Entering Link 1 = C:\G09W\l1.exe PID= 3184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 06-Dec-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\anti2freq0K.chk -------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity temperature=0.01 -------------------------------------------------------- 1/10=4,30=1,38=1,57=2,112=-9999/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------- anti2 frequency --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.87946 -0.44105 -0.18057 C -2.99918 0.20317 0.15032 H -3.03687 1.28939 0.20996 H -3.9224 -0.32655 0.3701 C 1.87946 0.44105 0.18057 C 2.99918 -0.20317 -0.15032 H 3.03687 -1.28939 -0.20996 H 3.9224 0.32655 -0.3701 H -1.89033 -1.53194 -0.22553 H 1.89033 1.53194 0.22553 C -0.5603 0.21214 -0.4901 H -0.67351 1.30407 -0.47004 H -0.2436 -0.05324 -1.50924 C 0.5603 -0.21214 0.4901 H 0.2436 0.05324 1.50924 H 0.67351 -1.30407 0.47004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879457 -0.441047 -0.180567 2 6 0 -2.999176 0.203170 0.150324 3 1 0 -3.036871 1.289389 0.209955 4 1 0 -3.922396 -0.326545 0.370100 5 6 0 1.879457 0.441047 0.180567 6 6 0 2.999176 -0.203170 -0.150324 7 1 0 3.036870 -1.289389 -0.209956 8 1 0 3.922396 0.326545 -0.370100 9 1 0 -1.890330 -1.531935 -0.225530 10 1 0 1.890330 1.531935 0.225531 11 6 0 -0.560299 0.212141 -0.490102 12 1 0 -0.673514 1.304072 -0.470038 13 1 0 -0.243597 -0.053239 -1.509236 14 6 0 0.560299 -0.212142 0.490103 15 1 0 0.243597 0.053239 1.509236 16 1 0 0.673514 -1.304072 0.470038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333520 0.000000 3 H 2.118141 1.088507 0.000000 4 H 2.118949 1.086846 1.849606 0.000000 5 C 3.877879 4.884523 4.989071 5.855478 0.000000 6 C 4.884523 6.019612 6.228274 6.942206 1.333520 7 H 4.989070 6.228273 6.611864 7.049462 2.118141 8 H 5.855478 6.942206 7.049463 7.906654 2.118949 9 H 1.091868 2.093178 3.076373 2.436603 4.274209 10 H 4.274210 5.067400 4.933192 6.104313 1.091868 11 C 1.504209 2.521576 2.789973 3.511955 2.540591 12 H 2.140919 2.646798 2.459281 3.730949 2.772320 13 H 2.142847 3.226934 3.544100 4.140068 2.758099 14 C 2.540591 3.599694 3.908032 4.485760 1.504210 15 H 2.758099 3.519190 3.738672 4.335593 2.142847 16 H 2.772320 3.982794 4.534384 4.699780 2.140919 6 7 8 9 10 6 C 0.000000 7 H 1.088507 0.000000 8 H 1.086846 1.849607 0.000000 9 H 5.067400 4.933191 6.104313 0.000000 10 H 2.093178 3.076373 2.436603 4.887141 0.000000 11 C 3.599694 3.908030 4.485760 2.209249 2.873947 12 H 3.982794 4.534383 4.699780 3.095700 2.666277 13 H 3.519190 3.738671 4.335593 2.558549 3.174246 14 C 2.521577 2.789973 3.511955 2.873946 2.209250 15 H 3.226934 3.544100 4.140068 3.174245 2.558548 16 H 2.646798 2.459280 3.730949 2.666277 3.095700 11 12 13 14 15 11 C 0.000000 12 H 1.097968 0.000000 13 H 1.099709 1.762684 0.000000 14 C 1.548082 2.177859 2.160753 0.000000 15 H 2.160752 2.514598 3.059390 1.099709 0.000000 16 H 2.177858 3.082311 2.514598 1.097967 1.762684 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 -1.879457 -0.441047 -0.180567 2 6 0 -2.999176 0.203170 0.150324 3 1 0 -3.036871 1.289389 0.209955 4 1 0 -3.922396 -0.326545 0.370100 5 6 0 1.879457 0.441047 0.180567 6 6 0 2.999176 -0.203170 -0.150324 7 1 0 3.036870 -1.289389 -0.209956 8 1 0 3.922396 0.326545 -0.370100 9 1 0 -1.890330 -1.531935 -0.225530 10 1 0 1.890330 1.531935 0.225531 11 6 0 -0.560299 0.212141 -0.490102 12 1 0 -0.673514 1.304072 -0.470038 13 1 0 -0.243597 -0.053239 -1.509236 14 6 0 0.560299 -0.212142 0.490103 15 1 0 0.243597 0.053239 1.509236 16 1 0 0.673514 -1.304072 0.470038 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772966 1.3347686 1.3143445 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4859216069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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) (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=19752259. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 13 cycles Convg = 0.2419D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19461511. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.87D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.31D-08 4.22D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.61D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D-14 1.41D-08. Inverted reduced A of dimension 259 with in-core refinement. Isotropic polarizability for W= 0.000000 63.29 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) (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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828 Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770392 0.684987 -0.035268 -0.024702 0.003959 -0.000045 2 C 0.684987 5.007051 0.368717 0.365379 -0.000045 -0.000001 3 H -0.035268 0.368717 0.574892 -0.043773 -0.000008 0.000000 4 H -0.024702 0.365379 -0.043773 0.568439 0.000002 0.000000 5 C 0.003959 -0.000045 -0.000008 0.000002 4.770392 0.684987 6 C -0.000045 -0.000001 0.000000 0.000000 0.684987 5.007051 7 H -0.000008 0.000000 0.000000 0.000000 -0.035268 0.368717 8 H 0.000002 0.000000 0.000000 0.000000 -0.024702 0.365379 9 H 0.367101 -0.047489 0.006120 -0.008201 0.000030 0.000000 10 H 0.000030 0.000000 0.000000 0.000000 0.367101 -0.047489 11 C 0.388361 -0.032343 -0.012413 0.004904 -0.041030 -0.001595 12 H -0.037947 -0.006775 0.007093 0.000054 -0.002065 0.000082 13 H -0.032391 0.000816 0.000154 -0.000207 0.000502 0.001651 14 C -0.041030 -0.001595 0.000191 -0.000103 0.388361 -0.032343 15 H 0.000502 0.001651 0.000066 -0.000051 -0.032391 0.000816 16 H -0.002065 0.000082 0.000020 0.000005 -0.037947 -0.006775 7 8 9 10 11 12 1 C -0.000008 0.000002 0.367101 0.000030 0.388361 -0.037947 2 C 0.000000 0.000000 -0.047489 0.000000 -0.032343 -0.006775 3 H 0.000000 0.000000 0.006120 0.000000 -0.012413 0.007093 4 H 0.000000 0.000000 -0.008201 0.000000 0.004904 0.000054 5 C -0.035268 -0.024702 0.000030 0.367101 -0.041030 -0.002065 6 C 0.368717 0.365379 0.000000 -0.047489 -0.001595 0.000082 7 H 0.574892 -0.043773 0.000000 0.006120 0.000191 0.000020 8 H -0.043773 0.568439 0.000000 -0.008201 -0.000103 0.000005 9 H 0.000000 0.000000 0.610143 0.000006 -0.056899 0.005400 10 H 0.006120 -0.008201 0.000006 0.610143 -0.002107 0.004042 11 C 0.000191 -0.000103 -0.056899 -0.002107 5.054533 0.367802 12 H 0.000020 0.000005 0.005400 0.004042 0.367802 0.597703 13 H 0.000066 -0.000051 -0.001951 -0.000168 0.363104 -0.035495 14 C -0.012413 0.004904 -0.002107 -0.056899 0.351928 -0.038447 15 H 0.000154 -0.000207 -0.000168 -0.001951 -0.044004 -0.004591 16 H 0.007093 0.000054 0.004042 0.005400 -0.038447 0.005350 13 14 15 16 1 C -0.032391 -0.041030 0.000502 -0.002065 2 C 0.000816 -0.001595 0.001651 0.000082 3 H 0.000154 0.000191 0.000066 0.000020 4 H -0.000207 -0.000103 -0.000051 0.000005 5 C 0.000502 0.388361 -0.032391 -0.037947 6 C 0.001651 -0.032343 0.000816 -0.006775 7 H 0.000066 -0.012413 0.000154 0.007093 8 H -0.000051 0.004904 -0.000207 0.000054 9 H -0.001951 -0.002107 -0.000168 0.004042 10 H -0.000168 -0.056899 -0.001951 0.005400 11 C 0.363104 0.351928 -0.044004 -0.038447 12 H -0.035495 -0.038447 -0.004591 0.005350 13 H 0.596271 -0.044004 0.006301 -0.004591 14 C -0.044004 5.054532 0.363104 0.367802 15 H 0.006301 0.363104 0.596271 -0.035495 16 H -0.004591 0.367802 -0.035495 0.597702 Mulliken atomic charges: 1 1 C -0.041879 2 C -0.340435 3 H 0.134209 4 H 0.138254 5 C -0.041879 6 C -0.340435 7 H 0.134209 8 H 0.138254 9 H 0.123972 10 H 0.123972 11 C -0.301883 12 H 0.137768 13 H 0.149993 14 C -0.301883 15 H 0.149994 16 H 0.137768 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082093 2 C -0.067972 5 C 0.082093 6 C -0.067972 11 C -0.014121 14 C -0.014121 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.069917 2 C -0.106843 3 H 0.017947 4 H 0.013840 5 C 0.069917 6 C -0.106843 7 H 0.017947 8 H 0.013840 9 H -0.013614 10 H -0.013614 11 C 0.103726 12 H -0.041179 13 H -0.043794 14 C 0.103726 15 H -0.043794 16 H -0.041179 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056303 2 C -0.075056 3 H 0.000000 4 H 0.000000 5 C 0.056303 6 C -0.075056 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.018753 12 H 0.000000 13 H 0.000000 14 C 0.018753 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2723 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= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= -1.1433 YZ= 0.4381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= -1.1433 YZ= 0.4381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5349 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= 8.2918 XXXZ= -27.3128 YYYX= -1.1986 YYYZ= 0.9522 ZZZX= 0.3391 ZZZY= 0.9001 XXYY= -187.1081 XXZZ= -215.9068 YYZZ= -33.4083 XXYZ= 0.2014 YYXZ= -0.4446 ZZXY= 0.0973 N-N= 2.114859216069D+02 E-N=-9.649384178034D+02 KE= 2.322230900759D+02 Exact polarizability: 93.187 -7.739 58.616 -10.108 2.603 38.076 Approx polarizability: 117.304 -18.329 87.031 -17.278 6.650 54.751 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 --- -9.4809 -0.0009 -0.0006 -0.0005 3.7641 13.0331 Low frequencies --- 74.2890 81.0013 121.4189 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 -- 74.2890 81.0013 121.4122 Red. masses -- 2.7380 2.6591 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 -0.03 0.03 0.13 2 6 0.06 -0.02 0.22 0.04 0.18 0.02 -0.13 -0.01 -0.10 3 1 0.11 -0.03 0.44 0.18 0.19 -0.11 -0.23 -0.01 -0.27 4 1 0.07 -0.03 0.26 -0.02 0.32 0.11 -0.11 -0.06 -0.13 5 6 -0.02 0.00 -0.10 -0.05 0.00 0.05 0.03 -0.03 -0.13 6 6 0.06 -0.02 0.22 0.04 0.18 0.02 0.13 0.01 0.10 7 1 0.11 -0.03 0.44 0.18 0.19 -0.11 0.23 0.01 0.27 8 1 0.07 -0.03 0.26 -0.02 0.32 0.11 0.11 0.06 0.13 9 1 -0.07 0.01 -0.31 -0.19 -0.01 0.17 0.06 0.02 0.29 10 1 -0.07 0.01 -0.31 -0.19 -0.01 0.17 -0.06 -0.02 -0.29 11 6 -0.04 0.01 -0.13 0.01 -0.18 -0.06 -0.06 0.08 0.11 12 1 -0.04 0.01 -0.11 0.11 -0.17 -0.16 -0.06 0.08 0.29 13 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.05 -0.19 0.25 0.02 14 6 -0.04 0.01 -0.13 0.01 -0.18 -0.06 0.06 -0.08 -0.11 15 1 -0.05 0.03 -0.14 -0.05 -0.30 -0.05 0.19 -0.25 -0.02 16 1 -0.04 0.01 -0.11 0.11 -0.17 -0.16 0.06 -0.08 -0.29 4 5 6 A A A Frequencies -- 220.6693 348.8488 394.4874 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.10 0.17 0.01 0.04 0.02 0.15 -0.01 2 6 -0.01 -0.05 0.03 0.16 0.00 -0.02 -0.08 -0.05 0.03 3 1 -0.17 -0.03 -0.27 0.11 0.01 -0.28 -0.38 -0.06 -0.01 4 1 0.08 -0.12 0.26 0.21 0.00 0.18 0.08 -0.30 0.12 5 6 0.04 0.01 0.10 -0.17 -0.01 -0.04 -0.02 -0.15 0.01 6 6 -0.01 -0.05 0.03 -0.16 0.00 0.02 0.08 0.05 -0.03 7 1 -0.17 -0.03 -0.27 -0.11 -0.01 0.28 0.38 0.06 0.01 8 1 0.08 -0.12 0.26 -0.21 0.00 -0.18 -0.08 0.30 -0.12 9 1 0.17 0.00 0.41 0.30 0.00 0.29 0.12 0.14 0.10 10 1 0.17 0.00 0.41 -0.30 0.00 -0.29 -0.12 -0.14 -0.10 11 6 -0.02 0.04 -0.13 0.07 0.09 0.00 0.06 0.04 -0.07 12 1 -0.03 0.04 -0.20 0.06 0.08 0.16 0.23 0.06 -0.23 13 1 -0.10 -0.04 -0.13 0.11 0.22 -0.02 0.09 -0.17 -0.01 14 6 -0.02 0.04 -0.13 -0.07 -0.09 0.00 -0.06 -0.04 0.07 15 1 -0.10 -0.04 -0.13 -0.11 -0.22 0.02 -0.09 0.17 0.01 16 1 -0.03 0.04 -0.20 -0.06 -0.08 -0.16 -0.23 -0.06 0.23 7 8 9 A A A Frequencies -- 462.2724 625.6967 669.5191 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.08 0.03 0.11 0.04 -0.02 0.12 2 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 0.01 -0.01 -0.02 3 1 -0.33 -0.04 0.18 0.06 -0.03 0.31 0.14 -0.02 0.28 4 1 0.00 -0.26 -0.11 -0.05 -0.05 -0.49 -0.13 0.05 -0.47 5 6 0.00 0.13 0.00 -0.08 -0.03 -0.11 0.04 -0.02 0.12 6 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 0.01 -0.01 -0.02 7 1 -0.33 -0.04 0.18 -0.06 0.03 -0.31 0.14 -0.02 0.28 8 1 0.00 -0.26 -0.11 0.05 0.05 0.49 -0.13 0.05 -0.47 9 1 -0.04 0.13 -0.09 0.03 0.05 -0.23 -0.01 0.00 -0.21 10 1 -0.04 0.13 -0.09 -0.03 -0.05 0.23 -0.01 0.00 -0.21 11 6 0.10 -0.06 -0.01 0.03 -0.01 0.04 -0.03 0.03 -0.05 12 1 0.30 -0.04 -0.19 0.11 0.00 -0.11 -0.06 0.03 -0.19 13 1 0.06 -0.28 0.03 -0.09 -0.19 0.05 -0.18 -0.13 -0.05 14 6 0.10 -0.06 -0.01 -0.03 0.01 -0.04 -0.03 0.03 -0.05 15 1 0.06 -0.28 0.03 0.09 0.19 -0.05 -0.18 -0.13 -0.05 16 1 0.30 -0.04 -0.19 -0.11 0.00 0.11 -0.06 0.03 -0.19 10 11 12 A A A Frequencies -- 788.3940 938.1555 938.4373 Red. masses -- 1.2171 1.9923 1.3476 Frc consts -- 0.4457 1.0331 0.6993 IR Inten -- 4.0246 12.7589 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.04 0.06 0.06 -0.04 0.02 0.01 0.03 2 6 -0.02 0.01 0.00 0.11 0.03 0.03 -0.01 0.02 -0.11 3 1 -0.10 0.01 0.05 -0.32 0.02 -0.17 0.03 -0.01 0.46 4 1 0.00 -0.06 -0.10 0.24 -0.32 -0.30 0.20 -0.11 0.46 5 6 0.01 0.01 0.04 0.06 0.06 -0.04 -0.02 -0.01 -0.03 6 6 -0.02 0.01 0.00 0.11 0.03 0.03 0.01 -0.02 0.11 7 1 -0.10 0.01 0.05 -0.32 0.02 -0.17 -0.03 0.01 -0.46 8 1 0.00 -0.06 -0.10 0.24 -0.32 -0.30 -0.20 0.11 -0.46 9 1 -0.09 0.01 0.00 -0.04 0.06 0.02 -0.05 0.01 0.00 10 1 -0.09 0.01 0.00 -0.04 0.06 0.02 0.05 -0.01 0.00 11 6 0.04 -0.05 -0.06 -0.13 -0.06 0.04 -0.01 -0.03 0.02 12 1 0.05 -0.06 0.45 -0.17 -0.07 0.04 -0.05 -0.03 0.03 13 1 -0.16 0.40 -0.23 -0.15 -0.07 0.04 -0.02 0.00 0.01 14 6 0.04 -0.05 -0.06 -0.13 -0.06 0.04 0.01 0.03 -0.02 15 1 -0.16 0.40 -0.23 -0.15 -0.07 0.04 0.02 0.00 -0.01 16 1 0.05 -0.06 0.45 -0.17 -0.07 0.04 0.05 0.03 -0.03 13 14 15 A A A Frequencies -- 939.9575 941.3950 1002.2008 Red. masses -- 1.4282 1.4210 1.8521 Frc consts -- 0.7434 0.7420 1.0961 IR Inten -- 60.9031 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.02 -0.02 0.03 0.02 0.05 -0.06 2 6 -0.01 -0.02 0.12 -0.06 -0.05 -0.02 0.06 -0.01 0.00 3 1 -0.02 0.02 -0.47 0.38 -0.03 0.06 -0.02 0.00 -0.24 4 1 -0.23 0.14 -0.42 -0.21 0.31 0.18 0.14 -0.08 0.15 5 6 -0.03 -0.02 -0.03 0.02 0.02 -0.03 -0.02 -0.05 0.06 6 6 -0.01 -0.02 0.12 0.06 0.05 0.02 -0.06 0.01 0.00 7 1 -0.02 0.02 -0.47 -0.38 0.03 -0.06 0.02 0.00 0.24 8 1 -0.23 0.14 -0.42 0.21 -0.31 -0.18 -0.14 0.08 -0.15 9 1 0.02 -0.02 0.01 0.23 -0.02 -0.07 0.14 0.05 -0.21 10 1 0.02 -0.02 0.01 -0.23 0.02 0.07 -0.14 -0.05 0.21 11 6 0.05 0.02 -0.01 0.00 0.10 -0.04 -0.15 0.02 0.08 12 1 0.06 0.03 -0.02 0.19 0.12 -0.18 -0.03 0.04 -0.22 13 1 0.07 0.02 -0.01 -0.04 -0.11 0.00 -0.38 -0.31 0.09 14 6 0.05 0.02 -0.01 0.00 -0.10 0.04 0.15 -0.02 -0.08 15 1 0.07 0.02 -0.01 0.04 0.11 0.00 0.38 0.31 -0.09 16 1 0.06 0.03 -0.02 -0.19 -0.12 0.18 0.03 -0.04 0.22 16 17 18 A A A Frequencies -- 1033.8645 1035.8376 1042.5857 Red. masses -- 2.5000 1.0877 1.3194 Frc consts -- 1.5744 0.6876 0.8450 IR Inten -- 0.0000 19.7092 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 -0.02 -0.01 -0.05 -0.02 0.01 -0.09 2 6 -0.03 -0.02 0.01 0.00 0.01 0.01 0.01 -0.01 0.01 3 1 0.02 0.00 -0.27 0.02 -0.01 0.34 0.10 -0.02 0.27 4 1 -0.03 0.09 0.26 -0.03 -0.03 -0.24 -0.05 0.02 -0.18 5 6 0.02 0.01 0.02 -0.02 -0.01 -0.05 0.02 -0.01 0.09 6 6 0.03 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.01 7 1 -0.02 0.00 0.27 0.02 -0.01 0.34 -0.10 0.02 -0.27 8 1 0.03 -0.09 -0.26 -0.03 -0.03 -0.24 0.05 -0.02 0.18 9 1 -0.04 0.00 -0.22 0.05 -0.04 0.54 0.20 -0.02 0.55 10 1 0.04 0.00 0.22 0.05 -0.04 0.54 -0.20 0.02 -0.55 11 6 0.15 -0.07 0.20 0.01 0.00 -0.01 0.00 -0.01 0.07 12 1 0.35 -0.04 0.11 -0.08 -0.01 -0.03 0.05 0.00 -0.06 13 1 0.15 -0.17 0.23 0.11 0.05 0.01 -0.03 -0.09 0.08 14 6 -0.15 0.07 -0.20 0.01 0.00 -0.01 0.00 0.01 -0.07 15 1 -0.15 0.17 -0.23 0.11 0.05 0.01 0.03 0.09 -0.08 16 1 -0.35 0.04 -0.11 -0.08 -0.01 -0.03 -0.05 0.00 0.06 19 20 21 A A A Frequencies -- 1068.1496 1203.2401 1250.6555 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5893 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 -0.04 -0.06 -0.13 0.01 -0.06 -0.08 -0.02 2 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 0.04 0.03 -0.01 3 1 0.29 -0.04 0.01 -0.26 0.03 0.07 -0.14 0.02 0.02 4 1 -0.13 0.17 0.00 0.18 -0.21 -0.06 0.13 -0.14 0.00 5 6 0.02 0.07 -0.04 0.06 0.13 -0.01 -0.06 -0.08 -0.02 6 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 0.04 0.03 -0.01 7 1 0.29 -0.04 0.01 0.26 -0.03 -0.07 -0.14 0.02 0.02 8 1 -0.13 0.17 0.00 -0.18 0.21 0.06 0.13 -0.14 0.00 9 1 0.40 0.07 0.09 -0.29 -0.13 0.06 -0.07 -0.08 0.06 10 1 0.40 0.07 0.09 0.29 0.13 -0.06 -0.07 -0.08 0.06 11 6 -0.06 -0.04 0.02 0.02 0.15 0.02 0.03 0.07 0.03 12 1 0.27 -0.01 0.13 0.24 0.17 -0.25 0.42 0.11 -0.03 13 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 -0.45 -0.11 -0.08 14 6 -0.06 -0.04 0.02 -0.02 -0.15 -0.02 0.03 0.07 0.03 15 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 -0.45 -0.11 -0.08 16 1 0.27 -0.01 0.13 -0.24 -0.17 0.25 0.42 0.11 -0.03 22 23 24 A A A Frequencies -- 1289.2020 1323.3433 1338.6745 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4569 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 0.02 -0.01 0.01 0.02 0.06 0.00 2 6 0.01 0.03 0.00 -0.02 0.03 0.01 0.01 -0.07 -0.01 3 1 -0.07 0.02 0.04 -0.14 0.03 0.04 0.25 -0.06 -0.07 4 1 0.06 -0.08 -0.07 -0.04 0.06 0.01 -0.03 0.02 0.01 5 6 -0.02 -0.03 0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.00 6 6 0.01 0.03 0.00 0.02 -0.03 -0.01 -0.01 0.07 0.01 7 1 -0.07 0.02 0.04 0.14 -0.03 -0.04 -0.25 0.06 0.07 8 1 0.06 -0.08 -0.07 0.04 -0.06 -0.01 0.03 -0.02 -0.01 9 1 0.18 -0.03 -0.07 0.26 -0.01 -0.10 -0.53 0.07 0.13 10 1 0.18 -0.03 -0.07 -0.26 0.01 0.10 0.53 -0.07 -0.13 11 6 -0.08 0.01 -0.04 -0.03 0.02 0.03 -0.01 0.04 0.02 12 1 0.45 0.05 0.14 -0.35 -0.01 -0.15 -0.23 0.02 -0.14 13 1 0.44 0.03 0.11 0.45 -0.03 0.20 0.18 -0.04 0.10 14 6 -0.08 0.01 -0.04 0.03 -0.02 -0.03 0.01 -0.04 -0.02 15 1 0.44 0.03 0.11 -0.45 0.03 -0.20 -0.18 0.04 -0.10 16 1 0.45 0.05 0.14 0.35 0.01 0.15 0.23 -0.02 0.14 25 26 27 A A A Frequencies -- 1342.6149 1384.5538 1473.7677 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5867 1.5120 IR Inten -- 1.3927 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.01 0.01 -0.02 -0.02 0.07 -0.01 -0.02 2 6 -0.03 0.07 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 3 1 -0.30 0.06 0.08 -0.14 0.01 0.01 -0.39 -0.03 0.11 4 1 -0.03 0.06 0.02 -0.07 0.11 0.05 -0.22 0.40 0.08 5 6 0.01 -0.06 -0.01 -0.01 0.02 0.02 -0.07 0.01 0.02 6 6 -0.03 0.07 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 7 1 -0.30 0.06 0.08 0.14 -0.01 -0.01 0.39 0.03 -0.11 8 1 -0.03 0.06 0.02 0.07 -0.11 -0.05 0.22 -0.40 -0.08 9 1 0.55 -0.06 -0.15 0.00 -0.02 -0.01 -0.17 -0.01 0.06 10 1 0.55 -0.06 -0.15 0.00 0.02 0.01 0.17 0.01 -0.06 11 6 0.03 -0.02 0.01 0.12 0.03 0.02 -0.03 0.01 -0.01 12 1 -0.21 -0.05 -0.03 -0.45 -0.02 -0.21 0.09 0.01 0.19 13 1 -0.07 0.00 -0.03 -0.41 0.00 -0.14 -0.01 -0.17 0.05 14 6 0.03 -0.02 0.01 -0.12 -0.03 -0.02 0.03 -0.01 0.01 15 1 -0.07 0.00 -0.03 0.41 0.00 0.14 0.01 0.17 -0.05 16 1 -0.21 -0.05 -0.03 0.45 0.02 0.21 -0.09 -0.01 -0.19 28 29 30 A A A Frequencies -- 1476.1861 1509.2484 1523.6875 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 2 6 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 3 1 0.41 0.03 -0.11 0.12 0.01 -0.02 0.08 0.01 -0.01 4 1 0.23 -0.42 -0.08 0.07 -0.12 -0.03 0.04 -0.08 -0.02 5 6 -0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 6 6 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 7 1 0.41 0.03 -0.11 -0.12 -0.01 0.02 0.08 0.01 -0.01 8 1 0.23 -0.42 -0.08 -0.07 0.12 0.03 0.04 -0.08 -0.02 9 1 0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 0.02 10 1 0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 0.02 11 6 0.03 -0.01 0.01 0.03 0.04 -0.04 0.02 0.04 -0.05 12 1 -0.08 -0.02 -0.11 -0.20 -0.01 0.44 -0.16 0.00 0.46 13 1 0.01 0.11 -0.04 -0.02 -0.47 0.09 0.00 -0.48 0.10 14 6 0.03 -0.01 0.01 -0.03 -0.04 0.04 0.02 0.04 -0.05 15 1 0.01 0.11 -0.04 0.02 0.47 -0.09 0.00 -0.48 0.10 16 1 -0.08 -0.02 -0.11 0.20 0.01 -0.44 -0.16 0.00 0.46 31 32 33 A A A Frequencies -- 1731.0677 1734.3093 3021.8661 Red. masses -- 4.4524 4.5022 1.0618 Frc consts -- 7.8609 7.9786 5.7130 IR Inten -- 0.0000 18.1306 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.10 0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 2 6 0.23 -0.12 -0.07 -0.22 0.12 0.07 0.00 0.00 0.00 3 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 0.01 0.00 4 1 0.02 0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 5 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 6 6 -0.23 0.12 0.07 -0.22 0.12 0.07 0.00 0.00 0.00 7 1 0.31 0.18 -0.07 0.30 0.17 -0.07 0.00 -0.01 0.00 8 1 -0.02 -0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 9 1 0.25 0.13 -0.06 -0.26 -0.13 0.06 0.00 -0.02 0.00 10 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 0.02 0.00 11 6 0.04 -0.01 -0.01 -0.05 0.00 0.01 0.01 0.01 -0.05 12 1 -0.11 -0.02 0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 13 1 0.10 0.03 0.01 -0.07 -0.03 0.01 -0.18 0.16 0.58 14 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 15 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.58 16 1 0.11 0.02 -0.02 0.13 0.02 -0.01 -0.04 0.32 0.02 34 35 36 A A A Frequencies -- 3031.4704 3060.2612 3080.2217 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5903 0.0000 35.8008 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 -0.01 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 0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 9 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.12 0.01 10 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 0.12 0.01 11 6 -0.01 -0.02 0.04 0.01 -0.06 -0.02 -0.01 0.06 0.03 12 1 -0.04 0.38 0.02 -0.06 0.63 0.01 0.06 -0.58 -0.01 13 1 0.17 -0.15 -0.55 -0.09 0.07 0.29 0.11 -0.08 -0.35 14 6 -0.01 -0.02 0.04 -0.01 0.06 0.02 -0.01 0.06 0.03 15 1 0.17 -0.15 -0.55 0.09 -0.07 -0.29 0.11 -0.08 -0.35 16 1 -0.04 0.38 0.02 0.06 -0.63 -0.01 0.06 -0.58 -0.01 37 38 39 A A A Frequencies -- 3135.8316 3136.9222 3155.4687 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2770 6.2813 6.2550 IR Inten -- 0.0000 56.1508 14.7136 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 3 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.03 4 1 0.14 0.09 -0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 5 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 6 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 -0.01 7 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 0.03 8 1 -0.14 -0.09 0.03 -0.14 -0.08 0.03 -0.34 -0.21 0.08 9 1 -0.01 -0.67 -0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 10 1 0.01 0.67 0.03 0.01 0.67 0.03 0.00 -0.16 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 13 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 0.03 -0.02 0.01 0.05 0.01 0.00 -0.01 16 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 3155.7263 3233.8740 3233.9014 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4738 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.04 0.03 0.01 0.04 0.06 -0.01 -0.04 -0.06 0.01 3 1 0.01 -0.55 -0.03 0.02 -0.42 -0.02 -0.02 0.42 0.02 4 1 0.34 0.21 -0.08 -0.47 -0.27 0.11 0.47 0.27 -0.11 5 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.04 -0.03 -0.01 -0.04 -0.06 0.01 -0.04 -0.06 0.01 7 1 -0.01 0.55 0.03 -0.02 0.42 0.02 -0.02 0.43 0.02 8 1 -0.34 -0.21 0.08 0.47 0.27 -0.11 0.47 0.27 -0.11 9 1 0.00 0.17 0.01 0.00 -0.08 0.00 0.00 0.08 0.00 10 1 0.00 -0.17 -0.01 0.00 0.08 0.00 0.00 0.08 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 0.010 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 110.874751352.100461373.11120 X 0.99998 -0.00351 -0.00546 Y 0.00345 0.99993 -0.01144 Z 0.00550 0.01142 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27730 1.33477 1.31434 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42439 (Kcal/Mol) Vibrational temperatures: 106.89 116.54 174.68 317.49 501.92 (Kelvin) 567.58 665.11 900.24 963.29 1134.32 1349.79 1350.20 1352.39 1354.46 1441.94 1487.50 1490.34 1500.05 1536.83 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 2120.42 2123.90 2171.47 2192.24 2490.62 2495.28 4347.79 4361.60 4403.03 4431.75 4511.76 4513.33 4540.01 4540.38 4652.82 4652.86 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.142507 Thermal correction to Enthalpy= 0.142507 Thermal correction to Gibbs Free Energy= 0.142507 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.469203 Sum of electronic and thermal Enthalpies= -234.469203 Sum of electronic and thermal Free Energies= -234.469203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.424 5.962 -15.943 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -12.055 Rotational 0.000 2.981 -3.888 Vibrational 89.424 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -5.221496 -12.022938 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190371D-03 -3.720398 -8.566534 Rotational 0.315430D-01 -1.501097 -3.456404 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022659 0.000004659 0.000028599 2 6 0.000015372 -0.000014321 0.000004725 3 1 -0.000002533 0.000006119 -0.000004907 4 1 -0.000009531 0.000008322 -0.000009694 5 6 0.000022484 -0.000004828 -0.000028365 6 6 -0.000015477 0.000014329 -0.000004800 7 1 0.000002617 -0.000006100 0.000004933 8 1 0.000009539 -0.000008358 0.000009685 9 1 0.000008699 -0.000000035 -0.000017414 10 1 -0.000008733 -0.000000011 0.000017396 11 6 0.000014651 0.000019424 -0.000035951 12 1 -0.000000538 -0.000004995 0.000008889 13 1 0.000008663 0.000003650 0.000002643 14 6 -0.000014459 -0.000018591 0.000035260 15 1 -0.000008724 -0.000003686 -0.000002231 16 1 0.000000628 0.000004422 -0.000008768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035951 RMS 0.000013765 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 --- 0.00054 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02853 0.02992 0.03447 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06673 Eigenvalues --- 0.07623 0.08229 0.08784 0.08859 0.11710 Eigenvalues --- 0.13024 0.14217 0.15229 0.17131 0.17256 Eigenvalues --- 0.20256 0.21387 0.24099 0.30965 0.43241 Eigenvalues --- 0.50994 0.58334 0.58603 0.69772 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96785 Eigenvalues --- 1.48136 1.48157 Angle between quadratic step and forces= 62.37 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000002 0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y1 -0.83346 0.00000 0.00000 -0.00008 -0.00009 -0.83355 Z1 -0.34122 0.00003 0.00000 0.00009 0.00012 -0.34110 X2 -5.66762 0.00002 0.00000 0.00010 0.00010 -5.66752 Y2 0.38394 -0.00001 0.00000 -0.00004 -0.00007 0.38387 Z2 0.28407 0.00000 0.00000 0.00015 0.00020 0.28427 X3 -5.73885 0.00000 0.00000 0.00020 0.00019 -5.73866 Y3 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z3 0.39676 0.00000 0.00000 -0.00001 0.00004 0.39680 X4 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y4 -0.61708 0.00001 0.00000 0.00022 0.00018 -0.61690 Z4 0.69939 -0.00001 0.00000 -0.00010 -0.00003 0.69936 X5 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y5 0.83346 0.00000 0.00000 0.00008 0.00009 0.83355 Z5 0.34122 -0.00003 0.00000 -0.00009 -0.00012 0.34110 X6 5.66762 -0.00002 0.00000 -0.00010 -0.00010 5.66752 Y6 -0.38394 0.00001 0.00000 0.00004 0.00007 -0.38387 Z6 -0.28407 0.00000 0.00000 -0.00015 -0.00020 -0.28427 X7 5.73885 0.00000 0.00000 -0.00020 -0.00019 5.73866 Y7 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z7 -0.39676 0.00000 0.00000 0.00001 -0.00004 -0.39680 X8 7.41225 0.00001 0.00000 0.00012 0.00011 7.41237 Y8 0.61708 -0.00001 0.00000 -0.00022 -0.00018 0.61690 Z8 -0.69939 0.00001 0.00000 0.00010 0.00003 -0.69936 X9 -3.57221 0.00001 0.00000 0.00014 0.00015 -3.57206 Y9 -2.89494 0.00000 0.00000 -0.00007 -0.00008 -2.89502 Z9 -0.42619 -0.00002 0.00000 -0.00031 -0.00028 -0.42647 X10 3.57221 -0.00001 0.00000 -0.00014 -0.00015 3.57206 Y10 2.89494 0.00000 0.00000 0.00007 0.00008 2.89502 Z10 0.42619 0.00002 0.00000 0.00031 0.00028 0.42647 X11 -1.05881 0.00001 0.00000 0.00004 0.00003 -1.05878 Y11 0.40089 0.00002 0.00000 -0.00003 -0.00003 0.40086 Z11 -0.92616 -0.00004 0.00000 -0.00009 -0.00008 -0.92624 X12 -1.27276 0.00000 0.00000 -0.00001 -0.00003 -1.27278 Y12 2.46434 0.00000 0.00000 -0.00006 -0.00006 2.46428 Z12 -0.88824 0.00001 0.00000 -0.00005 -0.00004 -0.88828 X13 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y13 -0.10061 0.00000 0.00000 -0.00012 -0.00012 -0.10073 Z13 -2.85204 0.00000 0.00000 -0.00001 0.00000 -2.85205 X14 1.05881 -0.00001 0.00000 -0.00004 -0.00003 1.05878 Y14 -0.40089 -0.00002 0.00000 0.00003 0.00003 -0.40086 Z14 0.92616 0.00004 0.00000 0.00009 0.00008 0.92624 X15 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y15 0.10061 0.00000 0.00000 0.00012 0.00012 0.10073 Z15 2.85204 0.00000 0.00000 0.00001 0.00000 2.85205 X16 1.27276 0.00000 0.00000 0.00001 0.00003 1.27278 Y16 -2.46434 0.00000 0.00000 0.00006 0.00006 -2.46428 Z16 0.88824 -0.00001 0.00000 0.00005 0.00004 0.88828 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.607855D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-WINLOVELACE|Freq|RB3LYP|6-31G(d)|C6H10|KEIR|06-Dec-2013|0||# freq b3lyp/6-31g(d) geom=connectivity temperature=0.01||anti2 frequenc y||0,1|C,-1.879457,-0.441047,-0.180567|C,-2.999176,0.20317,0.150324|H, -3.036871,1.289389,0.209955|H,-3.922396,-0.326545,0.3701|C,1.879457,0. 441047,0.180567|C,2.999176,-0.20317,-0.150324|H,3.03687,-1.289389,-0.2 09956|H,3.922396,0.326545,-0.3701|H,-1.89033,-1.531935,-0.22553|H,1.89 033,1.531935,0.225531|C,-0.560299,0.212141,-0.490102|H,-0.673514,1.304 072,-0.470038|H,-0.243597,-0.053239,-1.509236|C,0.560299,-0.212142,0.4 90103|H,0.243597,0.053239,1.509236|H,0.673514,-1.304072,0.470038||Vers ion=IA32W-G09RevB.01|State=1-A|HF=-234.6117103|RMSD=2.419e-009|RMSF=1. 376e-005|ZeroPoint=0.1425068|Thermal=0.1425069|Dipole=0.0000002,-0.000 0001,0.0000002|DipoleDeriv=0.2082686,-0.0134595,-0.0991335,0.1614503,0 .1394153,0.0173361,-0.1884165,0.014931,-0.1379341,-0.1430247,0.0606054 ,-0.0644736,0.0215978,0.1052011,-0.0060006,-0.0454933,0.0050781,-0.282 7046,0.0477311,-0.0338739,0.0212208,0.0138574,-0.1142483,-0.0127639,0. 0189709,-0.0027927,0.1203585,-0.0921685,-0.050315,0.0511586,-0.0730037 ,0.00506,0.0143329,0.0739782,0.0058012,0.128628,0.2082685,-0.0134594,- 0.0991334,0.1614503,0.1394153,0.0173363,-0.1884167,0.0149315,-0.137933 9,-0.1430248,0.0606055,-0.0644736,0.0215977,0.1052009,-0.0060004,-0.04 54938,0.0050784,-0.2827045,0.0477312,-0.0338741,0.0212208,0.0138574,-0 .1142482,-0.0127641,0.0189711,-0.002793,0.1203584,-0.0921684,-0.050315 ,0.0511586,-0.0730036,0.00506,0.0143328,0.0739784,0.0058011,0.128628,0 .0041462,0.0111633,0.0246371,-0.0261972,-0.1416381,-0.0095078,0.042226 5,-0.0043129,0.0966497,0.0041462,0.0111633,0.0246371,-0.0261972,-0.141 6379,-0.0095079,0.0422267,-0.0043132,0.0966497,0.0179532,-0.0090545,0. 0143025,-0.071425,0.1189102,0.0144526,0.0688867,0.0204304,0.1743153,-0 .0008899,0.0212929,-0.0137663,-0.0024729,-0.155311,0.024231,-0.0122266 ,-0.0124837,0.0326644,-0.0420163,0.0136414,0.0660544,-0.0238067,0.0426 108,-0.0420802,0.042074,-0.0266515,-0.1319773,0.0179534,-0.0090545,0.0 143026,-0.0714249,0.1189093,0.0144526,0.068887,0.0204303,0.1743146,-0. 0420159,0.0136413,0.0660542,-0.0238068,0.0426108,-0.0420802,0.0420738, -0.0266514,-0.1319766,-0.0008898,0.0212929,-0.0137663,-0.0024729,-0.15 53102,0.0242309,-0.0122264,-0.0124837,0.0326645|Polar=93.1872779,-7.73 8759,58.6156182,-10.1076232,2.6027866,38.075594|PG=C01 [X(C6H10)]|NIma g=0||0.72193024,-0.13081746,0.67704804,-0.15461222,0.05846464,0.195557 03,-0.42838533,0.18753003,0.10968162,0.77068155,0.18531453,-0.22407940 ,-0.05795403,-0.08123112,0.69096200,0.10986342,-0.05849814,-0.07921786 ,-0.18107560,0.04930311,0.15427780,0.00305830,0.02824423,0.00190435,-0 .05762776,0.00279940,0.00627239,0.05283186,-0.00070158,-0.01440987,-0. 00059111,0.00628599,-0.33444502,-0.01550171,-0.00951218,0.35681022,0.0 0071196,-0.00831143,0.00464246,0.00622188,-0.01432774,-0.03692369,-0.0 0830140,0.01777790,0.02648913,-0.01956722,-0.01592471,0.00503271,-0.25 662471,-0.11820274,0.05365503,0.00362183,0.00217585,-0.00039467,0.2731 9168,0.01636063,0.01106515,-0.00386802,-0.12227931,-0.13031368,0.02781 221,-0.02451688,-0.01042793,0.00589368,0.12837003,0.12862971,0.0070238 6,0.00444432,0.00105297,0.05330679,0.02678535,-0.04627155,-0.00160379, -0.00110458,0.00213552,-0.06019677,-0.02905001,0.03791095,-0.00285448, 0.00131883,-0.00240211,-0.00008864,-0.00057334,0.00002596,-0.00007371, 0.00004925,-0.00018934,-0.00004139,0.00006153,0.00031535,0.72192943,0. 00131883,-0.00214409,0.00265797,0.00091313,0.00094002,-0.00020082,0.00 003851,-0.00005177,0.00029338,0.00014599,-0.00010126,-0.00058730,-0.13 081778,0.67704792,-0.00240212,0.00265797,-0.00284107,-0.00104425,-0.00 073410,0.00055654,-0.00004982,0.00008472,-0.00026587,-0.00018482,0.000 10750,0.00059238,-0.15461218,0.05846504,0.19555712,-0.00008864,0.00091 313,-0.00104426,-0.00029851,-0.00028420,0.00000116,-0.00000792,0.00001 884,-0.00007526,-0.00004224,0.00002999,0.00021107,-0.42838530,0.187530 01,0.10968168,0.77068150,-0.00057334,0.00094002,-0.00073410,-0.0002842 0,-0.00028248,0.00004719,-0.00002007,0.00001220,-0.00006098,-0.0000612 4,0.00003011,0.00017640,0.18531453,-0.22407940,-0.05795409,-0.08123083 ,0.69096194,0.00002596,-0.00020082,0.00055654,0.00000116,0.00004719,0. 00008494,0.00000474,0.00000149,0.00002802,-0.00004511,0.00000185,-0.00 010925,0.10986347,-0.05849820,-0.07921791,-0.18107568,0.04930346,0.154 27788,-0.00007371,0.00003851,-0.00004982,-0.00000792,-0.00002007,0.000 00474,0.00000562,-0.00000653,-0.00000668,0.00000279,0.00000075,0.00001 167,0.00305829,0.02824425,0.00190438,-0.05762775,0.00279913,0.00627238 ,0.05283187,0.00004925,-0.00005177,0.00008472,0.00001884,0.00001220,0. 00000149,-0.00000653,0.00000437,0.00000401,0.00000622,0.00000076,-0.00 001678,-0.00070158,-0.01440989,-0.00059114,0.00628575,-0.33444496,-0.0 1550196,-0.00951194,0.35681016,-0.00018934,0.00029338,-0.00026587,-0.0 0007526,-0.00006098,0.00002802,-0.00000668,0.00000401,-0.00002154,-0.0 0000171,0.00000727,0.00006547,0.00071194,-0.00831142,0.00464246,0.0062 2190,-0.01432803,-0.03692372,-0.00830139,0.01777819,0.02648917,-0.0000 4139,0.00014599,-0.00018482,-0.00004224,-0.00006124,-0.00004511,0.0000 0279,0.00000622,-0.00000171,-0.00001760,0.00000084,0.00003932,-0.01956 722,-0.01592471,0.00503272,-0.25662473,-0.11820275,0.05365503,0.003621 82,0.00217585,-0.00039467,0.27319170,0.00006153,-0.00010126,0.00010750 ,0.00002999,0.00003011,0.00000185,0.00000075,0.00000076,0.00000727,0.0 0000084,-0.00000535,-0.00002215,0.01636062,0.01106515,-0.00386802,-0.1 2227932,-0.13031367,0.02781219,-0.02451686,-0.01042790,0.00589368,0.12 837003,0.12862968,0.00031535,-0.00058730,0.00059238,0.00021107,0.00017 640,-0.00010925,0.00001167,-0.00001678,0.00006547,0.00003932,-0.000022 15,-0.00012668,0.00702385,0.00444432,0.00105298,0.05330682,0.02678533, -0.04627156,-0.00160382,-0.00110459,0.00213551,-0.06019678,-0.02904998 ,0.03791095,-0.05664814,-0.00673356,0.00388214,0.00264614,0.02985982,0 .00218021,-0.00301848,0.00243546,0.00416651,0.00053462,-0.00003097,-0. 00222674,-0.00009909,0.00014651,0.00006645,0.00000775,0.00006911,-0.00 001472,-0.00003713,0.00002021,0.00002781,0.00001404,0.00000433,0.00000 861,0.05775372,-0.00304070,-0.32321872,-0.01215600,-0.00159867,-0.0143 3936,-0.00052931,0.00226741,0.00018182,-0.00115887,0.00034189,0.001367 62,0.00035539,-0.00019520,0.00046689,-0.00017831,-0.00006989,-0.000058 02,0.00000581,-0.00002954,0.00001956,-0.00000825,-0.00000817,0.0000143 8,0.00005452,0.00349382,0.34708983,0.00395963,-0.01099226,-0.04234207, 0.00088099,-0.00911179,0.00496154,0.00421992,-0.00117402,0.01102711,-0 .00220682,0.00044760,-0.00713127,0.00005413,-0.00005485,-0.00003796,0. 00002940,0.00002350,-0.00001952,0.00000315,-0.00000939,0.00000481,0.00 002459,-0.00000362,0.00000069,-0.00834794,0.01344540,0.02897309,-0.000 09909,0.00014652,0.00006645,0.00000775,0.00006911,-0.00001472,-0.00003 713,0.00002021,0.00002781,0.00001404,0.00000433,0.00000862,-0.05664813 ,-0.00673357,0.00388214,0.00264615,0.02985982,0.00218024,-0.00301848,0 .00243546,0.00416651,0.00053462,-0.00003097,-0.00222674,0.00013102,0.0 0022447,-0.00003987,0.05775369,-0.00019521,0.00046689,-0.00017831,-0.0 0006989,-0.00005802,0.00000581,-0.00002954,0.00001956,-0.00000825,-0.0 0000817,0.00001438,0.00005452,-0.00304069,-0.32321866,-0.01215624,-0.0 0159868,-0.01433935,-0.00052933,0.00226741,0.00018182,-0.00115887,0.00 034190,0.00136762,0.00035539,0.00022447,0.00007621,0.00000837,0.003493 80,0.34708975,0.00005413,-0.00005485,-0.00003796,0.00002940,0.00002350 ,-0.00001952,0.00000315,-0.00000939,0.00000481,0.00002459,-0.00000362, 0.00000069,0.00395965,-0.01099254,-0.04234209,0.00088098,-0.00911179,0 .00496154,0.00421992,-0.00117403,0.01102711,-0.00220681,0.00044760,-0. 00713127,-0.00003987,0.00000837,-0.00002709,-0.00834794,0.01344567,0.0 2897313,-0.17725160,-0.05073331,0.02762293,-0.02969622,-0.01034227,0.0 0984709,0.00128555,-0.00170623,-0.00253070,0.00000506,0.00131684,0.003 23551,-0.03252995,0.00735447,-0.01677475,0.00020205,-0.00286578,-0.001 05702,-0.00034800,0.00012535,-0.00085808,0.00013471,0.00014137,0.00225 127,0.00114322,0.00151088,0.00028093,0.00197349,0.00061856,0.00052391, 0.46120795,-0.05554203,-0.12134619,0.01238913,0.01209367,0.01202396,-0 .00296200,0.00205312,0.00095391,-0.00028664,0.00355464,-0.00155629,-0. 00157294,-0.00778250,0.00719077,-0.01163845,-0.00208427,-0.00160401,0. 00093852,-0.00010351,0.00028325,-0.00023498,-0.00015175,0.00042318,0.0 0116812,-0.02781736,-0.01253724,0.00731921,-0.00079776,0.00002257,-0.0 0014937,-0.00511485,0.58425451,0.02872772,0.01167668,-0.08123710,0.010 00031,0.00282915,0.00377647,-0.00252234,0.00087082,-0.00772613,0.00399 687,-0.00102876,0.01319083,0.00006601,-0.00495838,0.00663235,0.0032835 9,0.00090212,-0.00154668,0.00008012,-0.00010616,0.00059628,0.00038210, -0.00008093,-0.00112224,-0.00160112,-0.00085853,0.00253972,0.00058449, 0.00029420,0.00024906,-0.05108318,0.02897218,0.51281574,0.00197561,-0. 03167702,-0.00118768,0.00149713,-0.00112872,-0.00062421,-0.00013362,0. 00103075,0.00015177,0.00035635,0.00025006,-0.00013432,0.00149624,0.001 58963,0.00037741,-0.00026316,-0.00026124,0.00009709,0.00008841,-0.0001 7913,-0.00011532,-0.00006765,-0.00006271,0.00001084,-0.00474497,-0.002 48363,0.00171209,-0.00043318,-0.00072804,-0.00005874,-0.05222777,0.028 17034,0.00210420,0.06011459,0.00078582,-0.01651940,-0.00091475,0.00173 312,0.00142478,-0.00042455,-0.00090012,0.00084182,0.00032380,0.0000774 7,0.00050704,0.00002328,-0.00090921,0.00017130,-0.00002456,0.00029452, 0.00041000,-0.00010339,-0.00014506,0.00003763,0.00015339,0.00004318,0. 00000516,-0.00009775,-0.00238404,0.00001241,0.00076629,0.00075455,0.00 049327,-0.00005583,0.02589611,-0.30107830,-0.00840661,-0.02856148,0.32 873479,-0.00058573,0.00748618,-0.00013307,-0.00060166,0.00047638,-0.00 037260,0.00009070,-0.00024846,0.00018016,-0.00017490,-0.00006745,-0.00 014477,0.00105044,0.00013938,0.00042992,-0.00013443,-0.00005219,0.0000 0820,0.00005093,-0.00007256,-0.00008583,-0.00001830,-0.00004327,-0.000 00225,0.00134425,0.00076723,0.00137043,-0.00022444,-0.00035542,0.00014 822,0.00252442,-0.00903554,-0.05155331,0.00005326,0.00750919,0.0513821 6,-0.01310967,0.00908246,0.02849134,-0.00199443,-0.00344919,0.00037533 ,0.00039112,-0.00008576,0.00127377,-0.00149853,0.00034684,-0.00223058, 0.00218880,-0.00047775,-0.00080330,-0.00000571,0.00037704,0.00049427,- 0.00003885,0.00004349,-0.00008054,-0.00000173,0.00000666,-0.00002208,0 .00085164,-0.00025161,-0.00096233,-0.00007465,-0.00005159,-0.00007306, -0.06547908,0.01802549,0.07135690,-0.00128271,0.00076013,0.00276602,0. 07820330,-0.00391303,0.00504269,0.01474890,-0.00123886,-0.00068443,0.0 0011795,-0.00017252,0.00023323,-0.00003504,-0.00036559,0.00040567,-0.0 0064073,-0.00041553,-0.00005417,-0.00039353,-0.00011300,0.00000333,-0. 00000824,0.00000297,-0.00004418,-0.00002951,-0.00000190,-0.00004426,0. 00008486,0.00072805,0.00045066,-0.00036635,0.00002733,-0.00004190,-0.0 0009289,0.01595636,-0.06927096,-0.05820973,0.00944948,-0.00777057,-0.0 3070166,-0.01951782,0.06822581,0.00397362,-0.00172767,-0.00401652,-0.0 0003421,0.00158840,0.00001218,-0.00013682,0.00004124,-0.00017271,0.000 21283,-0.00016830,0.00013706,0.00201731,0.00016830,0.00062788,-0.00065 140,0.00010924,0.00075548,-0.00001712,0.00004459,0.00002681,-0.0001203 5,0.00006238,-0.00017785,0.00033049,0.00036576,0.00040585,-0.00013614, -0.00005198,-0.00012262,0.06799357,-0.05958675,-0.26110275,-0.00008321 ,-0.00072136,0.00017343,-0.07318940,0.06354349,0.28719690,-0.03252993, 0.00735449,-0.01677474,0.00020206,-0.00286578,-0.00105703,-0.00034800, 0.00012535,-0.00085808,0.00013471,0.00014137,0.00225127,-0.17725081,-0 .05073295,0.02762281,-0.02969620,-0.01034228,0.00984710,0.00128554,-0. 00170623,-0.00253071,0.00000507,0.00131683,0.00323552,0.00197349,0.000 61856,0.00052392,0.00114323,0.00151090,0.00028094,-0.10905640,0.017103 56,-0.04162983,-0.00394844,0.00182853,-0.00351554,0.00458545,-0.001089 62,0.00316951,0.46120686,-0.00778249,0.00719077,-0.01163845,-0.0020842 7,-0.00160401,0.00093853,-0.00010351,0.00028325,-0.00023498,-0.0001517 5,0.00042318,0.00116812,-0.05554171,-0.12134615,0.01238903,0.01209367, 0.01202395,-0.00296199,0.00205312,0.00095391,-0.00028664,0.00355464,-0 .00155629,-0.00157294,-0.00079775,0.00002258,-0.00014937,-0.02781732,- 0.01253721,0.00731921,0.01710357,-0.09131739,0.01763076,0.02444265,-0. 00877733,0.02267090,-0.00604948,0.00233556,-0.00562218,-0.00511565,0.5 8425655,0.00006602,-0.00495838,0.00663235,0.00328359,0.00090212,-0.001 54668,0.00008012,-0.00010616,0.00059628,0.00038210,-0.00008093,-0.0011 2224,0.02872768,0.01167659,-0.08123715,0.01000028,0.00282917,0.0037764 7,-0.00252234,0.00087084,-0.00772613,0.00399687,-0.00102877,0.01319081 ,0.00058449,0.00029420,0.00024907,-0.00160114,-0.00085855,0.00253972,- 0.04162985,0.01763075,-0.11269136,0.00095351,0.00028768,-0.00004409,-0 .02469931,0.01018549,-0.02277673,-0.05108363,0.02897310,0.51281664,0.0 0218881,-0.00047775,-0.00080330,-0.00000571,0.00037704,0.00049427,-0.0 0003885,0.00004349,-0.00008054,-0.00000173,0.00000666,-0.00002208,-0.0 1310966,0.00908246,0.02849134,-0.00199443,-0.00344919,0.00037532,0.000 39112,-0.00008577,0.00127378,-0.00149853,0.00034684,-0.00223058,-0.000 07465,-0.00005159,-0.00007306,0.00085164,-0.00025161,-0.00096233,0.004 58545,-0.00604948,-0.02469935,0.00093297,-0.00019205,0.00100671,-0.003 66793,0.00143314,-0.00370373,-0.06547906,0.01802568,0.07135734,0.07820 329,-0.00041553,-0.00005417,-0.00039353,-0.00011300,0.00000333,-0.0000 0824,0.00000297,-0.00004418,-0.00002951,-0.00000190,-0.00004426,0.0000 8486,-0.00391304,0.00504270,0.01474892,-0.00123886,-0.00068443,0.00011 795,-0.00017252,0.00023323,-0.00003504,-0.00036559,0.00040567,-0.00064 073,0.00002733,-0.00004190,-0.00009289,0.00072805,0.00045066,-0.000366 34,-0.00108962,0.00233556,0.01018550,-0.00076947,0.00061954,0.00013405 ,0.00143314,0.00059396,0.00166292,0.01595655,-0.06927110,-0.05821027,- 0.01951799,0.06822589,0.00201731,0.00016830,0.00062788,-0.00065140,0.0 0010924,0.00075548,-0.00001712,0.00004459,0.00002681,-0.00012035,0.000 06238,-0.00017785,0.00397360,-0.00172767,-0.00401651,-0.00003420,0.001 58839,0.00001218,-0.00013682,0.00004124,-0.00017271,0.00021283,-0.0001 6830,0.00013706,-0.00013614,-0.00005198,-0.00012262,0.00033049,0.00036 575,0.00040585,0.00316950,-0.00562218,-0.02277676,0.00037505,0.0002919 3,0.00088523,-0.00370373,0.00166292,-0.00185164,0.06799402,-0.05958730 ,-0.26110379,-0.07318979,0.06354401,0.28719792,0.00149624,0.00158963,0 .00037741,-0.00026316,-0.00026124,0.00009709,0.00008841,-0.00017913,-0 .00011532,-0.00006765,-0.00006271,0.00001084,0.00197561,-0.03167703,-0 .00118768,0.00149713,-0.00112872,-0.00062422,-0.00013362,0.00103075,0. 00015177,0.00035635,0.00025006,-0.00013432,-0.00043318,-0.00072804,-0. 00005874,-0.00474497,-0.00248363,0.00171209,-0.00394845,0.02444269,0.0 0095350,-0.00335979,0.00091853,-0.00363173,0.00093297,-0.00076947,0.00 037505,-0.05222757,0.02817059,0.00210427,-0.00128272,0.00944947,-0.000 08324,0.06011441,-0.00090921,0.00017131,-0.00002456,0.00029452,0.00041 000,-0.00010339,-0.00014506,0.00003763,0.00015339,0.00004318,0.0000051 6,-0.00009775,0.00078583,-0.01651936,-0.00091475,0.00173312,0.00142478 ,-0.00042455,-0.00090012,0.00084182,0.00032381,0.00007747,0.00050704,0 .00002328,0.00075454,0.00049327,-0.00005583,-0.00238404,0.00001241,0.0 0076629,0.00182853,-0.00877733,0.00028768,0.00091853,0.00088785,0.0013 9323,-0.00019205,0.00061954,0.00029193,0.02589638,-0.30108028,-0.00840 688,0.00076012,-0.00777051,-0.00072132,-0.02856175,0.32873668,0.001050 44,0.00013938,0.00042992,-0.00013443,-0.00005219,0.00000820,0.00005093 ,-0.00007256,-0.00008583,-0.00001830,-0.00004327,-0.00000225,-0.000585 74,0.00748619,-0.00013307,-0.00060166,0.00047638,-0.00037260,0.0000907 0,-0.00024846,0.00018016,-0.00017490,-0.00006745,-0.00014477,-0.000224 44,-0.00035542,0.00014822,0.00134425,0.00076723,0.00137043,-0.00351556 ,0.02267094,-0.00004410,-0.00363173,0.00139323,-0.00224182,0.00100671, 0.00013405,0.00088523,0.00252448,-0.00903579,-0.05155315,0.00276601,-0 .03070168,0.00017347,0.00005324,0.00750942,0.05138197||0.00002266,-0.0 0000466,-0.00002860,-0.00001537,0.00001432,-0.00000473,0.00000253,-0.0 0000612,0.00000491,0.00000953,-0.00000832,0.00000969,-0.00002248,0.000 00483,0.00002837,0.00001548,-0.00001433,0.00000480,-0.00000262,0.00000 610,-0.00000493,-0.00000954,0.00000836,-0.00000969,-0.00000870,0.00000 003,0.00001741,0.00000873,0.00000001,-0.00001740,-0.00001465,-0.000019 42,0.00003595,0.00000054,0.00000499,-0.00000889,-0.00000866,-0.0000036 5,-0.00000264,0.00001446,0.00001859,-0.00003526,0.00000872,0.00000369, 0.00000223,-0.00000063,-0.00000442,0.00000877|||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 4 minutes 50.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 06 10:26:09 2013.