between quadratic step and forces= 69.13 degrees. ClnCor: largest displacement from symmetrization is 2.85D-12 for atom 10. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 5. TrRot= 0.000023 0.000002 0.000000 -0.000004 0.000000 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.36729 0.00003 0.00000 -0.00008 -0.00007 -0.36736 Y1 -1.87651 0.00000 0.00000 -0.00002 -0.00002 -1.87653 Z1 -4.10708 0.00004 0.00000 -0.00029 -0.00029 -4.10737 X2 0.57562 -0.00001 0.00000 -0.00006 -0.00007 0.57555 Y2 -3.46850 0.00000 0.00000 0.00023 0.00023 -3.46827 Z2 -4.93808 -0.00002 0.00000 -0.00080 -0.00080 -4.93887 X3 -2.35279 -0.00001 0.00000 -0.00020 -0.00019 -2.35298 Y3 -1.70250 -0.00002 0.00000 -0.00053 -0.00050 -1.70300 Z3 -4.49521 -0.00001 0.00000 -0.00005 -0.00005 -4.49527 X4 0.84001 -0.00004 0.00000 -0.00001 0.00001 0.84002 Y4 -0.23324 0.00008 0.00000 0.00021 0.00021 -0.23303 Z4 -2.68422 -0.00003 0.00000 -0.00061 -0.00061 -2.68483 X5 2.82931 0.00000 0.00000 0.00002 0.00004 2.82935 Y5 -0.47615 -0.00002 0.00000 -0.00009 -0.00011 -0.47626 Z5 -2.34538 0.00001 0.00000 -0.00082 -0.00082 -2.34620 X6 -0.36729 0.00005 0.00000 0.00022 0.00026 -0.36703 Y6 2.06078 -0.00008 0.00000 -0.00018 -0.00017 2.06061 Z6 -1.48936 -0.00007 0.00000 -0.00017 -0.00017 -1.48953 X7 0.61599 -0.00001 0.00000 -0.00016 -0.00011 0.61588 Y7 3.73631 0.00003 0.00000 0.00022 0.00022 3.73653 Z7 -2.14679 0.00000 0.00000 0.00012 0.00012 -2.14666 X8 -2.30076 -0.00001 0.00000 0.00009 0.00013 -2.30063 Y8 2.20468 0.00002 0.00000 0.00012 0.00014 2.20483 Z8 -2.14553 0.00000 0.00000 0.00017 0.00017 -2.14537 X9 -0.36729 0.00005 0.00000 0.00022 0.00026 -0.36703 Y9 2.06078 -0.00008 0.00000 -0.00018 -0.00017 2.06061 Z9 1.48936 0.00007 0.00000 0.00017 0.00017 1.48953 X10 -2.30076 -0.00001 0.00000 0.00009 0.00013 -2.30063 Y10 2.20468 0.00002 0.00000 0.00012 0.00014 2.20483 Z10 2.14553 0.00000 0.00000 -0.00017 -0.00017 2.14537 X11 0.61599 -0.00001 0.00000 -0.00016 -0.00011 0.61588 Y11 3.73631 0.00003 0.00000 0.00022 0.00022 3.73653 Z11 2.14679 0.00000 0.00000 -0.00012 -0.00012 2.14666 X12 0.84001 -0.00004 0.00000 -0.00001 0.00001 0.84002 Y12 -0.23324 0.00008 0.00000 0.00021 0.00021 -0.23303 Z12 2.68422 0.00003 0.00000 0.00061 0.00061 2.68483 X13 2.82931 0.00000 0.00000 0.00002 0.00004 2.82935 Y13 -0.47615 -0.00002 0.00000 -0.00009 -0.00011 -0.47626 Z13 2.34538 -0.00001 0.00000 0.00082 0.00082 2.34620 X14 -0.36729 0.00003 0.00000 -0.00008 -0.00007 -0.36736 Y14 -1.87651 0.00000 0.00000 -0.00002 -0.00002 -1.87653 Z14 4.10708 -0.00004 0.00000 0.00029 0.00029 4.10737 X15 -2.35279 -0.00001 0.00000 -0.00020 -0.00019 -2.35298 Y15 -1.70250 -0.00002 0.00000 -0.00053 -0.00050 -1.70300 Z15 4.49521 0.00001 0.00000 0.00005 0.00005 4.49527 X16 0.57562 -0.00001 0.00000 -0.00006 -0.00007 0.57555 Y16 -3.46850 0.00000 0.00000 0.00023 0.00023 -3.46827 Z16 4.93808 0.00002 0.00000 0.00080 0.00080 4.93887 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000319 0.001200 YES Predicted change in Energy=-9.294533D-08 Optimization completed. -- Stationary point found. 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TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 26.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 7 12:22:34 2013.