Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74287/Gau-8824.inp -scrdir=/home/scan-user-1/run/74287/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 8825. 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 11-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4012340.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; -------------------- hexadiene-anti2-freq -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.54395 -0.17 0.5273 C 0.54395 0.16999 -0.5273 H -0.64922 -1.24708 0.60204 H -0.21013 0.19692 1.49294 H 0.21013 -0.19694 -1.49294 H 0.64922 1.24708 -0.60205 C -1.87018 0.45396 0.16914 C -2.95642 -0.21884 -0.14654 H -1.89029 1.53074 0.16586 H -3.87297 0.2751 -0.40748 H -2.97525 -1.2933 -0.15442 C 1.87018 -0.45396 -0.16914 C 2.95642 0.21885 0.14654 H 1.8903 -1.53074 -0.16585 H 3.87297 -0.27509 0.40748 H 2.97525 1.29331 0.15442 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 -0.543954 -0.169998 0.527300 2 6 0 0.543954 0.169989 -0.527304 3 1 0 -0.649223 -1.247084 0.602038 4 1 0 -0.210128 0.196919 1.492935 5 1 0 0.210132 -0.196937 -1.492937 6 1 0 0.649216 1.247075 -0.602049 7 6 0 -1.870175 0.453964 0.169144 8 6 0 -2.956422 -0.218839 -0.146540 9 1 0 -1.890292 1.530738 0.165862 10 1 0 -3.872965 0.275102 -0.407476 11 1 0 -2.975253 -1.293301 -0.154423 12 6 0 1.870178 -0.453963 -0.169141 13 6 0 2.956420 0.218848 0.146541 14 1 0 1.890300 -1.530737 -0.165851 15 1 0 3.872965 -0.275087 0.407484 16 1 0 2.975245 1.293310 0.154417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552844 0.000000 3 H 1.084796 2.169604 0.000000 4 H 1.085596 2.156555 1.752611 0.000000 5 H 2.156555 1.085596 2.496041 3.040916 0.000000 6 H 2.169604 1.084795 3.058856 2.496048 1.752611 7 C 1.508796 2.528577 2.138150 2.138750 2.741143 8 C 2.505284 3.542429 2.634544 3.225347 3.440978 9 H 2.199038 2.873616 3.073564 2.522528 3.185633 10 H 3.486292 4.419794 3.705224 4.127233 4.251203 11 H 2.763652 3.829501 2.446382 3.546894 3.624957 12 C 2.528577 1.508797 2.751570 2.741134 2.138750 13 C 3.542428 2.505284 3.918813 3.440971 3.225347 14 H 2.873615 2.199037 2.668200 3.185618 2.522527 15 H 4.419793 3.486293 4.629559 4.251193 4.127233 16 H 3.829500 2.763651 4.448678 3.624956 3.546895 6 7 8 9 10 6 H 0.000000 7 C 2.751562 0.000000 8 C 3.918803 1.316151 0.000000 9 H 2.668193 1.076967 2.072498 0.000000 10 H 4.629548 2.091805 1.073367 2.415850 0.000000 11 H 4.448669 2.092565 1.074656 3.042190 1.824777 12 C 2.138151 3.863808 4.832376 4.265255 5.794138 13 C 2.634545 4.832371 5.936259 5.021160 6.852051 14 H 3.073564 4.265259 5.021172 4.876017 6.044391 15 H 3.705225 5.794133 6.852053 6.044379 7.808092 16 H 2.446383 4.917602 6.128772 4.871340 6.946254 11 12 13 14 15 11 H 0.000000 12 C 4.917612 0.000000 13 C 6.128778 1.316150 0.000000 14 H 4.871356 1.076967 2.072498 0.000000 15 H 6.946264 2.091805 1.073367 2.415850 0.000000 16 H 6.495719 2.092564 1.074656 3.042190 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543954 -0.169998 -0.527300 2 6 0 -0.543954 0.169989 0.527304 3 1 0 0.649223 -1.247084 -0.602038 4 1 0 0.210128 0.196919 -1.492935 5 1 0 -0.210132 -0.196937 1.492937 6 1 0 -0.649216 1.247075 0.602049 7 6 0 1.870175 0.453964 -0.169144 8 6 0 2.956422 -0.218839 0.146540 9 1 0 1.890292 1.530738 -0.165862 10 1 0 3.872965 0.275102 0.407476 11 1 0 2.975253 -1.293301 0.154423 12 6 0 -1.870178 -0.453963 0.169141 13 6 0 -2.956420 0.218848 -0.146541 14 1 0 -1.890300 -1.530737 0.165851 15 1 0 -3.872965 -0.275087 -0.407484 16 1 0 -2.975245 1.293310 -0.154417 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9082195 1.3638167 1.3465923 Standard basis: 3-21G (6D, 7F) There are 74 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 213.0956423762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687468. SCF Done: E(RHF) = -231.692535250 A.U. after 11 cycles Convg = 0.4053D-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=4652463. 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= 2.10D+01 2.74D+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= 9.67D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.35D-11 9.52D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.11D-13 3.97D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.28D-14 5.42D-08. Inverted reduced A of dimension 28 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.83D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-03 1.21D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.32D-05 8.95D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 6.40D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.83D-10 4.88D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.34D-08. Inverted reduced A of dimension 292 with in-core refinement. Isotropic polarizability for W= 0.000000 57.78 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75260 -0.65914 -0.63806 -0.61331 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52797 -0.49668 -0.48254 Alpha occ. eigenvalues -- -0.46369 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18372 0.19658 0.28202 0.28621 0.30479 Alpha virt. eigenvalues -- 0.32313 0.33424 0.34210 0.37388 0.37415 Alpha virt. eigenvalues -- 0.37828 0.39232 0.43785 0.51323 0.53022 Alpha virt. eigenvalues -- 0.60385 0.60432 0.85538 0.90357 0.92875 Alpha virt. eigenvalues -- 0.94070 0.98692 1.00000 1.01560 1.01848 Alpha virt. eigenvalues -- 1.09460 1.10511 1.11893 1.12369 1.12461 Alpha virt. eigenvalues -- 1.19321 1.21507 1.27299 1.30306 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36843 1.39494 1.39594 1.42244 Alpha virt. eigenvalues -- 1.43029 1.46176 1.62120 1.66284 1.72141 Alpha virt. eigenvalues -- 1.76266 1.81092 1.98566 2.16361 2.22785 Alpha virt. eigenvalues -- 2.52953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.463001 0.234571 0.391654 0.382659 -0.049131 -0.043511 2 C 0.234571 5.463001 -0.043511 -0.049131 0.382659 0.391654 3 H 0.391654 -0.043511 0.499287 -0.022584 -0.001047 0.002814 4 H 0.382659 -0.049131 -0.022584 0.500991 0.003368 -0.001047 5 H -0.049131 0.382659 -0.001047 0.003368 0.500991 -0.022584 6 H -0.043511 0.391654 0.002814 -0.001047 -0.022584 0.499287 7 C 0.273805 -0.082179 -0.049620 -0.045509 0.000961 -0.000104 8 C -0.080066 0.000763 0.001783 0.000947 0.000917 0.000182 9 H -0.040154 -0.000139 0.002211 -0.000553 0.000209 0.001404 10 H 0.002628 -0.000070 0.000055 -0.000059 -0.000010 0.000000 11 H -0.001946 0.000056 0.002261 0.000057 0.000061 0.000003 12 C -0.082179 0.273805 -0.000104 0.000961 -0.045509 -0.049620 13 C 0.000763 -0.080066 0.000182 0.000917 0.000947 0.001783 14 H -0.000139 -0.040154 0.001404 0.000209 -0.000553 0.002211 15 H -0.000070 0.002628 0.000000 -0.000010 -0.000059 0.000055 16 H 0.000056 -0.001946 0.000003 0.000061 0.000057 0.002261 7 8 9 10 11 12 1 C 0.273805 -0.080066 -0.040154 0.002628 -0.001946 -0.082179 2 C -0.082179 0.000763 -0.000139 -0.000070 0.000056 0.273805 3 H -0.049620 0.001783 0.002211 0.000055 0.002261 -0.000104 4 H -0.045509 0.000947 -0.000553 -0.000059 0.000057 0.000961 5 H 0.000961 0.000917 0.000209 -0.000010 0.000061 -0.045509 6 H -0.000104 0.000182 0.001404 0.000000 0.000003 -0.049620 7 C 5.268836 0.544572 0.398245 -0.051160 -0.054801 0.004460 8 C 0.544572 5.195558 -0.040999 0.396022 0.399798 -0.000055 9 H 0.398245 -0.040999 0.459336 -0.002117 0.002310 -0.000032 10 H -0.051160 0.396022 -0.002117 0.466146 -0.021658 0.000001 11 H -0.054801 0.399798 0.002310 -0.021658 0.469511 -0.000001 12 C 0.004460 -0.000055 -0.000032 0.000001 -0.000001 5.268837 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544571 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398245 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051160 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054801 13 14 15 16 1 C 0.000763 -0.000139 -0.000070 0.000056 2 C -0.080066 -0.040154 0.002628 -0.001946 3 H 0.000182 0.001404 0.000000 0.000003 4 H 0.000917 0.000209 -0.000010 0.000061 5 H 0.000947 -0.000553 -0.000059 0.000057 6 H 0.001783 0.002211 0.000055 0.002261 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.544571 0.398245 -0.051160 -0.054801 13 C 5.195558 -0.040999 0.396022 0.399798 14 H -0.040999 0.459336 -0.002117 0.002310 15 H 0.396022 -0.002117 0.466146 -0.021658 16 H 0.399798 0.002310 -0.021658 0.469511 Mulliken atomic charges: 1 1 C -0.451941 2 C -0.451941 3 H 0.215210 4 H 0.228723 5 H 0.228723 6 H 0.215210 7 C -0.207418 8 C -0.419423 9 H 0.220279 10 H 0.210223 11 H 0.204348 12 C -0.207418 13 C -0.419423 14 H 0.220279 15 H 0.210223 16 H 0.204348 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008008 2 C -0.008008 7 C 0.012860 8 C -0.004852 12 C 0.012860 13 C -0.004852 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081288 2 C 0.081288 3 H -0.020755 4 H -0.018777 5 H -0.018777 6 H -0.020754 7 C 0.024192 8 C -0.143454 9 H 0.011268 10 H 0.029278 11 H 0.036960 12 C 0.024193 13 C -0.143454 14 H 0.011268 15 H 0.029278 16 H 0.036960 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041756 2 C 0.041756 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.035460 8 C -0.077217 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.035460 13 C -0.077217 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1951 ZZ= -42.0927 XY= -0.0359 XZ= 1.6274 YZ= -0.2403 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1629 YY= 2.8674 ZZ= -3.0302 XY= -0.0359 XZ= 1.6274 YZ= -0.2403 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1867 YYYY= -93.2235 ZZZZ= -87.8092 XXXY= 3.9341 XXXZ= 36.2120 YYYX= -1.7137 YYYZ= -0.1330 ZZZX= 1.0233 ZZZY= -1.3289 XXYY= -183.2032 XXZZ= -217.9047 YYZZ= -33.4064 XXYZ= 1.2206 YYXZ= 0.6224 ZZXY= -0.2032 N-N= 2.130956423762D+02 E-N=-9.643662754318D+02 KE= 2.312829694436D+02 Exact polarizability: 85.801 -10.673 54.905 11.167 -2.525 32.642 Approx polarizability: 61.368 -9.970 50.806 9.477 -3.061 29.387 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2094 -1.6189 -0.0006 -0.0003 -0.0001 6.2740 Low frequencies --- 71.3382 85.7693 116.2625 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 -- 71.3382 85.7693 116.2625 Red. masses -- 2.6564 2.7309 2.4552 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0093 0.0634 0.0000 Raman Activ -- 0.0000 0.0000 12.3556 Depolar (P) -- 0.7404 0.7350 0.7424 Depolar (U) -- 0.8509 0.8473 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.12 0.00 0.18 -0.07 0.06 -0.09 0.10 2 6 -0.04 0.03 0.12 0.00 0.18 -0.07 -0.06 0.09 -0.10 3 1 -0.06 0.03 0.09 -0.11 0.18 -0.16 0.07 -0.10 0.28 4 1 -0.04 0.05 0.13 0.06 0.30 -0.04 0.18 -0.25 -0.01 5 1 -0.04 0.05 0.13 0.06 0.30 -0.04 -0.18 0.25 0.01 6 1 -0.06 0.03 0.09 -0.11 0.18 -0.16 -0.07 0.10 -0.28 7 6 -0.02 0.00 0.10 0.06 0.00 0.04 0.03 -0.04 0.12 8 6 0.05 -0.03 -0.21 -0.05 -0.18 0.03 0.13 0.02 -0.10 9 1 -0.06 0.00 0.33 0.20 -0.01 0.13 -0.06 -0.04 0.29 10 1 0.07 -0.05 -0.24 0.01 -0.33 0.12 0.11 0.07 -0.11 11 1 0.10 -0.03 -0.45 -0.20 -0.18 -0.06 0.24 0.02 -0.27 12 6 -0.02 0.00 0.10 0.06 0.00 0.04 -0.03 0.04 -0.12 13 6 0.05 -0.03 -0.21 -0.05 -0.18 0.03 -0.13 -0.02 0.10 14 1 -0.06 0.00 0.33 0.20 -0.01 0.13 0.06 0.04 -0.29 15 1 0.07 -0.05 -0.24 0.01 -0.33 0.12 -0.11 -0.07 0.11 16 1 0.10 -0.03 -0.45 -0.20 -0.18 -0.06 -0.24 -0.02 0.27 4 5 6 A A A Frequencies -- 248.9335 376.5563 444.6408 Red. masses -- 1.7817 2.5314 1.9628 Frc consts -- 0.0651 0.2115 0.2286 IR Inten -- 0.4320 0.0000 0.0000 Raman Activ -- 0.0000 11.2655 6.8876 Depolar (P) -- 0.7369 0.4788 0.5546 Depolar (U) -- 0.8485 0.6475 0.7135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.14 0.06 0.08 0.00 0.07 0.03 0.08 2 6 -0.03 0.04 0.14 -0.06 -0.08 0.00 -0.07 -0.03 -0.08 3 1 -0.04 0.03 0.20 0.04 0.09 -0.17 0.23 0.04 0.24 4 1 -0.10 -0.05 0.13 0.10 0.22 0.04 0.09 -0.18 -0.01 5 1 -0.10 -0.05 0.13 -0.10 -0.22 -0.04 -0.09 0.18 0.01 6 1 -0.04 0.03 0.20 -0.04 -0.09 0.17 -0.23 -0.04 -0.24 7 6 0.04 0.02 -0.10 0.17 0.00 -0.04 0.03 0.15 0.02 8 6 -0.01 -0.04 -0.03 0.16 0.00 0.02 -0.07 -0.05 -0.04 9 1 0.17 0.01 -0.41 0.29 0.00 -0.28 0.14 0.14 -0.10 10 1 0.09 -0.10 -0.27 0.21 0.02 -0.17 0.09 -0.29 -0.15 11 1 -0.16 -0.04 0.27 0.12 0.00 0.28 -0.37 -0.06 0.02 12 6 0.04 0.02 -0.10 -0.17 0.00 0.04 -0.03 -0.15 -0.02 13 6 -0.01 -0.04 -0.03 -0.16 0.00 -0.02 0.07 0.05 0.04 14 1 0.17 0.01 -0.41 -0.29 0.00 0.28 -0.14 -0.14 0.10 15 1 0.09 -0.10 -0.27 -0.21 -0.02 0.17 -0.09 0.29 0.15 16 1 -0.16 -0.04 0.27 -0.12 0.00 -0.28 0.37 0.06 -0.02 7 8 9 A A A Frequencies -- 505.5278 682.3489 744.8404 Red. masses -- 1.9494 1.5744 1.4534 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7376 0.0000 32.9318 Raman Activ -- 0.0000 23.8550 0.0000 Depolar (P) -- 0.7108 0.5540 0.5474 Depolar (U) -- 0.8310 0.7130 0.7075 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.01 -0.03 0.02 0.06 -0.03 0.03 0.05 2 6 0.10 -0.06 0.01 0.03 -0.02 -0.06 -0.03 0.03 0.05 3 1 0.29 -0.06 0.20 -0.10 0.02 -0.10 -0.07 0.01 0.21 4 1 0.05 -0.28 -0.06 0.09 0.18 0.08 -0.16 -0.14 0.03 5 1 0.05 -0.28 -0.06 -0.09 -0.18 -0.08 -0.16 -0.14 0.03 6 1 0.29 -0.06 0.20 0.10 -0.02 0.10 -0.07 0.01 0.21 7 6 0.00 0.13 0.00 -0.09 -0.04 0.10 0.04 -0.02 -0.12 8 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 9 1 -0.02 0.13 0.10 -0.03 -0.04 -0.21 -0.01 -0.01 0.18 10 1 -0.01 -0.26 0.10 0.07 0.08 -0.50 -0.14 0.04 0.48 11 1 -0.32 -0.03 -0.18 -0.05 0.01 0.31 0.15 -0.01 -0.27 12 6 0.00 0.13 0.00 0.09 0.04 -0.10 0.04 -0.02 -0.12 13 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 14 1 -0.02 0.13 0.10 0.03 0.04 0.21 -0.01 -0.01 0.18 15 1 -0.01 -0.26 0.10 -0.07 -0.08 0.50 -0.14 0.04 0.48 16 1 -0.32 -0.03 -0.18 0.05 -0.01 -0.31 0.15 -0.01 -0.27 10 11 12 A A A Frequencies -- 854.6300 975.5942 1027.9551 Red. masses -- 1.2445 2.9008 1.7797 Frc consts -- 0.5355 1.6267 1.1080 IR Inten -- 5.0355 0.3708 0.0000 Raman Activ -- 0.0000 0.0000 9.7142 Depolar (P) -- 0.5646 0.5391 0.2247 Depolar (U) -- 0.7217 0.7005 0.3669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.06 0.19 0.10 0.05 0.06 0.11 0.08 2 6 -0.05 0.05 -0.06 0.19 0.10 0.05 -0.06 -0.11 -0.08 3 1 -0.04 0.01 0.45 0.13 0.09 0.13 0.22 0.12 0.16 4 1 0.15 -0.38 -0.28 0.25 0.06 0.02 0.08 -0.04 0.02 5 1 0.15 -0.38 -0.28 0.25 0.06 0.02 -0.08 0.04 -0.02 6 1 -0.04 0.01 0.45 0.13 0.09 0.13 -0.22 -0.12 -0.16 7 6 0.00 -0.01 0.04 -0.10 -0.11 -0.03 -0.03 -0.05 -0.05 8 6 0.02 -0.01 0.00 -0.11 -0.02 -0.03 -0.06 -0.04 -0.03 9 1 0.08 -0.01 0.00 -0.04 -0.12 -0.01 0.18 -0.06 0.03 10 1 0.03 0.05 -0.12 -0.31 0.36 -0.07 -0.30 0.34 0.10 11 1 0.09 -0.01 0.07 0.25 0.00 0.05 0.34 -0.03 0.05 12 6 0.00 -0.01 0.04 -0.10 -0.11 -0.03 0.03 0.05 0.05 13 6 0.02 -0.01 0.00 -0.11 -0.02 -0.03 0.06 0.04 0.03 14 1 0.08 -0.01 0.00 -0.04 -0.12 -0.01 -0.18 0.06 -0.03 15 1 0.03 0.05 -0.12 -0.31 0.36 -0.07 0.30 -0.34 -0.10 16 1 0.09 -0.01 0.07 0.25 0.00 0.05 -0.34 0.03 -0.05 13 14 15 A A A Frequencies -- 1050.4958 1095.1724 1112.1280 Red. masses -- 2.8408 1.6664 1.2409 Frc consts -- 1.8471 1.1776 0.9043 IR Inten -- 0.0000 0.0000 152.9870 Raman Activ -- 14.2906 9.4723 0.0000 Depolar (P) -- 0.5901 0.2233 0.4833 Depolar (U) -- 0.7423 0.3650 0.6517 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.08 -0.09 -0.01 -0.01 0.16 0.00 0.00 0.00 2 6 -0.25 0.08 0.09 0.01 0.01 -0.16 0.00 0.00 0.00 3 1 0.16 -0.07 -0.31 -0.21 -0.01 -0.12 -0.02 0.00 0.00 4 1 0.42 0.19 -0.05 0.12 0.26 0.21 0.00 0.01 0.01 5 1 -0.42 -0.19 0.05 -0.12 -0.26 -0.21 0.00 0.01 0.01 6 1 -0.16 0.07 0.31 0.21 0.01 0.12 -0.02 0.00 0.00 7 6 -0.04 -0.04 -0.02 0.01 -0.01 -0.04 0.00 0.00 -0.01 8 6 -0.05 0.02 -0.02 0.02 0.03 -0.05 -0.03 0.00 0.10 9 1 -0.21 -0.05 -0.11 -0.16 -0.01 -0.08 0.05 0.00 -0.21 10 1 -0.06 0.00 0.01 -0.04 -0.12 0.44 0.10 -0.01 -0.31 11 1 -0.12 0.02 -0.03 -0.20 0.02 0.06 0.15 0.00 -0.56 12 6 0.04 0.04 0.02 -0.01 0.01 0.04 0.00 0.00 -0.01 13 6 0.05 -0.02 0.02 -0.02 -0.03 0.05 -0.03 0.00 0.10 14 1 0.21 0.05 0.11 0.16 0.01 0.08 0.05 0.00 -0.21 15 1 0.06 0.00 -0.01 0.04 0.12 -0.44 0.10 -0.01 -0.31 16 1 0.12 -0.02 0.03 0.20 -0.02 -0.06 0.15 0.00 -0.56 16 17 18 A A A Frequencies -- 1113.7166 1160.3121 1175.1242 Red. masses -- 1.2598 1.1753 1.3867 Frc consts -- 0.9206 0.9323 1.1282 IR Inten -- 0.0000 1.9456 0.0000 Raman Activ -- 4.6474 0.0000 18.2193 Depolar (P) -- 0.5562 0.5541 0.6271 Depolar (U) -- 0.7148 0.7130 0.7708 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.02 0.01 0.01 0.01 0.00 0.05 2 6 0.00 0.00 0.05 0.02 0.01 0.01 -0.01 0.00 -0.05 3 1 0.07 0.00 0.02 -0.16 -0.01 0.06 -0.02 0.01 -0.05 4 1 -0.04 -0.09 -0.07 0.19 0.05 -0.04 0.02 0.06 0.07 5 1 0.04 0.09 0.07 0.19 0.05 -0.04 -0.02 -0.06 -0.07 6 1 -0.07 0.00 -0.02 -0.16 -0.01 0.06 0.02 -0.01 0.05 7 6 0.00 0.01 0.02 -0.03 -0.03 0.05 0.03 -0.01 -0.10 8 6 0.03 -0.01 -0.09 0.03 0.03 -0.04 -0.02 0.00 0.05 9 1 -0.02 0.01 0.28 -0.07 -0.03 -0.48 -0.20 -0.01 0.54 10 1 -0.07 0.03 0.18 0.00 -0.13 0.35 0.10 -0.01 -0.34 11 1 -0.12 -0.01 0.58 -0.15 0.02 -0.15 -0.05 0.00 0.08 12 6 0.00 -0.01 -0.02 -0.03 -0.03 0.05 -0.03 0.01 0.10 13 6 -0.03 0.01 0.09 0.03 0.03 -0.04 0.02 0.00 -0.05 14 1 0.02 -0.01 -0.28 -0.07 -0.03 -0.48 0.20 0.01 -0.54 15 1 0.07 -0.03 -0.18 0.00 -0.13 0.35 -0.10 0.01 0.34 16 1 0.12 0.01 -0.58 -0.15 0.02 -0.15 0.05 0.00 -0.08 19 20 21 A A A Frequencies -- 1177.3573 1305.6321 1377.5140 Red. masses -- 1.2545 1.9289 1.3246 Frc consts -- 1.0245 1.9373 1.4809 IR Inten -- 9.6706 0.0000 1.7965 Raman Activ -- 0.0000 4.8291 0.0000 Depolar (P) -- 0.6191 0.7365 0.7475 Depolar (U) -- 0.7648 0.8483 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.01 0.14 -0.02 -0.02 -0.06 0.03 2 6 -0.03 -0.02 -0.01 -0.01 -0.14 0.02 -0.02 -0.06 0.03 3 1 0.24 0.01 -0.10 0.16 0.13 0.27 -0.40 -0.09 -0.02 4 1 -0.16 -0.02 0.03 0.02 -0.16 -0.13 0.48 0.12 -0.08 5 1 -0.16 -0.02 0.03 -0.02 0.16 0.13 0.48 0.12 -0.08 6 1 0.24 0.01 -0.10 -0.16 -0.13 -0.27 -0.40 -0.09 -0.02 7 6 0.01 0.05 0.06 -0.06 -0.11 -0.02 0.05 0.06 -0.02 8 6 -0.02 -0.05 -0.03 0.06 0.05 0.02 -0.04 -0.02 -0.01 9 1 0.38 0.04 -0.25 -0.30 -0.11 -0.08 0.08 0.06 0.08 10 1 -0.20 0.20 0.15 0.21 -0.26 0.05 -0.13 0.15 -0.02 11 1 0.28 -0.03 -0.01 -0.27 0.04 -0.07 0.10 -0.01 0.01 12 6 0.01 0.05 0.06 0.06 0.11 0.02 0.05 0.06 -0.02 13 6 -0.02 -0.05 -0.03 -0.06 -0.05 -0.02 -0.04 -0.02 -0.01 14 1 0.38 0.04 -0.25 0.30 0.11 0.08 0.08 0.06 0.08 15 1 -0.20 0.20 0.15 -0.21 0.26 -0.05 -0.13 0.15 -0.02 16 1 0.28 -0.03 -0.01 0.27 -0.04 0.07 0.10 -0.01 0.01 22 23 24 A A A Frequencies -- 1429.8522 1443.5584 1469.6968 Red. masses -- 1.2820 1.1096 1.2536 Frc consts -- 1.5443 1.3623 1.5954 IR Inten -- 0.3814 0.0000 1.1959 Raman Activ -- 0.0000 75.2012 0.0000 Depolar (P) -- 0.5692 0.5869 0.2373 Depolar (U) -- 0.7255 0.7397 0.3835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.05 0.02 -0.02 0.03 -0.02 0.01 0.01 2 6 -0.08 0.01 0.05 -0.02 0.02 -0.03 -0.02 0.01 0.01 3 1 0.47 0.07 -0.14 0.37 0.02 -0.17 0.17 0.04 -0.02 4 1 0.42 0.03 -0.12 -0.43 0.01 0.20 0.09 0.02 -0.03 5 1 0.42 0.03 -0.12 0.43 -0.01 -0.20 0.09 0.02 -0.03 6 1 0.47 0.07 -0.14 -0.37 -0.02 0.17 0.17 0.04 -0.02 7 6 -0.02 -0.04 -0.04 -0.02 0.01 0.01 0.00 0.06 -0.01 8 6 0.01 0.03 0.01 0.03 -0.03 0.01 0.03 -0.08 0.01 9 1 0.14 -0.04 0.07 -0.26 0.02 -0.10 -0.56 0.08 -0.15 10 1 0.05 -0.08 0.05 0.05 -0.06 0.01 0.01 -0.03 0.01 11 1 -0.07 0.02 -0.05 0.14 -0.04 0.04 0.30 -0.08 0.08 12 6 -0.02 -0.04 -0.04 0.02 -0.01 -0.01 0.00 0.06 -0.01 13 6 0.01 0.03 0.01 -0.03 0.03 -0.01 0.03 -0.08 0.01 14 1 0.14 -0.04 0.07 0.26 -0.02 0.10 -0.56 0.08 -0.15 15 1 0.05 -0.08 0.05 -0.05 0.06 -0.01 0.01 -0.03 0.01 16 1 -0.07 0.02 -0.05 -0.14 0.04 -0.04 0.30 -0.08 0.08 25 26 27 A A A Frequencies -- 1471.2913 1497.7907 1613.8074 Red. masses -- 1.2664 1.3063 1.1759 Frc consts -- 1.6151 1.7266 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3444 9.9344 42.4227 Depolar (P) -- 0.2651 0.5648 0.4638 Depolar (U) -- 0.4191 0.7218 0.6337 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.02 -0.11 -0.03 0.02 0.02 -0.01 -0.01 2 6 -0.02 0.03 -0.02 0.11 0.03 -0.02 -0.02 0.01 0.01 3 1 0.18 -0.01 -0.11 0.48 0.04 -0.23 -0.06 -0.02 0.14 4 1 -0.24 0.01 0.12 0.41 -0.01 -0.16 0.05 0.14 0.04 5 1 0.24 -0.01 -0.12 -0.41 0.01 0.16 -0.05 -0.14 -0.04 6 1 -0.18 0.01 0.11 -0.48 -0.04 0.23 0.06 0.02 -0.14 7 6 -0.02 -0.07 0.00 -0.01 0.00 -0.02 -0.08 0.02 -0.02 8 6 -0.01 0.07 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 9 1 0.52 -0.08 0.14 0.04 0.00 0.00 0.18 0.02 0.06 10 1 0.03 -0.03 0.01 0.03 -0.06 0.03 0.22 -0.42 0.07 11 1 -0.26 0.07 -0.07 0.05 0.00 -0.02 0.40 0.01 0.12 12 6 0.02 0.07 0.00 0.01 0.00 0.02 0.08 -0.02 0.02 13 6 0.01 -0.07 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 14 1 -0.52 0.08 -0.14 -0.04 0.00 0.00 -0.18 -0.02 -0.06 15 1 -0.03 0.03 -0.01 -0.03 0.06 -0.03 -0.22 0.42 -0.07 16 1 0.26 -0.07 0.07 -0.05 0.00 0.02 -0.40 -0.01 -0.12 28 29 30 A A A Frequencies -- 1617.2435 1647.1647 1656.2988 Red. masses -- 1.1807 1.0889 1.0989 Frc consts -- 1.8195 1.7406 1.7761 IR Inten -- 2.6982 0.0000 12.6773 Raman Activ -- 0.0000 22.3640 0.0000 Depolar (P) -- 0.4867 0.7448 0.7462 Depolar (U) -- 0.6547 0.8537 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.03 0.03 0.04 -0.02 -0.04 -0.05 2 6 -0.02 0.01 0.01 -0.03 -0.03 -0.04 -0.02 -0.04 -0.05 3 1 0.08 0.02 -0.09 -0.21 0.03 -0.44 0.17 -0.04 0.46 4 1 -0.03 -0.10 -0.04 -0.02 -0.46 -0.15 0.01 0.47 0.15 5 1 -0.03 -0.10 -0.04 0.02 0.46 0.15 0.01 0.47 0.15 6 1 0.08 0.02 -0.09 0.21 -0.03 0.44 0.17 -0.04 0.46 7 6 0.08 -0.02 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 8 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 1 -0.20 -0.02 -0.06 0.04 0.00 0.00 -0.02 0.00 0.01 10 1 -0.22 0.43 -0.06 0.05 -0.10 0.02 -0.03 0.07 -0.01 11 1 -0.41 -0.02 -0.12 0.10 0.01 0.02 -0.07 0.00 -0.01 12 6 0.08 -0.02 0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 -0.20 -0.02 -0.06 -0.04 0.00 0.00 -0.02 0.00 0.01 15 1 -0.22 0.43 -0.07 -0.05 0.10 -0.02 -0.03 0.07 -0.01 16 1 -0.41 -0.02 -0.12 -0.10 -0.01 -0.02 -0.07 0.00 -0.01 31 32 33 A A A Frequencies -- 1855.6142 1858.1343 3198.4762 Red. masses -- 4.0018 4.0492 1.0574 Frc consts -- 8.1186 8.2371 6.3733 IR Inten -- 0.0000 16.8681 0.0000 Raman Activ -- 55.9828 0.0000 141.9940 Depolar (P) -- 0.1644 0.1641 0.1443 Depolar (U) -- 0.2824 0.2819 0.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.01 -0.02 -0.04 2 6 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.01 0.02 0.04 3 1 -0.10 -0.01 -0.02 0.12 0.02 0.00 -0.04 0.42 0.01 4 1 0.11 0.04 -0.01 -0.08 -0.04 -0.01 0.18 -0.20 0.50 5 1 -0.11 -0.04 0.01 -0.08 -0.04 -0.01 -0.18 0.20 -0.50 6 1 0.10 0.01 0.02 0.12 0.02 0.00 0.04 -0.42 -0.01 7 6 -0.24 0.10 -0.07 0.24 -0.10 0.07 0.00 0.00 0.00 8 6 0.21 -0.12 0.06 -0.21 0.12 -0.06 0.00 0.00 0.00 9 1 0.24 0.13 0.07 -0.25 -0.13 -0.07 0.00 0.01 0.00 10 1 0.02 0.34 0.01 -0.02 -0.33 -0.01 0.00 0.00 0.00 11 1 -0.32 -0.17 -0.09 0.32 0.17 0.09 0.00 -0.01 0.00 12 6 0.24 -0.10 0.07 0.24 -0.10 0.07 0.00 0.00 0.00 13 6 -0.21 0.12 -0.06 -0.21 0.12 -0.06 0.00 0.00 0.00 14 1 -0.24 -0.13 -0.07 -0.25 -0.13 -0.07 0.00 -0.01 0.00 15 1 -0.02 -0.34 -0.01 -0.02 -0.34 -0.01 0.00 0.00 0.00 16 1 0.32 0.17 0.09 0.32 0.17 0.09 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3205.7875 3228.5897 3252.8130 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4062 6.7716 6.8872 IR Inten -- 48.2163 0.0000 24.1063 Raman Activ -- 0.0000 111.2389 0.0000 Depolar (P) -- 0.4148 0.7443 0.5793 Depolar (U) -- 0.5863 0.8534 0.7336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.03 0.02 -0.06 0.03 2 6 -0.01 -0.02 -0.04 0.01 -0.06 0.03 0.02 -0.06 0.03 3 1 -0.05 0.46 0.02 0.05 -0.56 -0.04 -0.05 0.52 0.04 4 1 0.17 -0.19 0.47 0.13 -0.13 0.37 -0.14 0.15 -0.40 5 1 0.17 -0.19 0.47 -0.13 0.13 -0.37 -0.14 0.15 -0.40 6 1 -0.05 0.46 0.02 -0.05 0.56 0.04 -0.05 0.52 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.01 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 37 38 39 A A A Frequencies -- 3302.7286 3303.9911 3315.7056 Red. masses -- 1.0710 1.0698 1.0843 Frc consts -- 6.8828 6.8809 7.0233 IR Inten -- 0.0000 41.6267 12.0927 Raman Activ -- 48.6738 0.0000 0.0552 Depolar (P) -- 0.6562 0.6812 0.1507 Depolar (U) -- 0.7924 0.8104 0.2620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.05 0.00 -0.01 0.11 0.01 -0.01 0.05 0.00 4 1 -0.01 0.01 -0.03 -0.02 0.02 -0.06 -0.02 0.01 -0.04 5 1 0.01 -0.01 0.03 -0.02 0.02 -0.06 -0.02 0.01 -0.04 6 1 0.00 -0.05 0.00 -0.01 0.11 0.01 -0.01 0.05 0.00 7 6 0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 8 6 0.03 -0.01 0.01 0.03 -0.01 0.01 -0.03 0.03 -0.01 9 1 0.01 0.54 0.00 0.01 0.51 0.00 0.01 0.44 0.00 10 1 -0.29 -0.16 -0.08 -0.30 -0.17 -0.09 0.23 0.13 0.06 11 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 -0.46 0.00 12 6 0.00 0.05 0.00 0.00 -0.04 0.00 0.01 -0.04 0.00 13 6 -0.03 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.03 -0.01 14 1 -0.01 -0.54 0.00 0.01 0.51 0.00 0.01 0.45 0.00 15 1 0.29 0.16 0.08 -0.30 -0.17 -0.09 0.23 0.13 0.07 16 1 0.00 -0.29 0.00 0.00 0.30 0.00 0.00 -0.48 0.00 40 41 42 A A A Frequencies -- 3315.7285 3385.4845 3385.5342 Red. masses -- 1.0830 1.1139 1.1139 Frc consts -- 7.0153 7.5221 7.5223 IR Inten -- 0.0026 0.0522 45.1676 Raman Activ -- 253.5000 153.6083 0.1775 Depolar (P) -- 0.1509 0.5933 0.5929 Depolar (U) -- 0.2622 0.7447 0.7444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 1 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 5 1 0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 7 6 0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 -0.03 0.03 -0.01 -0.04 -0.05 -0.01 -0.04 -0.06 -0.01 9 1 0.01 0.43 0.00 0.00 0.11 0.00 0.00 0.12 0.00 10 1 0.25 0.14 0.07 0.45 0.24 0.13 0.48 0.25 0.14 11 1 0.00 -0.49 0.00 -0.01 0.41 -0.01 -0.02 0.44 -0.01 12 6 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 0.03 -0.03 0.01 0.04 0.06 0.01 -0.04 -0.05 -0.01 14 1 -0.01 -0.41 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 15 1 -0.24 -0.14 -0.07 -0.48 -0.25 -0.14 0.45 0.24 0.13 16 1 0.00 0.48 0.00 0.02 -0.44 0.01 -0.01 0.41 -0.01 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 113.447091323.301841340.22835 X 0.99998 -0.00412 0.00571 Y 0.00385 0.99890 0.04670 Z -0.00589 -0.04667 0.99889 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76347 0.06545 0.06463 Rotational constants (GHZ): 15.90822 1.36382 1.34659 Zero-point vibrational energy 401688.9 (Joules/Mol) 96.00595 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.64 123.40 167.28 358.16 541.78 (Kelvin) 639.74 727.34 981.75 1071.66 1229.62 1403.66 1479.00 1511.43 1575.71 1600.10 1602.39 1669.43 1690.74 1693.95 1878.51 1981.93 2057.24 2076.96 2114.56 2116.86 2154.98 2321.91 2326.85 2369.90 2383.04 2669.81 2673.44 4601.89 4612.41 4645.21 4680.07 4751.88 4753.70 4770.55 4770.59 4870.95 4871.02 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121622 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532567 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570913 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.384 82.694 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.800 Vibrational 98.604 17.422 16.764 Vibration 1 0.598 1.968 4.116 Vibration 2 0.601 1.959 3.754 Vibration 3 0.608 1.936 3.162 Vibration 4 0.662 1.765 1.738 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.114224D-55 -55.942244 -128.811778 Total V=0 0.269478D+15 14.430523 33.227508 Vib (Bot) 0.243386D-68 -68.613704 -157.988891 Vib (Bot) 1 0.289053D+01 0.460978 1.061440 Vib (Bot) 2 0.239891D+01 0.380014 0.875015 Vib (Bot) 3 0.175922D+01 0.245321 0.564873 Vib (Bot) 4 0.784427D+00 -0.105447 -0.242801 Vib (Bot) 5 0.481308D+00 -0.317577 -0.731247 Vib (Bot) 6 0.387348D+00 -0.411898 -0.948431 Vib (Bot) 7 0.323513D+00 -0.490108 -1.128514 Vib (V=0) 0.574201D+02 1.759064 4.050394 Vib (V=0) 1 0.343346D+01 0.535732 1.233567 Vib (V=0) 2 0.295047D+01 0.469890 1.081963 Vib (V=0) 3 0.232890D+01 0.367150 0.845395 Vib (V=0) 4 0.143023D+01 0.155406 0.357835 Vib (V=0) 5 0.119402D+01 0.077010 0.177322 Vib (V=0) 6 0.113249D+01 0.054033 0.124415 Vib (V=0) 7 0.109553D+01 0.039626 0.091242 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160569D+06 5.205662 11.986480 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039920 -0.000053618 0.000043213 2 6 -0.000039954 0.000053382 -0.000043185 3 1 -0.000017057 0.000021752 -0.000007835 4 1 -0.000014739 0.000003859 -0.000023298 5 1 0.000014716 -0.000003720 0.000023278 6 1 0.000017185 -0.000021640 0.000007854 7 6 -0.000054253 0.000044009 0.000021413 8 6 0.000029298 0.000000172 -0.000017215 9 1 0.000014869 -0.000018904 0.000004354 10 1 -0.000013395 -0.000015450 -0.000008071 11 1 -0.000012056 0.000003929 0.000011838 12 6 0.000053463 -0.000044393 -0.000021603 13 6 -0.000028404 -0.000000289 0.000017589 14 1 -0.000014760 0.000018985 -0.000004365 15 1 0.000013050 0.000015754 0.000007904 16 1 0.000012116 -0.000003829 -0.000011870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054253 RMS 0.000025622 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 --- 0.00050 0.00077 0.00124 0.00452 0.01331 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04134 Eigenvalues --- 0.05656 0.06002 0.07433 0.07454 0.07906 Eigenvalues --- 0.09023 0.09845 0.10809 0.11187 0.13841 Eigenvalues --- 0.16246 0.16814 0.18340 0.20648 0.21201 Eigenvalues --- 0.24758 0.26928 0.28981 0.35449 0.47937 Eigenvalues --- 0.55989 0.63163 0.64840 0.75790 0.81830 Eigenvalues --- 0.89479 0.90956 0.93974 1.05874 1.07846 Eigenvalues --- 1.70236 1.70256 Angle between quadratic step and forces= 72.31 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 -0.000004 0.000005 -0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.02792 0.00004 0.00000 0.00009 0.00009 -1.02783 Y1 -0.32125 -0.00005 0.00000 0.00009 0.00010 -0.32115 Z1 0.99645 0.00004 0.00000 0.00021 0.00022 0.99667 X2 1.02792 -0.00004 0.00000 -0.00009 -0.00009 1.02783 Y2 0.32123 0.00005 0.00000 -0.00007 -0.00008 0.32115 Z2 -0.99646 -0.00004 0.00000 -0.00020 -0.00021 -0.99667 X3 -1.22685 -0.00002 0.00000 -0.00027 -0.00028 -1.22714 Y3 -2.35665 0.00002 0.00000 0.00019 0.00020 -2.35644 Z3 1.13769 -0.00001 0.00000 0.00022 0.00023 1.13791 X4 -0.39708 -0.00001 0.00000 0.00027 0.00029 -0.39680 Y4 0.37212 0.00000 0.00000 0.00025 0.00025 0.37237 Z4 2.82124 -0.00002 0.00000 0.00000 0.00000 2.82124 X5 0.39709 0.00001 0.00000 -0.00028 -0.00029 0.39680 Y5 -0.37216 0.00000 0.00000 -0.00021 -0.00022 -0.37237 Z5 -2.82124 0.00002 0.00000 0.00000 0.00000 -2.82124 X6 1.22684 0.00002 0.00000 0.00028 0.00030 1.22714 Y6 2.35663 -0.00002 0.00000 -0.00018 -0.00019 2.35644 Z6 -1.13771 0.00001 0.00000 -0.00020 -0.00020 -1.13791 X7 -3.53412 -0.00005 0.00000 -0.00006 -0.00006 -3.53417 Y7 0.85787 0.00004 0.00000 0.00026 0.00029 0.85816 Z7 0.31964 0.00002 0.00000 0.00037 0.00038 0.32002 X8 -5.58683 0.00003 0.00000 0.00025 0.00024 -5.58659 Y8 -0.41355 0.00000 0.00000 0.00002 0.00007 -0.41348 Z8 -0.27692 -0.00002 0.00000 -0.00018 -0.00016 -0.27708 X9 -3.57213 0.00001 0.00000 0.00004 0.00006 -3.57207 Y9 2.89268 -0.00002 0.00000 0.00020 0.00023 2.89291 Z9 0.31343 0.00000 0.00000 0.00056 0.00058 0.31401 X10 -7.31884 -0.00001 0.00000 0.00006 0.00006 -7.31879 Y10 0.51987 -0.00002 0.00000 -0.00048 -0.00042 0.51945 Z10 -0.77002 -0.00001 0.00000 -0.00054 -0.00051 -0.77052 X11 -5.62241 -0.00001 0.00000 0.00046 0.00044 -5.62197 Y11 -2.44398 0.00000 0.00000 0.00002 0.00007 -2.44392 Z11 -0.29182 0.00001 0.00000 0.00002 0.00004 -0.29177 X12 3.53412 0.00005 0.00000 0.00006 0.00005 3.53417 Y12 -0.85787 -0.00004 0.00000 -0.00026 -0.00029 -0.85816 Z12 -0.31963 -0.00002 0.00000 -0.00037 -0.00039 -0.32002 X13 5.58682 -0.00003 0.00000 -0.00024 -0.00024 5.58659 Y13 0.41356 0.00000 0.00000 -0.00004 -0.00009 0.41348 Z13 0.27692 0.00002 0.00000 0.00018 0.00015 0.27708 X14 3.57215 -0.00001 0.00000 -0.00005 -0.00008 3.57207 Y14 -2.89267 0.00002 0.00000 -0.00020 -0.00023 -2.89291 Z14 -0.31341 0.00000 0.00000 -0.00058 -0.00060 -0.31401 X15 7.31884 0.00001 0.00000 -0.00006 -0.00006 7.31879 Y15 -0.51984 0.00002 0.00000 0.00045 0.00039 -0.51945 Z15 0.77003 0.00001 0.00000 0.00052 0.00049 0.77052 X16 5.62240 0.00001 0.00000 -0.00045 -0.00043 5.62197 Y16 2.44400 0.00000 0.00000 -0.00004 -0.00009 2.44392 Z16 0.29181 -0.00001 0.00000 -0.00001 -0.00003 0.29177 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-5.009766D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RHF\3-21G\C6H10\SCAN-USER-1\11-Mar-2013\0\\# freq hf/3-21g geom=connectivity\\hexadiene-anti2-freq\\0,1\C,-0.54395 4,-0.169998,0.5273\C,0.543954,0.169989,-0.527304\H,-0.649223,-1.247084 ,0.602038\H,-0.210128,0.196919,1.492935\H,0.210132,-0.196937,-1.492937 \H,0.649216,1.247075,-0.602049\C,-1.870175,0.453964,0.169144\C,-2.9564 22,-0.218839,-0.14654\H,-1.890292,1.530738,0.165862\H,-3.872965,0.2751 02,-0.407476\H,-2.975253,-1.293301,-0.154423\C,1.870178,-0.453963,-0.1 69141\C,2.95642,0.218848,0.146541\H,1.8903,-1.530737,-0.165851\H,3.872 965,-0.275087,0.407484\H,2.975245,1.29331,0.154417\\Version=EM64L-G09R evC.01\State=1-A\HF=-231.6925352\RMSD=4.053e-09\RMSF=2.562e-05\ZeroPoi nt=0.1529952\Thermal=0.1599686\Dipole=-0.0000005,-0.0000006,0.0000008\ DipoleDeriv=0.0066874,0.0071171,0.0011963,0.0438182,0.0872443,0.014759 6,-0.0173316,0.0209458,0.1499316,0.0066881,0.0071177,0.0011961,0.04381 76,0.0872436,0.0147596,-0.017331,0.0209478,0.1499317,0.0220798,-0.0215 432,0.012314,0.0130639,-0.1352122,0.0468587,-0.0007898,-0.0036683,0.05 08683,-0.0025078,-0.0232942,-0.0643843,0.0117501,0.0524109,-0.066964,- 0.0484177,-0.0422609,-0.106233,-0.0025079,-0.0232953,-0.0643837,0.0117 495,0.0524101,-0.0669655,-0.0484167,-0.0422618,-0.1062327,0.0220802,-0 .0215422,0.0123136,0.0130651,-0.1352118,0.0468598,-0.0007905,-0.003667 4,0.0508683,0.1439578,0.0359256,0.0922772,-0.1298097,0.1261703,0.00862 48,0.1765206,0.0179245,-0.1975513,-0.1616411,-0.0703452,0.0908417,-0.0 211665,0.0751077,-0.0227804,0.060886,-0.0201898,-0.34383,0.0187884,-0. 0098216,-0.0330395,0.028098,-0.1185312,0.0014469,-0.0532588,0.0065287, 0.1335461,-0.0908074,0.0488649,-0.0678601,0.0671366,0.0197742,0.020333 7,-0.0900148,0.0122198,0.158867,0.063442,0.0330959,-0.0313454,-0.01289 08,-0.1069636,-0.0022791,-0.0275943,0.0084995,0.1544011,0.1439583,0.03 59268,0.092278,-0.1298082,0.1261709,0.0086231,0.1765213,0.0179221,-0.1 97551,-0.1616407,-0.0703458,0.0908433,-0.0211677,0.0751063,-0.022783,0 .0608882,-0.0201921,-0.3438289,0.0187887,-0.0098211,-0.0330398,0.02809 84,-0.1185312,0.0014485,-0.0532593,0.0065304,0.1335458,-0.0908079,0.04 8864,-0.0678613,0.0671356,0.0197751,0.0203346,-0.0900166,0.0122206,0.1 588661,0.0634421,0.0330967,-0.031346,-0.0128901,-0.1069632,-0.0022774, -0.027595,0.008501,0.1544009\Polar=85.8011509,10.6731038,54.9053308,11 .1672518,2.5248818,32.6422338\PolarDeriv=-9.0167415,-3.0600436,0.90940 99,2.3093362,-0.2398491,-2.8431296,-4.4276166,-0.0113594,5.4358363,-0. 2531061,-1.2978852,-2.4196086,9.6508489,0.5316623,0.0201979,-5.556873, -2.2474161,-4.2422603,9.0166902,3.0600673,-0.9093668,-2.3093578,0.2398 559,2.843108,4.4276074,0.0114072,-5.4358152,0.2531194,1.2979363,2.4196 414,-9.6508819,-0.5316392,-0.0201439,5.5568451,2.2474507,4.2422506,-0. 5339584,-1.7702656,-0.4423376,-0.1616219,0.1266569,0.4237036,-0.701315 3,0.0653058,-6.4150834,0.12763,1.2440278,-0.3690674,-1.0155539,0.21505 21,0.3705687,0.4015601,-1.7274256,1.1999761,2.7585651,1.2454445,0.0099 533,2.1643476,0.1883728,1.4669507,1.6239429,0.4929787,0.4908572,0.0944 214,2.194532,1.2907209,0.0972888,-0.029914,0.3694224,1.9255704,1.39833 26,7.5840923,-2.7585271,-1.2454721,-0.009963,-2.1643399,-0.1883761,-1. 4669357,-1.623948,-0.4929858,-0.4908989,-0.094433,-2.19455,-1.2907542, -0.0972617,0.0299012,-0.3694422,-1.9255439,-1.3983821,-7.5840803,0.533 9337,1.7702639,0.4423172,0.1616143,-0.1266543,-0.4237028,0.7013361,-0. 0653336,6.415052,-0.1276228,-1.2440574,0.3690722,1.0155578,-0.2150471, -0.3705894,-0.4015672,1.727426,-1.2000039,11.5609236,5.2521567,1.03564 18,0.2314731,0.1180549,-0.584068,6.2960675,2.3050405,-3.6802126,1.1264 849,0.7559827,0.9750679,-1.1016665,0.1796686,0.467297,6.6995622,3.6912 943,3.6606937,-9.5141627,-5.7486632,-1.1493748,0.5319914,-0.3269989,0. 7362273,-8.5073131,-1.8773996,2.2333527,-1.7034818,-0.4211181,-0.65038 15,1.9104619,-0.5283573,-0.2832522,-7.545503,-3.6563584,-3.6446849,0.8 425152,1.5432496,-0.4359296,0.5582627,-0.0341607,0.163043,0.5750273,-0 .6361466,8.068705,0.0167591,0.1582447,0.2993789,1.2024823,0.0161719,-0 .0914073,-1.0549326,1.3822379,-0.3943388,-9.5153349,1.9004843,-0.90114 28,-2.02287,0.1283731,-0.5351405,3.0534207,-2.9330549,0.6271198,0.6645 591,-0.7220823,0.457554,-2.2977984,0.1918995,-0.2646945,-1.5785561,1.2 878789,-0.8338076,-2.0753897,-1.5595494,-0.2120776,-0.671827,0.0446485 ,-0.0804944,-0.939135,-2.0268528,-7.5368225,-0.1222575,-0.3896197,-0.3 287805,-0.8040913,0.021701,-0.0225537,0.2839428,-1.5804404,0.3134052,- 11.5607842,-5.2521991,-1.0357049,-0.2314315,-0.1180419,0.5840823,-6.29 60951,-2.3051188,3.6801727,-1.1265205,-0.7560535,-0.9750914,1.1017197, -0.1796966,-0.4673828,-6.6995103,-3.6913401,-3.6606717,9.5140448,5.748 6868,1.1494468,-0.5320553,0.3269848,-0.7362485,8.5073215,1.8774904,-2. 2333168,1.7035329,0.4211721,0.6504071,-1.910566,0.5283869,0.2833222,7. 5454329,3.6564159,3.6446443,-0.8424942,-1.5432629,0.4359527,-0.5582564 ,0.0341543,-0.1630452,-0.5750455,0.6361767,-8.0687109,-0.0167594,-0.15 8196,-0.2993733,-1.2024854,-0.0161744,0.091449,1.0549331,-1.3822318,0. 3943657,9.5153582,-1.9004473,0.9011251,2.0229113,-0.1283719,0.5351523, -3.0533839,2.93303,-0.62708,-0.6645705,0.7220808,-0.4575597,2.2978502, -0.1919029,0.2646834,1.5785853,-1.287874,0.8338479,2.075362,1.5595499, 0.2120505,0.6718229,-0.0446483,0.0804975,0.9391291,2.0268223,7.5368446 ,0.1222451,0.3895859,0.3287741,0.8040953,-0.0217122,0.0225254,-0.28394 6,1.5804323,-0.3134284\HyperPolar=0.0003353,0.0001684,-0.000267,-0.000 0091,0.0003469,-0.0001096,-0.0002364,0.0001926,-0.0001986,0.0001234\PG =C01 [X(C6H10)]\NImag=0\\0.49242363,0.02019446,0.65959178,0.06371633,0 .03380955,0.56588332,-0.11074330,-0.00980744,0.03416386,0.49242280,-0. 00980752,-0.10038829,0.01454620,0.02019379,0.65959323,0.03416384,0.014 54632,-0.12441572,0.06371579,0.03380933,0.56588287,-0.06085820,-0.0302 9087,0.00012892,-0.00520507,-0.02859811,0.00265131,0.07213863,-0.02685 496,-0.33315338,0.01539305,-0.00076773,-0.00738891,0.00062756,0.029424 59,0.36510102,-0.00031772,0.01420552,-0.06039145,0.00466180,0.02866298 ,-0.00285444,-0.00293842,-0.01852149,0.06158021,-0.08074695,-0.0286422 9,-0.07971831,0.00510658,0.00978601,0.02864443,-0.00163957,-0.00115367 ,-0.00303721,0.09635578,-0.02797596,-0.09621503,-0.08556224,0.00143535 ,0.00318906,0.00940989,-0.01187162,-0.01295650,-0.03536026,0.03131577, 0.09778297,-0.07692385,-0.08550156,-0.27360942,-0.00544330,-0.00967215 ,-0.02701079,0.00125155,0.00034115,0.00367020,0.08284303,0.09366082,0. 30197439,0.00510652,0.00978616,0.02864440,-0.08074634,-0.02864255,-0.0 7971718,0.00112597,0.00016978,-0.00124753,-0.00376662,-0.00135754,0.00 409890,0.09635502,0.00143530,0.00318910,0.00940998,-0.02797621,-0.0962 1659,-0.08556411,0.00083479,0.00059402,0.00016294,-0.00135756,0.000534 76,0.00174964,0.03131621,0.09778471,-0.00544322,-0.00967231,-0.0270107 9,-0.07692278,-0.08550334,-0.27360842,-0.00064265,0.00067272,0.0007474 6,0.00409892,0.00174962,-0.00243118,0.08284185,0.09366276,0.30197333,- 0.00520500,-0.02859816,0.00265145,-0.06085775,-0.03028908,0.00012902,- 0.00332105,-0.00053161,0.00400688,0.00112593,0.00083479,-0.00064263,-0 .00163949,-0.01187147,0.00125162,0.07213828,-0.00076772,-0.00738895,0. 00062761,-0.02685327,-0.33315400,0.01539485,-0.00053160,0.00125362,0.0 0102517,0.00016976,0.00059399,0.00067272,-0.00115361,-0.01295681,0.000 34128,0.02942275,0.36510160,0.00466165,0.02866294,-0.00285452,-0.00031 760,0.01420739,-0.06039166,0.00400684,0.00102515,-0.00332627,-0.001247 53,0.00016292,0.00074743,-0.00303699,-0.03536018,0.00367044,-0.0029385 1,-0.01852354,0.06158034,-0.17654675,0.04655803,-0.02768541,-0.0360529 0,0.01124003,-0.00389487,0.00041104,-0.00172170,0.00097820,-0.01553659 ,0.00523866,-0.00319936,0.00238897,0.00046988,-0.00202203,0.00134615,0 .00051171,-0.00140260,0.80009664,0.03712417,-0.13187711,0.01083861,-0. 00891142,0.00650301,-0.00416760,0.03957934,-0.01861240,0.00988281,-0.0 1453277,0.00754710,-0.00331222,0.00088352,-0.00021011,-0.00025219,-0.0 0155782,0.00017368,0.00005975,0.17536175,0.78142219,-0.02877082,0.0142 6630,-0.10041838,0.02441865,-0.01429669,0.00849697,-0.00257049,0.00011 492,-0.00114858,-0.03342914,0.01743358,-0.00493170,0.00062137,-0.00046 357,0.00111948,-0.00063176,-0.00027692,0.00074467,0.16816201,0.0512923 8,0.24657033,-0.03066192,-0.01999383,-0.01158718,-0.00002072,0.0019760 3,-0.00336268,0.00176346,-0.00115541,0.00054230,-0.00315646,0.00179686 ,-0.00045901,0.00009297,0.00020949,0.00064078,-0.00018576,-0.00027865, 0.00013306,-0.48527982,-0.21920466,-0.11867036,0.86864527,0.01570221,0 .01426849,0.00443794,0.00309762,-0.00182054,0.00116808,0.00085875,0.00 192186,0.00023495,0.00397920,-0.00120898,0.00144694,-0.00050349,0.0000 1354,0.00019741,0.00031379,0.00042797,-0.00010912,-0.22107777,-0.27957 090,-0.06415381,0.11398543,0.78800679,-0.01207896,-0.00581737,0.007397 85,-0.00006579,0.00119584,-0.00198996,0.00081016,-0.00049236,-0.000324 31,-0.00015198,-0.00002300,-0.00022587,-0.00057481,0.00010493,0.000816 84,-0.00014951,-0.00014130,0.00001062,-0.11896623,-0.06341324,-0.10686 561,0.20692944,0.03474333,0.20803051,0.00044701,0.03259425,-0.00083147 ,0.00200149,0.00054232,-0.00054873,-0.00519388,0.00227012,-0.00160729, 0.00096182,-0.00077886,-0.00029494,-0.00006864,-0.00001562,0.00014668, -0.00053182,-0.00068958,0.00038218,-0.06838109,0.01016277,-0.00359164, 0.00389380,-0.03649567,-0.00208408,0.06944540,-0.00244939,-0.01227316, -0.00016073,-0.00017944,-0.00018923,-0.00000850,0.00222027,0.00037336, 0.00072987,0.00038168,0.00043496,0.00074163,0.00003689,-0.00008780,-0. 00002955,0.00067392,0.00057621,-0.00041644,0.00356130,-0.36008723,-0.0 0062303,0.00339424,-0.01739756,0.00089503,-0.00470273,0.38640194,-0.00 105857,0.00961115,0.00440677,-0.00042085,-0.00017356,-0.00000347,-0.00 206346,0.00096603,0.00102207,0.00096164,-0.00032415,0.00027656,0.00010 748,-0.00011000,-0.00018420,0.00010326,-0.00004390,0.00018196,-0.00394 611,0.00155622,-0.05487702,-0.00202179,-0.01076775,0.00994535,0.010361 47,-0.00004256,0.03592677,0.00010205,-0.00415405,-0.00472287,0.0002313 7,0.00008506,-0.00026707,0.00044249,-0.00004480,0.00017086,-0.00168186 ,0.00054081,-0.00026803,0.00000172,0.00002822,0.00012509,-0.00008175,- 0.00005729,0.00001791,-0.02293330,0.01950167,-0.00859053,-0.28520899,0 .11648797,-0.06765073,0.00024698,-0.00056077,0.00299564,0.30530493,-0. 00164020,-0.00214624,-0.00047230,-0.00025766,0.00043801,-0.00020861,-0 .00023683,0.00048220,-0.00012795,-0.00035863,0.00038677,-0.00021986,-0 .00001753,-0.00004305,0.00008386,0.00005299,-0.00000520,-0.00003827,-0 .02249851,0.01357666,-0.00633661,0.12556879,-0.13852954,0.03561132,0.0 0015685,0.00156304,0.00010628,-0.12961090,0.13605435,-0.00356103,-0.00 097381,0.01476546,-0.00264819,0.00126555,-0.00133653,0.00023233,-0.000 13150,-0.00004059,0.00223629,-0.00082844,0.00008847,0.00004511,0.00007 680,-0.00017387,-0.00000648,-0.00009778,-0.00001160,-0.00923144,0.0055 3186,0.00523899,-0.06747477,0.03301868,-0.06723312,0.00298533,-0.00009 461,-0.00927152,0.07828682,-0.03675608,0.05290688,0.00094953,-0.001616 92,0.00343431,-0.00042581,0.00012740,-0.00012060,-0.00033017,0.0007501 5,-0.00028560,0.00060622,0.00014053,0.00010437,-0.00004328,-0.00001077 ,0.00004278,0.00011953,0.00012909,-0.00005683,0.00369621,-0.03567121,- 0.00194694,-0.06927249,0.00285563,-0.00581753,-0.00291121,-0.00251999, -0.00490315,0.00365713,0.02897417,-0.00021247,0.06409376,0.00138756,0. 00117624,0.00050112,-0.00009706,0.00028528,-0.00015206,-0.00106845,0.0 0116224,-0.00030078,0.00009647,0.00028822,0.00000620,-0.00008340,-0.00 004991,0.00008718,0.00019683,0.00005026,-0.00008967,0.00321491,-0.0183 2022,0.00094321,-0.00577723,-0.36674566,-0.00246495,-0.00247859,0.0001 4202,-0.00070010,-0.00214152,-0.01170453,-0.00064910,0.00682785,0.3937 1016,0.00303896,-0.00083315,-0.00979534,0.00128953,-0.00029485,0.00087 517,-0.00028359,0.00041860,0.00025218,-0.00151302,0.00010244,-0.000108 01,0.00011366,-0.00002932,-0.00001837,0.00010198,0.00014605,-0.0001121 0,-0.00191073,-0.01030222,0.00917855,-0.00571463,0.00036855,-0.0502914 9,-0.00486299,-0.00078243,0.01262601,-0.00027154,0.00821772,0.00455011 ,0.00969817,0.00274679,0.03315251,-0.03605294,0.01123988,-0.00389496,- 0.17654695,0.04655743,-0.02768583,0.00134617,0.00051167,-0.00140258,0. 00238895,0.00046991,-0.00202208,-0.01553645,0.00523844,-0.00319939,0.0 0041084,-0.00172160,0.00097817,-0.00279766,-0.00145304,0.00345791,-0.0 0019420,0.00048872,-0.00017074,-0.00007960,0.00024870,-0.00002574,-0.0 0002758,-0.00009053,-0.00037815,-0.00010952,-0.00005214,0.00023526,0.8 0009509,-0.00891142,0.00650296,-0.00416763,0.03712351,-0.13187650,0.01 083877,-0.00155778,0.00017364,0.00005972,0.00088355,-0.00021006,-0.000 25222,-0.01453315,0.00754714,-0.00331236,0.03957940,-0.01861205,0.0098 8301,-0.00145304,-0.00177783,0.00292522,-0.00088985,0.00090586,-0.0002 9358,-0.00022108,0.00046975,-0.00011681,-0.00012732,-0.00011631,-0.000 54531,-0.00004405,-0.00002611,0.00031628,0.17536422,0.78142486,0.02441 872,-0.01429656,0.00849705,-0.02877132,0.01426647,-0.10041865,-0.00063 174,-0.00027689,0.00074462,0.00062141,-0.00046358,0.00111952,-0.033429 17,0.01743329,-0.00493187,-0.00257076,0.00011502,-0.00114865,0.0034579 4,0.00292526,-0.00423623,0.00130936,-0.00080367,0.00082341,-0.00007282 ,-0.00028991,0.00001006,0.00021856,0.00017152,0.00071369,0.00008665,0. 00009707,-0.00041865,0.16816226,0.05129027,0.24657054,-0.00002073,0.00 197603,-0.00336268,-0.03066186,-0.01999416,-0.01158716,-0.00018577,-0. 00027865,0.00013307,0.00009297,0.00020949,0.00064077,-0.00315650,0.001 79684,-0.00045905,0.00176347,-0.00115539,0.00054231,-0.00019420,-0.000 88986,0.00130935,-0.00034102,0.00031668,-0.00007327,-0.00001588,0.0000 9550,-0.00007217,-0.00005828,-0.00003629,-0.00021442,0.00000004,-0.000 00711,0.00009535,-0.48527807,-0.21920741,-0.11866987,0.86864278,0.0030 9761,-0.00182050,0.00116805,0.01570189,0.01426847,0.00443785,0.0003137 9,0.00042796,-0.00010911,-0.00050349,0.00001353,0.00019742,0.00397919, -0.00120893,0.00144695,0.00085875,0.00192186,0.00023494,0.00048872,0.0 0090585,-0.00080365,0.00031667,-0.00029657,0.00005849,-0.00008748,-0.0 0002392,0.00005835,0.00005596,0.00003822,0.00017303,0.00002247,0.00001 094,-0.00007140,-0.22108057,-0.27957464,-0.06415409,0.11398884,0.78800 926,-0.00006582,0.00119584,-0.00199000,-0.01207914,-0.00581754,0.00739 781,-0.00014951,-0.00014129,0.00001062,-0.00057480,0.00010492,0.000816 85,-0.00015201,-0.00002299,-0.00022588,0.00081017,-0.00049238,-0.00032 431,-0.00017075,-0.00029359,0.00082342,-0.00007327,0.00005850,0.000058 15,0.00002110,0.00003452,-0.00004640,0.00003698,-0.00000284,-0.0001478 6,-0.00001403,0.00000519,0.00004189,-0.11896584,-0.06341355,-0.1068653 0,0.20693048,0.03474116,0.20803126,0.00200148,0.00054229,-0.00054872,0 .00044686,0.03259433,-0.00083173,-0.00053182,-0.00068957,0.00038217,-0 .00006864,-0.00001562,0.00014669,0.00096182,-0.00077886,-0.00029493,-0 .00519390,0.00227007,-0.00160733,-0.00007960,-0.00022108,-0.00007282,- 0.00001588,-0.00008749,0.00002110,0.00020807,-0.00023360,0.00002556,0. 00001929,-0.00000183,-0.00000487,-0.00004174,-0.00002125,-0.00002348,- 0.06838117,0.01016412,-0.00359173,0.00389399,-0.03649554,-0.00208383,0 .06944543,-0.00017943,-0.00018922,-0.00000851,-0.00244931,-0.01227295, -0.00016062,0.00067391,0.00057620,-0.00041643,0.00003690,-0.00008781,- 0.00002956,0.00038168,0.00043496,0.00074163,0.00222022,0.00037340,0.00 072987,0.00024871,0.00046974,-0.00028991,0.00009550,-0.00002392,0.0000 3452,-0.00023360,0.00006814,0.00000992,0.00000266,0.00001215,0.0000549 8,0.00003075,0.00001733,-0.00001820,0.00356264,-0.36008685,-0.00062079 ,0.00339435,-0.01739779,0.00089523,-0.00470420,0.38640161,-0.00042084, -0.00017355,-0.00000346,-0.00105861,0.00961132,0.00440671,0.00010325,- 0.00004391,0.00018196,0.00010747,-0.00011000,-0.00018421,0.00096164,-0 .00032415,0.00027655,-0.00206349,0.00096602,0.00102205,-0.00002575,-0. 00011681,0.00001006,-0.00007217,0.00005835,-0.00004640,0.00002556,0.00 000992,-0.00002753,-0.00003875,-0.00001223,-0.00000646,-0.00000444,-0. 00001689,0.00002105,-0.00394617,0.00155850,-0.05487711,-0.00202178,-0. 01076765,0.00994541,0.01036158,-0.00004510,0.03592686,0.00023138,0.000 08505,-0.00026707,0.00010210,-0.00415407,-0.00472288,-0.00008175,-0.00 005729,0.00001791,0.00000173,0.00002822,0.00012510,-0.00168188,0.00054 080,-0.00026804,0.00044249,-0.00004479,0.00017086,-0.00002758,-0.00012 732,0.00021855,-0.00005828,0.00005596,0.00003698,0.00001929,0.00000266 ,-0.00003875,-0.00002055,-0.00000178,-0.00004066,0.00000636,-0.0000039 0,-0.00000167,-0.02293330,0.01950140,-0.00859076,-0.28520857,0.1164859 5,-0.06765212,0.00024696,-0.00056076,0.00299568,0.30530462,-0.00025767 ,0.00043802,-0.00020862,-0.00164021,-0.00214627,-0.00047221,0.00005299 ,-0.00000520,-0.00003827,-0.00001752,-0.00004305,0.00008386,-0.0003586 3,0.00038676,-0.00021986,-0.00023683,0.00048220,-0.00012795,-0.0000905 4,-0.00011631,0.00017152,-0.00003629,0.00003822,-0.00000284,-0.0000018 3,0.00001215,-0.00001223,-0.00000178,-0.00000649,-0.00002765,-0.000002 12,-0.00000005,0.00001170,-0.02249875,0.01357663,-0.00633678,0.1255668 1,-0.13852767,0.03561173,0.00015686,0.00156304,0.00010622,-0.12960869, 0.13605232,-0.00264819,0.00126553,-0.00133652,-0.00356103,-0.00097374, 0.01476543,-0.00000648,-0.00009779,-0.00001159,0.00004511,0.00007680,- 0.00017388,0.00223629,-0.00082843,0.00008848,0.00023234,-0.00013150,-0 .00004059,-0.00037816,-0.00054531,0.00071368,-0.00021442,0.00017303,-0 .00014785,-0.00000487,0.00005498,-0.00000646,-0.00004066,-0.00002765,- 0.00012117,-0.00001341,-0.00001662,0.00007912,-0.00923140,0.00553182,0 .00523895,-0.06747627,0.03301908,-0.06723420,0.00298535,-0.00009468,-0 .00927151,0.07828845,-0.03675654,0.05290806,-0.00042582,0.00012739,-0. 00012060,0.00094952,-0.00161690,0.00343435,0.00011952,0.00012909,-0.00 005683,-0.00004328,-0.00001078,0.00004277,0.00060622,0.00014053,0.0001 0437,-0.00033017,0.00075014,-0.00028560,-0.00010952,-0.00004405,0.0000 8665,0.00000004,0.00002247,-0.00001403,-0.00004174,0.00003075,-0.00000 444,0.00000636,-0.00000212,-0.00001341,0.00000546,0.00000704,0.0000087 5,0.00369639,-0.03567110,-0.00194673,-0.06927238,0.00285725,-0.0058176 0,-0.00291115,-0.00252004,-0.00490318,0.00365698,0.02897419,-0.0002126 6,0.06409358,-0.00009706,0.00028528,-0.00015206,0.00138758,0.00117624, 0.00050107,0.00019683,0.00005026,-0.00008967,-0.00008339,-0.00004991,0 .00008719,0.00009646,0.00028822,0.00000619,-0.00106846,0.00116223,-0.0 0030079,-0.00005214,-0.00002612,0.00009707,-0.00000711,0.00001095,0.00 000518,-0.00002126,0.00001733,-0.00001689,-0.00000390,-0.00000005,-0.0 0001662,0.00000704,0.00000381,0.00000343,0.00321502,-0.01832047,0.0009 4339,-0.00577568,-0.36674608,-0.00246291,-0.00247863,0.00014198,-0.000 70005,-0.00214143,-0.01170430,-0.00064900,0.00682614,0.39371063,0.0012 8953,-0.00029484,0.00087516,0.00303897,-0.00083320,-0.00979533,0.00010 198,0.00014605,-0.00011211,0.00011367,-0.00002932,-0.00001837,-0.00151 302,0.00010243,-0.00010801,-0.00028359,0.00041860,0.00025218,0.0002352 7,0.00031628,-0.00041864,0.00009534,-0.00007140,0.00004189,-0.00002348 ,-0.00001820,0.00002105,-0.00000167,0.00001170,0.00007912,0.00000874,0 .00000343,-0.00003264,-0.00191070,-0.01030214,0.00917863,-0.00571465,0 .00037059,-0.05029148,-0.00486301,-0.00078237,0.01262600,-0.00027157,0 .00821792,0.00455004,0.00969820,0.00274448,0.03315250\\-0.00003992,0.0 0005362,-0.00004321,0.00003995,-0.00005338,0.00004318,0.00001706,-0.00 002175,0.00000783,0.00001474,-0.00000386,0.00002330,-0.00001472,0.0000 0372,-0.00002328,-0.00001719,0.00002164,-0.00000785,0.00005425,-0.0000 4401,-0.00002141,-0.00002930,-0.00000017,0.00001721,-0.00001487,0.0000 1890,-0.00000435,0.00001339,0.00001545,0.00000807,0.00001206,-0.000003 93,-0.00001184,-0.00005346,0.00004439,0.00002160,0.00002840,0.00000029 ,-0.00001759,0.00001476,-0.00001899,0.00000437,-0.00001305,-0.00001575 ,-0.00000790,-0.00001212,0.00000383,0.00001187\\\@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 0 minutes 33.5 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 20:45:02 2013.