Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4552. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\Gauche3frequen cy.chk Default route: MaxDisk=10GB --------------------------------- # 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=2,140=1/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.35251 -0.40214 -0.31717 C -2.53786 -0.68341 0.18131 C 1.69713 0.1356 -0.28706 C 0.65964 0.91635 0.48222 C -0.70277 0.95808 -0.26264 H -3.14284 0.0615 0.66536 H -2.95472 -1.67107 0.12554 H -0.77275 -1.17427 -0.7899 H 1.00995 1.93631 0.61602 H -1.36266 1.65956 0.23564 H 0.5152 0.48262 1.46469 H -0.53578 1.3258 -1.27201 H 1.95596 0.53991 -1.25144 C 2.27586 -0.96978 0.13281 H 2.0431 -1.40265 1.08828 H 3.00767 -1.48597 -0.45905 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 -1.352514 -0.402137 -0.317171 2 6 0 -2.537861 -0.683407 0.181314 3 6 0 1.697132 0.135602 -0.287059 4 6 0 0.659636 0.916354 0.482222 5 6 0 -0.702767 0.958082 -0.262641 6 1 0 -3.142842 0.061503 0.665364 7 1 0 -2.954723 -1.671073 0.125537 8 1 0 -0.772748 -1.174266 -0.789895 9 1 0 1.009946 1.936311 0.616016 10 1 0 -1.362661 1.659562 0.235643 11 1 0 0.515199 0.482623 1.464693 12 1 0 -0.535784 1.325797 -1.272014 13 1 0 1.955961 0.539906 -1.251438 14 6 0 2.275855 -0.969784 0.132812 15 1 0 2.043101 -1.402654 1.088279 16 1 0 3.007666 -1.485971 -0.459050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316301 0.000000 3 C 3.096839 4.338815 0.000000 4 C 2.534994 3.588003 1.509227 0.000000 5 C 1.508423 2.501830 2.537043 1.553288 0.000000 6 H 2.094185 1.074801 4.933351 3.901686 2.760256 7 H 2.091235 1.073485 5.007401 4.459327 3.483453 8 H 1.075072 2.073599 2.840582 2.835612 2.197681 9 H 3.452592 4.431571 2.128455 1.086706 2.159249 10 H 2.134551 2.621746 3.458035 2.168604 1.084353 11 H 2.728771 3.511106 2.141500 1.083621 2.166376 12 H 2.136476 3.187064 2.715256 2.161947 1.087167 13 H 3.564591 4.872752 1.077256 2.197214 2.867303 14 C 3.699969 4.822471 1.316469 2.508340 3.570048 15 H 3.808743 4.724946 2.092243 2.767504 3.864952 16 H 4.495108 5.639773 2.092028 3.488611 4.447391 6 7 8 9 10 6 H 0.000000 7 H 1.824451 0.000000 8 H 3.043394 2.417819 0.000000 9 H 4.556642 5.382601 3.851009 0.000000 10 H 2.430534 3.693225 3.070880 2.418788 0.000000 11 H 3.767961 4.297919 3.080139 1.754490 2.534188 12 H 3.485488 4.097029 2.557128 2.515286 1.751615 13 H 5.468162 5.558714 3.255343 2.516401 3.805035 14 C 5.541610 5.277386 3.191736 3.206462 4.490304 15 H 5.405240 5.096780 3.392448 3.526915 4.658688 16 H 6.441097 5.993837 3.807643 4.105931 5.429248 11 12 13 14 15 11 H 0.000000 12 H 3.050422 0.000000 13 H 3.075133 2.612822 0.000000 14 C 2.642594 3.892113 2.073076 0.000000 15 H 2.455696 4.434645 3.042270 1.074462 0.000000 16 H 3.713293 4.595975 2.416224 1.073451 1.825255 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 -1.352514 -0.402137 -0.317171 2 6 0 -2.537861 -0.683407 0.181314 3 6 0 1.697132 0.135602 -0.287059 4 6 0 0.659636 0.916354 0.482222 5 6 0 -0.702767 0.958082 -0.262641 6 1 0 -3.142842 0.061503 0.665364 7 1 0 -2.954723 -1.671073 0.125537 8 1 0 -0.772748 -1.174266 -0.789895 9 1 0 1.009946 1.936311 0.616016 10 1 0 -1.362661 1.659562 0.235643 11 1 0 0.515199 0.482623 1.464693 12 1 0 -0.535784 1.325797 -1.272014 13 1 0 1.955961 0.539906 -1.251438 14 6 0 2.275855 -0.969784 0.132812 15 1 0 2.043101 -1.402654 1.088279 16 1 0 3.007666 -1.485971 -0.459050 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080010 1.9301783 1.6595838 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6648939918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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. SCF Done: E(RHF) = -231.692661216 A.U. after 12 cycles NFock= 12 Conv=0.27D-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=4698398. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D+01 2.05D+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= 8.38D-01 1.38D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.44D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.29D-03 1.33D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 5.08D-04 3.61D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-05 8.56D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.19D-07 1.06D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.46D-09 1.19D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.25D-11 8.54D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 5.04D-13 1.39D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=4698766. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.72D-02 4.43D-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= 1.91D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-05 7.16D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-07 5.23D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.50D-10 3.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.29D-12 2.90D-07. 17 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.30D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 287 with 51 vectors. Isotropic polarizability for W= 0.000000 56.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43550 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86678 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19479 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53743 1.59661 1.63879 1.66028 Alpha virt. eigenvalues -- 1.73923 1.77063 2.01321 2.08155 2.33009 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290725 0.544567 -0.000164 -0.090468 0.265652 -0.054822 2 C 0.544567 5.195735 0.000198 0.000539 -0.080365 0.399799 3 C -0.000164 0.000198 5.288902 0.270155 -0.091485 -0.000001 4 C -0.090468 0.000539 0.270155 5.455974 0.248858 0.000012 5 C 0.265652 -0.080365 -0.091485 0.248858 5.462640 -0.001840 6 H -0.054822 0.399799 -0.000001 0.000012 -0.001840 0.472545 7 H -0.051774 0.396779 0.000001 -0.000070 0.002671 -0.021971 8 H 0.394985 -0.038969 0.004260 -0.001727 -0.039533 0.002189 9 H 0.004085 -0.000026 -0.048691 0.386857 -0.044837 -0.000001 10 H -0.050614 0.001973 0.003526 -0.037512 0.393966 0.002396 11 H -0.000314 0.000863 -0.048850 0.388730 -0.041349 0.000046 12 H -0.048365 0.000665 -0.001455 -0.048720 0.383744 0.000083 13 H 0.000154 0.000000 0.397758 -0.040629 0.000038 0.000000 14 C 0.000109 0.000054 0.541970 -0.078906 0.000615 0.000000 15 H 0.000067 0.000004 -0.054380 -0.001786 0.000001 0.000000 16 H 0.000002 0.000000 -0.051578 0.002579 -0.000071 0.000000 7 8 9 10 11 12 1 C -0.051774 0.394985 0.004085 -0.050614 -0.000314 -0.048365 2 C 0.396779 -0.038969 -0.000026 0.001973 0.000863 0.000665 3 C 0.000001 0.004260 -0.048691 0.003526 -0.048850 -0.001455 4 C -0.000070 -0.001727 0.386857 -0.037512 0.388730 -0.048720 5 C 0.002671 -0.039533 -0.044837 0.393966 -0.041349 0.383744 6 H -0.021971 0.002189 -0.000001 0.002396 0.000046 0.000083 7 H 0.467841 -0.001941 0.000001 0.000058 -0.000011 -0.000066 8 H -0.001941 0.441877 0.000020 0.002173 0.000339 -0.000048 9 H 0.000001 0.000020 0.503813 -0.002193 -0.021915 -0.000456 10 H 0.000058 0.002173 -0.002193 0.491675 -0.000743 -0.023279 11 H -0.000011 0.000339 -0.021915 -0.000743 0.489408 0.003158 12 H -0.000066 -0.000048 -0.000456 -0.023279 0.003158 0.514251 13 H 0.000000 0.000078 -0.000655 -0.000037 0.002209 0.001979 14 C 0.000000 0.001675 0.001061 -0.000048 0.001849 0.000181 15 H 0.000000 0.000050 0.000055 0.000000 0.002247 0.000006 16 H 0.000000 0.000035 -0.000063 0.000001 0.000054 0.000000 13 14 15 16 1 C 0.000154 0.000109 0.000067 0.000002 2 C 0.000000 0.000054 0.000004 0.000000 3 C 0.397758 0.541970 -0.054380 -0.051578 4 C -0.040629 -0.078906 -0.001786 0.002579 5 C 0.000038 0.000615 0.000001 -0.000071 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000078 0.001675 0.000050 0.000035 9 H -0.000655 0.001061 0.000055 -0.000063 10 H -0.000037 -0.000048 0.000000 0.000001 11 H 0.002209 0.001849 0.002247 0.000054 12 H 0.001979 0.000181 0.000006 0.000000 13 H 0.460400 -0.041058 0.002299 -0.002096 14 C -0.041058 5.195661 0.399409 0.395995 15 H 0.002299 0.399409 0.464953 -0.021369 16 H -0.002096 0.395995 -0.021369 0.466342 Mulliken charges: 1 1 C -0.203826 2 C -0.421817 3 C -0.210166 4 C -0.453886 5 C -0.458705 6 H 0.201566 7 H 0.208481 8 H 0.234537 9 H 0.222946 10 H 0.218661 11 H 0.224278 12 H 0.218323 13 H 0.219561 14 C -0.418568 15 H 0.208445 16 H 0.210168 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030711 2 C -0.011770 3 C 0.009396 4 C -0.006662 5 C -0.021720 14 C 0.000045 APT charges: 1 1 C 0.001378 2 C -0.131012 3 C 0.018968 4 C 0.086260 5 C 0.099746 6 H 0.032005 7 H 0.030399 8 H 0.031149 9 H -0.042521 10 H -0.034450 11 H -0.016433 12 H -0.025651 13 H 0.013690 14 C -0.136712 15 H 0.039315 16 H 0.033870 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.032527 2 C -0.068608 3 C 0.032658 4 C 0.027306 5 C 0.039645 14 C -0.063527 Electronic spatial extent (au): = 772.0317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0514 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4368 ZZ= -39.2202 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4655 ZZ= -0.3180 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7480 YYY= -0.4745 ZZZ= -0.0851 XYY= -0.1302 XXY= -4.9237 XXZ= 1.0502 XZZ= 4.0050 YZZ= 0.8159 YYZ= 0.1344 XYZ= -1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8357 YYYY= -212.8843 ZZZZ= -90.0043 XXXY= -11.2195 XXXZ= -30.3016 YYYX= 2.8065 YYYZ= 1.4199 ZZZX= -2.5825 ZZZY= -2.9714 XXYY= -148.5297 XXZZ= -145.8801 YYZZ= -50.9579 XXYZ= 1.2975 YYXZ= 0.0195 ZZXY= -3.3512 N-N= 2.176648939918D+02 E-N=-9.735466330836D+02 KE= 2.312811581329D+02 Exact polarizability: 68.889 -5.316 58.973 -9.051 -4.003 42.494 Approx polarizability: 51.613 -4.504 51.033 -8.484 -4.412 39.053 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 --- -3.1396 -1.6344 -1.2874 -0.0010 -0.0008 -0.0007 Low frequencies --- 74.4977 104.9435 130.5024 Diagonal vibrational polarizability: 3.2409406 1.3613448 2.8298068 Diagonal vibrational hyperpolarizability: 58.0058017 -10.6026758 9.7407025 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 -- 74.4977 104.9435 130.5024 Red. masses -- 2.7433 2.1178 2.2085 Frc consts -- 0.0090 0.0137 0.0222 IR Inten -- 0.0184 0.0504 0.0856 Raman Activ -- 13.1403 6.6555 3.8148 Depolar (P) -- 0.7376 0.7463 0.7449 Depolar (U) -- 0.8490 0.8547 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.14 0.07 -0.08 0.13 -0.09 -0.01 -0.08 2 6 0.20 -0.10 0.12 -0.03 0.01 -0.05 -0.02 0.09 0.13 3 6 -0.02 0.02 0.05 0.07 0.12 0.04 0.08 0.07 0.08 4 6 -0.02 0.06 -0.01 0.02 0.07 0.02 -0.08 -0.11 0.05 5 6 0.00 0.07 -0.06 0.04 -0.06 -0.03 0.02 -0.06 -0.14 6 1 0.28 -0.22 0.39 -0.14 0.10 -0.32 0.12 0.14 0.22 7 1 0.25 -0.12 0.08 -0.01 -0.01 0.07 -0.11 0.12 0.21 8 1 -0.02 0.15 -0.39 0.17 -0.17 0.40 -0.21 -0.06 -0.16 9 1 -0.01 0.06 -0.01 -0.06 0.10 0.00 -0.15 -0.11 0.25 10 1 -0.03 0.02 -0.03 0.00 -0.01 -0.15 0.02 0.03 -0.28 11 1 -0.08 0.08 -0.01 0.02 0.08 0.02 -0.20 -0.27 -0.04 12 1 0.02 0.13 -0.03 0.06 -0.19 -0.07 0.17 -0.16 -0.15 13 1 0.14 0.07 0.11 0.28 0.28 0.17 0.22 0.27 0.19 14 6 -0.21 -0.09 0.02 -0.15 -0.05 -0.10 0.08 0.03 -0.04 15 1 -0.38 -0.14 -0.05 -0.37 -0.22 -0.23 -0.04 -0.17 -0.16 16 1 -0.21 -0.13 0.06 -0.13 -0.03 -0.09 0.21 0.19 -0.02 4 5 6 A A A Frequencies -- 290.7408 381.4934 447.0323 Red. masses -- 2.0314 1.9936 1.9658 Frc consts -- 0.1012 0.1709 0.2315 IR Inten -- 0.1905 3.6209 0.7324 Raman Activ -- 3.0697 8.9682 3.4570 Depolar (P) -- 0.7092 0.6857 0.1199 Depolar (U) -- 0.8299 0.8136 0.2141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 -0.04 -0.03 0.13 0.09 -0.09 0.05 0.01 2 6 -0.10 -0.02 0.00 -0.01 -0.09 0.01 -0.07 -0.08 0.00 3 6 0.17 0.05 -0.02 0.07 -0.04 -0.02 0.00 -0.04 0.14 4 6 0.09 0.04 -0.10 -0.04 -0.08 -0.08 0.02 0.13 0.03 5 6 -0.04 -0.05 0.09 -0.07 0.15 -0.04 0.01 0.03 -0.05 6 1 0.02 -0.08 0.24 -0.30 -0.21 -0.18 -0.14 -0.22 0.12 7 1 -0.20 0.03 -0.20 0.30 -0.24 0.10 0.04 -0.12 -0.14 8 1 -0.24 0.03 -0.28 0.17 0.15 0.30 -0.11 0.08 -0.08 9 1 0.01 0.08 -0.22 0.05 -0.14 0.11 0.05 0.17 -0.29 10 1 0.03 -0.13 0.29 0.03 0.20 0.02 0.02 0.16 -0.22 11 1 0.21 0.13 -0.04 -0.13 -0.21 -0.15 0.01 0.43 0.16 12 1 -0.23 0.09 0.11 -0.10 0.12 -0.06 0.12 -0.15 -0.10 13 1 0.42 0.12 0.07 0.30 0.08 0.09 -0.07 -0.05 0.12 14 6 0.00 -0.01 0.06 0.05 -0.04 0.02 0.10 -0.09 -0.07 15 1 -0.27 -0.04 -0.03 -0.16 -0.15 -0.08 0.33 -0.26 -0.09 16 1 0.11 -0.04 0.22 0.25 0.08 0.17 -0.01 0.05 -0.32 7 8 9 A A A Frequencies -- 505.4777 678.9694 761.5815 Red. masses -- 1.8144 1.4511 1.4997 Frc consts -- 0.2731 0.3941 0.5125 IR Inten -- 0.5889 6.3248 20.0040 Raman Activ -- 4.3156 8.3015 10.2280 Depolar (P) -- 0.7498 0.5483 0.7500 Depolar (U) -- 0.8570 0.7082 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.05 -0.04 0.06 0.02 0.10 0.07 -0.01 0.12 2 6 0.07 0.09 0.00 0.02 0.02 -0.02 0.02 0.02 -0.02 3 6 -0.02 -0.06 0.08 -0.11 -0.05 -0.03 0.09 0.03 0.03 4 6 -0.09 0.03 -0.06 -0.05 -0.02 -0.03 -0.06 0.02 -0.05 5 6 -0.12 0.01 0.03 0.04 -0.02 0.03 -0.07 0.02 -0.04 6 1 0.17 0.27 -0.15 0.12 -0.08 0.25 0.16 -0.05 0.26 7 1 -0.05 0.13 0.21 -0.13 0.10 -0.45 -0.20 0.14 -0.47 8 1 0.14 -0.07 0.08 -0.05 0.10 -0.17 -0.03 0.09 -0.15 9 1 -0.04 0.04 -0.24 0.08 -0.05 -0.17 -0.11 0.00 0.28 10 1 -0.17 -0.22 0.29 0.03 0.11 -0.16 -0.07 0.01 -0.02 11 1 -0.10 0.22 0.02 0.01 0.10 0.03 -0.24 -0.22 -0.18 12 1 -0.32 0.27 0.09 0.10 -0.25 -0.05 -0.25 -0.08 -0.10 13 1 0.13 0.04 0.16 0.12 0.15 0.11 -0.03 -0.14 -0.07 14 6 0.08 -0.06 -0.02 0.00 0.03 0.00 0.02 -0.04 0.00 15 1 0.07 -0.31 -0.14 -0.24 -0.17 -0.15 0.22 0.06 0.10 16 1 0.22 0.19 -0.07 0.36 0.33 0.20 -0.26 -0.23 -0.18 10 11 12 A A A Frequencies -- 885.7746 902.9070 1040.6714 Red. masses -- 2.2942 2.0442 1.7120 Frc consts -- 1.0605 0.9819 1.0924 IR Inten -- 1.9234 1.7995 2.6275 Raman Activ -- 14.8721 2.6050 1.9760 Depolar (P) -- 0.1874 0.6490 0.7465 Depolar (U) -- 0.3156 0.7872 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.03 0.01 0.12 -0.01 0.00 0.02 0.01 2 6 0.02 0.04 0.00 0.07 0.06 -0.02 -0.01 0.06 0.02 3 6 -0.03 0.07 0.13 0.10 0.01 -0.06 0.01 -0.04 -0.07 4 6 -0.04 -0.14 -0.15 -0.10 -0.05 0.06 -0.09 0.13 0.06 5 6 0.12 -0.13 0.00 -0.13 -0.12 0.08 0.10 -0.07 -0.04 6 1 -0.21 -0.16 0.01 -0.01 0.00 -0.04 -0.31 -0.23 0.06 7 1 0.31 -0.08 -0.11 0.24 -0.01 0.02 0.33 -0.08 -0.18 8 1 -0.07 0.03 0.07 0.11 0.19 0.02 -0.23 -0.19 0.06 9 1 -0.21 -0.05 -0.33 -0.30 0.07 -0.32 -0.16 0.13 0.22 10 1 0.33 -0.18 0.36 -0.16 0.11 -0.28 -0.04 -0.35 0.18 11 1 -0.06 0.07 -0.07 0.20 0.21 0.21 -0.25 0.01 -0.01 12 1 -0.13 0.11 0.05 0.23 -0.36 0.05 -0.09 0.23 0.05 13 1 -0.12 0.00 0.07 0.00 0.02 -0.09 -0.02 -0.01 -0.07 14 6 -0.05 0.05 0.01 0.04 -0.03 -0.02 0.04 -0.05 -0.03 15 1 0.19 -0.04 0.03 -0.07 0.19 0.06 -0.14 0.08 -0.01 16 1 -0.26 0.09 -0.28 -0.07 -0.32 0.10 0.24 -0.11 0.26 13 14 15 A A A Frequencies -- 1065.7526 1082.5229 1110.5432 Red. masses -- 1.7272 1.9934 1.2484 Frc consts -- 1.1559 1.3763 0.9072 IR Inten -- 4.3277 8.8045 92.8071 Raman Activ -- 4.7922 10.7000 1.4172 Depolar (P) -- 0.7452 0.4809 0.7124 Depolar (U) -- 0.8540 0.6495 0.8320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.01 0.02 0.01 0.04 -0.01 0.01 -0.02 2 6 0.03 0.07 -0.02 0.02 0.03 0.03 0.06 -0.03 0.12 3 6 -0.04 -0.01 0.00 -0.02 0.01 0.03 0.00 0.00 -0.01 4 6 0.14 0.06 0.00 0.14 -0.10 0.10 -0.01 0.01 -0.01 5 6 -0.12 -0.12 0.00 -0.12 0.00 -0.16 0.00 -0.01 0.02 6 1 -0.13 -0.10 0.02 -0.13 -0.08 0.00 -0.32 0.19 -0.69 7 1 0.33 -0.06 0.01 0.04 0.05 -0.37 -0.19 0.10 -0.38 8 1 -0.07 0.03 -0.02 -0.07 -0.05 0.03 -0.12 0.07 -0.26 9 1 0.08 0.03 0.33 0.28 -0.10 -0.24 -0.03 0.02 0.04 10 1 -0.21 -0.12 -0.13 -0.13 -0.20 0.11 0.01 0.01 -0.01 11 1 0.21 -0.31 -0.15 0.06 0.21 0.23 0.02 -0.03 -0.02 12 1 -0.16 -0.25 -0.06 -0.30 0.19 -0.12 0.05 -0.03 0.01 13 1 0.14 -0.19 -0.02 -0.20 0.29 0.11 -0.03 -0.10 -0.06 14 6 -0.05 0.01 0.04 0.00 0.02 -0.04 0.02 0.02 0.02 15 1 0.19 -0.26 -0.03 -0.17 0.27 0.03 -0.13 -0.17 -0.10 16 1 0.08 0.39 -0.13 0.02 -0.16 0.16 -0.09 -0.02 -0.08 16 17 18 A A A Frequencies -- 1113.8616 1166.5237 1168.5861 Red. masses -- 1.2461 1.1669 1.2073 Frc consts -- 0.9109 0.9355 0.9714 IR Inten -- 58.5367 1.0039 3.3560 Raman Activ -- 1.9850 5.5917 2.6094 Depolar (P) -- 0.7391 0.7323 0.6816 Depolar (U) -- 0.8500 0.8455 0.8106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.03 -0.01 0.07 0.02 0.01 0.05 2 6 0.02 -0.02 0.03 -0.02 0.01 -0.05 -0.01 -0.01 -0.03 3 6 0.01 0.01 0.00 -0.05 -0.03 -0.01 0.06 0.05 0.05 4 6 -0.01 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 5 6 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 6 1 -0.06 0.07 -0.19 -0.06 0.06 -0.18 0.05 0.08 -0.10 7 1 -0.09 0.04 -0.10 0.18 -0.10 0.40 0.01 -0.04 0.26 8 1 0.00 0.03 -0.05 -0.26 0.16 -0.57 -0.08 0.16 -0.33 9 1 -0.04 0.01 -0.02 0.10 -0.02 0.02 -0.05 0.01 0.01 10 1 0.03 0.03 0.00 0.04 0.01 0.03 0.10 0.04 0.06 11 1 -0.02 0.00 -0.01 -0.13 0.01 -0.02 -0.04 0.03 0.01 12 1 0.03 -0.01 0.01 -0.11 -0.11 -0.05 -0.11 -0.06 -0.05 13 1 0.22 0.16 0.12 0.22 0.28 0.19 -0.55 -0.30 -0.26 14 6 -0.10 -0.08 -0.06 0.04 0.02 0.00 -0.04 -0.04 -0.04 15 1 0.57 0.42 0.33 0.02 0.14 0.05 -0.16 -0.02 -0.06 16 1 0.32 0.24 0.19 -0.17 -0.22 -0.05 0.36 0.19 0.25 19 20 21 A A A Frequencies -- 1222.3876 1269.0779 1373.4222 Red. masses -- 1.5114 1.7415 1.3085 Frc consts -- 1.3306 1.6525 1.4542 IR Inten -- 2.9751 4.0946 0.5420 Raman Activ -- 0.7560 5.7496 13.1133 Depolar (P) -- 0.5351 0.3196 0.5706 Depolar (U) -- 0.6972 0.4844 0.7266 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.05 0.00 -0.09 -0.07 -0.02 0.00 -0.03 2 6 -0.02 0.06 -0.01 0.02 0.07 0.02 0.01 0.01 0.00 3 6 0.06 0.02 -0.04 0.00 0.03 0.10 0.08 0.00 -0.08 4 6 -0.05 -0.07 0.02 0.00 0.00 -0.12 -0.03 -0.02 0.07 5 6 -0.01 0.10 -0.02 -0.01 0.05 0.13 0.03 0.00 0.03 6 1 -0.23 -0.16 0.05 -0.25 -0.16 0.02 -0.01 0.00 -0.02 7 1 0.25 -0.06 -0.02 0.31 -0.04 -0.14 0.06 -0.01 0.00 8 1 -0.33 -0.21 -0.25 -0.14 -0.28 0.08 0.01 -0.03 0.05 9 1 -0.03 -0.04 -0.20 0.39 -0.15 0.07 0.43 -0.16 -0.08 10 1 -0.23 -0.04 -0.11 -0.14 0.17 -0.22 0.05 0.03 0.02 11 1 0.29 0.06 0.13 -0.13 -0.06 -0.17 -0.52 0.30 0.14 12 1 0.31 0.28 0.10 0.05 -0.28 0.01 -0.37 -0.28 -0.14 13 1 0.12 -0.21 -0.12 -0.29 0.12 0.06 0.08 -0.10 -0.12 14 6 -0.05 0.01 0.04 0.02 -0.01 -0.05 -0.05 0.03 0.04 15 1 0.18 -0.16 0.01 -0.14 0.21 0.02 0.10 -0.11 0.00 16 1 -0.05 0.21 -0.15 0.05 -0.18 0.14 -0.08 0.21 -0.16 22 23 24 A A A Frequencies -- 1401.1142 1462.3846 1466.1144 Red. masses -- 1.2353 1.2498 1.2666 Frc consts -- 1.4287 1.5748 1.6041 IR Inten -- 0.8845 0.2942 0.4521 Raman Activ -- 16.5881 30.9987 30.9884 Depolar (P) -- 0.6677 0.7498 0.2447 Depolar (U) -- 0.8008 0.8570 0.3932 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.03 -0.03 0.04 0.01 0.04 -0.05 -0.03 2 6 -0.02 -0.05 0.00 0.04 -0.03 -0.03 -0.07 0.05 0.05 3 6 0.02 0.01 0.03 0.01 0.03 -0.06 0.02 0.02 -0.05 4 6 -0.04 0.01 -0.04 -0.02 0.00 -0.01 0.02 0.00 -0.01 5 6 0.05 -0.04 0.00 0.04 0.03 0.01 0.00 -0.01 0.00 6 1 0.07 0.06 -0.03 0.18 0.11 -0.07 -0.31 -0.18 0.10 7 1 -0.20 0.02 0.11 -0.02 0.00 0.02 -0.01 0.01 0.01 8 1 0.03 0.13 -0.01 -0.35 -0.26 0.11 0.54 0.40 -0.17 9 1 0.49 -0.18 -0.01 -0.06 0.02 -0.01 -0.02 0.02 -0.01 10 1 -0.55 -0.46 -0.19 -0.11 -0.04 -0.07 -0.05 -0.06 -0.02 11 1 0.02 -0.03 -0.05 0.24 -0.06 0.00 -0.10 0.00 -0.03 12 1 0.17 0.16 0.10 -0.24 -0.09 -0.08 0.09 0.05 0.03 13 1 -0.02 -0.04 -0.01 -0.40 0.53 0.04 -0.31 0.40 0.02 14 6 -0.01 0.01 -0.01 0.00 -0.06 0.07 -0.01 -0.04 0.06 15 1 -0.01 0.06 0.01 0.21 -0.29 0.03 0.15 -0.22 0.02 16 1 -0.02 -0.01 -0.02 0.00 -0.03 0.03 -0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 1479.2281 1506.8617 1613.5501 Red. masses -- 1.2491 1.3152 1.1751 Frc consts -- 1.6103 1.7596 1.8026 IR Inten -- 1.2612 3.5022 2.8637 Raman Activ -- 5.9548 3.0846 15.9733 Depolar (P) -- 0.6386 0.7500 0.2886 Depolar (U) -- 0.7795 0.8571 0.4479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.03 0.02 0.01 -0.02 0.04 0.03 -0.02 2 6 -0.02 0.02 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 3 6 -0.02 0.01 0.03 -0.02 -0.02 0.02 -0.06 0.08 0.00 4 6 -0.10 0.01 0.03 0.08 -0.06 0.00 0.02 -0.01 0.02 5 6 0.07 0.03 -0.02 0.08 0.08 0.05 -0.02 0.01 0.00 6 1 -0.12 -0.06 0.02 -0.12 -0.08 0.01 -0.19 -0.19 0.04 7 1 0.02 0.00 0.01 -0.11 0.02 0.08 -0.26 0.09 0.15 8 1 0.22 0.15 -0.05 0.03 0.00 -0.01 -0.09 -0.10 0.03 9 1 0.18 -0.08 0.02 -0.57 0.17 -0.08 0.07 -0.01 -0.17 10 1 0.05 -0.03 0.04 -0.48 -0.24 -0.23 0.03 -0.05 0.13 11 1 0.68 -0.12 0.09 -0.17 0.06 0.01 -0.14 -0.07 -0.04 12 1 -0.49 -0.20 -0.20 -0.33 -0.20 -0.13 0.08 -0.15 -0.03 13 1 0.12 -0.14 0.00 0.08 -0.09 0.02 0.16 -0.18 -0.06 14 6 0.01 0.00 -0.02 0.00 0.01 -0.02 0.00 0.02 -0.02 15 1 0.00 0.04 0.00 -0.09 0.10 -0.01 0.34 -0.38 -0.10 16 1 0.01 -0.10 0.06 0.01 0.04 -0.02 0.07 -0.41 0.42 28 29 30 A A A Frequencies -- 1618.3217 1648.5013 1649.5297 Red. masses -- 1.1853 1.0902 1.0987 Frc consts -- 1.8290 1.7455 1.7614 IR Inten -- 2.1591 14.1208 4.4204 Raman Activ -- 17.2231 18.4977 6.5522 Depolar (P) -- 0.7046 0.7413 0.6471 Depolar (U) -- 0.8267 0.8514 0.7857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.03 -0.02 0.00 0.00 0.01 0.01 0.00 2 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 4 6 0.02 -0.01 0.01 0.00 -0.02 -0.05 0.01 -0.04 -0.05 5 6 0.03 0.01 0.01 -0.02 0.06 -0.02 0.00 -0.05 0.01 6 1 0.37 0.37 -0.08 0.08 0.07 -0.01 -0.07 -0.06 0.01 7 1 0.49 -0.18 -0.28 0.09 -0.03 -0.06 -0.08 0.03 0.05 8 1 0.17 0.19 -0.04 0.03 0.03 0.01 -0.02 -0.01 -0.01 9 1 -0.03 0.01 -0.10 -0.06 -0.05 0.41 -0.04 -0.09 0.53 10 1 -0.14 -0.04 -0.14 -0.05 -0.34 0.44 0.02 0.23 -0.33 11 1 -0.11 -0.02 -0.02 0.10 0.38 0.16 0.08 0.51 0.21 12 1 -0.06 0.12 0.03 0.34 -0.42 -0.12 -0.20 0.33 0.10 13 1 0.09 -0.10 -0.03 0.00 0.01 0.00 0.05 -0.04 0.00 14 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 15 1 0.19 -0.21 -0.06 0.02 -0.02 0.00 0.10 -0.10 -0.03 16 1 0.04 -0.23 0.23 0.00 -0.02 0.02 0.01 -0.11 0.11 31 32 33 A A A Frequencies -- 1855.3423 1856.2526 3187.2902 Red. masses -- 4.0188 4.0198 1.0634 Frc consts -- 8.1508 8.1607 6.3648 IR Inten -- 6.9583 7.0157 22.0647 Raman Activ -- 23.2550 24.5012 57.4948 Depolar (P) -- 0.1494 0.1562 0.5124 Depolar (U) -- 0.2600 0.2702 0.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.33 0.13 -0.13 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.32 -0.09 0.13 0.00 0.00 0.00 3 6 -0.20 0.32 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.03 -0.04 0.01 -0.01 -0.01 0.00 0.01 0.03 0.01 5 6 0.01 -0.01 0.00 -0.04 -0.02 0.01 0.01 -0.04 0.04 6 1 0.00 -0.01 0.00 0.21 0.49 0.02 0.01 -0.01 -0.01 7 1 -0.01 0.01 0.01 0.25 -0.36 -0.20 0.00 0.01 0.00 8 1 0.00 0.01 0.00 -0.16 -0.38 -0.02 -0.01 0.00 0.00 9 1 0.12 -0.06 -0.06 0.01 -0.01 0.01 -0.14 -0.42 -0.05 10 1 0.00 0.00 -0.03 0.12 0.12 0.00 -0.24 0.25 0.20 11 1 -0.12 0.09 0.04 0.02 0.01 0.01 0.01 0.04 -0.06 12 1 -0.02 0.02 0.01 -0.07 -0.10 -0.03 0.13 0.26 -0.74 13 1 0.28 -0.20 -0.23 0.01 -0.01 -0.01 0.00 0.00 0.00 14 6 0.16 -0.30 0.10 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.36 0.26 0.28 -0.01 0.01 0.01 0.00 0.00 0.00 16 1 0.12 0.16 -0.43 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3196.1953 3237.6507 3251.1014 Red. masses -- 1.0640 1.0966 1.0978 Frc consts -- 6.4043 6.7729 6.8364 IR Inten -- 32.0843 23.0554 19.6857 Raman Activ -- 146.0129 98.3336 33.6895 Depolar (P) -- 0.1224 0.5737 0.6042 Depolar (U) -- 0.2181 0.7291 0.7533 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 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.02 -0.05 -0.04 0.01 0.03 -0.02 0.02 0.05 -0.06 5 6 0.00 -0.02 0.03 -0.05 0.04 0.06 0.02 -0.01 -0.03 6 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 7 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 0.01 -0.05 0.06 0.04 0.02 -0.02 -0.01 9 1 0.25 0.74 0.08 -0.09 -0.25 -0.04 -0.10 -0.29 -0.05 10 1 -0.03 0.03 0.03 0.53 -0.56 -0.40 -0.18 0.18 0.13 11 1 -0.06 -0.18 0.37 -0.04 -0.11 0.25 -0.11 -0.34 0.77 12 1 0.07 0.15 -0.42 0.04 0.11 -0.27 -0.03 -0.08 0.22 13 1 0.00 -0.01 0.02 0.01 0.02 -0.04 0.04 0.07 -0.15 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.03 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 37 38 39 A A A Frequencies -- 3301.4275 3307.7629 3315.7274 Red. masses -- 1.0747 1.0609 1.0790 Frc consts -- 6.9014 6.8390 6.9892 IR Inten -- 22.1273 13.4544 5.1718 Raman Activ -- 27.6515 65.8818 125.1348 Depolar (P) -- 0.7457 0.1161 0.1397 Depolar (U) -- 0.8543 0.2080 0.2452 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 0.00 0.00 2 6 0.00 0.00 0.00 0.06 0.01 -0.03 0.00 0.00 0.00 3 6 -0.02 -0.03 0.06 0.00 0.00 0.00 0.00 0.03 -0.04 4 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 -0.41 0.52 0.33 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 -0.24 -0.59 -0.04 0.00 0.00 0.00 8 1 0.00 0.01 0.00 -0.11 0.15 0.09 0.00 0.00 0.00 9 1 0.02 0.07 0.01 0.00 0.00 0.00 -0.01 -0.04 -0.01 10 1 0.00 0.00 0.00 -0.03 0.03 0.02 0.00 0.00 0.00 11 1 0.02 0.06 -0.13 0.00 0.00 0.00 -0.01 -0.01 0.03 12 1 0.00 0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 0.02 13 1 0.20 0.31 -0.73 0.00 0.00 0.01 -0.12 -0.19 0.45 14 6 0.02 -0.03 0.00 0.00 0.00 0.00 0.02 -0.05 0.03 15 1 0.07 0.12 -0.28 0.00 0.00 0.00 0.16 0.28 -0.63 16 1 -0.30 0.21 0.25 0.00 0.00 0.00 -0.33 0.23 0.27 40 41 42 A A A Frequencies -- 3334.0025 3384.3546 3386.3557 Red. masses -- 1.0936 1.1132 1.1142 Frc consts -- 7.1621 7.5125 7.5279 IR Inten -- 4.2782 23.1614 21.1861 Raman Activ -- 71.6815 60.6803 69.4145 Depolar (P) -- 0.3177 0.5760 0.6132 Depolar (U) -- 0.4822 0.7310 0.7602 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 -0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 2 6 -0.02 0.02 0.01 0.00 -0.09 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.18 -0.22 -0.15 -0.34 0.40 0.26 0.01 -0.01 -0.01 7 1 -0.03 -0.06 0.00 0.30 0.70 0.04 -0.01 -0.02 0.00 8 1 -0.51 0.67 0.41 -0.14 0.18 0.11 0.01 -0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.03 0.04 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 12 1 -0.01 -0.02 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.04 -0.06 0.14 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.08 15 1 0.00 0.00 0.00 0.00 -0.01 0.02 -0.13 -0.26 0.55 16 1 0.00 0.00 0.00 -0.02 0.01 0.02 -0.52 0.37 0.41 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 -- 257.52582 935.012701087.46613 X 0.99995 -0.00733 -0.00733 Y 0.00731 0.99997 -0.00338 Z 0.00735 0.00332 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33633 0.09263 0.07965 Rotational constants (GHZ): 7.00800 1.93018 1.65958 Zero-point vibrational energy 402162.6 (Joules/Mol) 96.11917 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 107.19 150.99 187.76 418.31 548.88 (Kelvin) 643.18 727.27 976.88 1095.74 1274.43 1299.08 1497.29 1533.38 1557.51 1597.82 1602.60 1678.37 1681.33 1758.74 1825.92 1976.05 2015.89 2104.04 2109.41 2128.28 2168.04 2321.54 2328.40 2371.82 2373.30 2669.42 2670.73 4585.79 4598.61 4658.25 4677.60 4750.01 4759.13 4770.59 4796.88 4869.33 4872.20 Zero-point correction= 0.153176 (Hartree/Particle) Thermal correction to Energy= 0.160015 Thermal correction to Enthalpy= 0.160959 Thermal correction to Gibbs Free Energy= 0.122020 Sum of electronic and zero-point Energies= -231.539486 Sum of electronic and thermal Energies= -231.532646 Sum of electronic and thermal Enthalpies= -231.531702 Sum of electronic and thermal Free Energies= -231.570641 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.411 23.266 81.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.062 Vibrational 98.634 17.304 15.762 Vibration 1 0.599 1.966 4.031 Vibration 2 0.605 1.945 3.360 Vibration 3 0.612 1.923 2.939 Vibration 4 0.687 1.691 1.470 Vibration 5 0.751 1.510 1.033 Vibration 6 0.806 1.367 0.805 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.749282D-56 -56.125355 -129.233405 Total V=0 0.213995D+15 14.330403 32.996972 Vib (Bot) 0.139951D-68 -68.854025 -158.542253 Vib (Bot) 1 0.276671D+01 0.441963 1.017657 Vib (Bot) 2 0.195369D+01 0.290855 0.669719 Vib (Bot) 3 0.156196D+01 0.193670 0.445942 Vib (Bot) 4 0.657479D+00 -0.182118 -0.419342 Vib (Bot) 5 0.473446D+00 -0.324729 -0.747717 Vib (Bot) 6 0.384535D+00 -0.415064 -0.955720 Vib (Bot) 7 0.323560D+00 -0.490045 -1.128371 Vib (V=0) 0.399698D+02 1.601732 3.688124 Vib (V=0) 1 0.331152D+01 0.520028 1.197408 Vib (V=0) 2 0.251665D+01 0.400824 0.922931 Vib (V=0) 3 0.214004D+01 0.330421 0.760824 Vib (V=0) 4 0.132600D+01 0.122544 0.282168 Vib (V=0) 5 0.118859D+01 0.075031 0.172765 Vib (V=0) 6 0.113077D+01 0.053373 0.122896 Vib (V=0) 7 0.109556D+01 0.039636 0.091265 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.183178D+06 5.262873 12.118214 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011378 -0.000008309 0.000000957 2 6 -0.000001455 -0.000006722 0.000013913 3 6 0.000003294 -0.000002587 -0.000003882 4 6 -0.000024405 0.000002585 -0.000012567 5 6 0.000016448 0.000009407 0.000007091 6 1 -0.000006907 0.000003017 -0.000004022 7 1 -0.000001893 0.000002848 -0.000004688 8 1 -0.000000147 -0.000001875 -0.000008863 9 1 0.000003979 -0.000003434 0.000004850 10 1 -0.000006178 0.000006247 -0.000004513 11 1 0.000007801 0.000001858 0.000006774 12 1 -0.000008784 0.000000210 -0.000000654 13 1 0.000003399 0.000004688 0.000002660 14 6 0.000000531 -0.000007481 -0.000003107 15 1 0.000005933 0.000002085 0.000006710 16 1 -0.000002993 -0.000002540 -0.000000660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024405 RMS 0.000007034 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 --- 0.00057 0.00088 0.00154 0.00667 0.01126 Eigenvalues --- 0.01548 0.01807 0.03257 0.03647 0.05692 Eigenvalues --- 0.05835 0.06061 0.06280 0.07450 0.07814 Eigenvalues --- 0.08638 0.09878 0.10606 0.12092 0.12690 Eigenvalues --- 0.15675 0.16951 0.18738 0.19659 0.22056 Eigenvalues --- 0.24975 0.28084 0.28926 0.35947 0.43711 Eigenvalues --- 0.56903 0.62335 0.68909 0.74193 0.83151 Eigenvalues --- 0.84677 0.90134 0.96580 1.06351 1.06868 Eigenvalues --- 1.69914 1.70373 Angle between quadratic step and forces= 81.09 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000008 0.000005 -0.000001 -0.000005 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.55588 0.00001 0.00000 0.00005 0.00005 -2.55584 Y1 -0.75993 -0.00001 0.00000 0.00011 0.00011 -0.75982 Z1 -0.59937 0.00000 0.00000 -0.00014 -0.00015 -0.59952 X2 -4.79586 0.00000 0.00000 0.00013 0.00012 -4.79574 Y2 -1.29145 -0.00001 0.00000 -0.00017 -0.00017 -1.29162 Z2 0.34263 0.00001 0.00000 -0.00007 -0.00009 0.34255 X3 3.20711 0.00000 0.00000 -0.00020 -0.00019 3.20692 Y3 0.25625 0.00000 0.00000 -0.00028 -0.00030 0.25595 Z3 -0.54246 0.00000 0.00000 -0.00011 -0.00009 -0.54256 X4 1.24653 -0.00002 0.00000 0.00005 0.00005 1.24658 Y4 1.73166 0.00000 0.00000 0.00010 0.00009 1.73175 Z4 0.91127 -0.00001 0.00000 -0.00009 -0.00008 0.91119 X5 -1.32804 0.00002 0.00000 -0.00006 -0.00006 -1.32810 Y5 1.81051 0.00001 0.00000 0.00020 0.00019 1.81071 Z5 -0.49632 0.00001 0.00000 0.00023 0.00023 -0.49609 X6 -5.93911 -0.00001 0.00000 0.00008 0.00007 -5.93904 Y6 0.11622 0.00000 0.00000 -0.00040 -0.00039 0.11583 Z6 1.25736 0.00000 0.00000 0.00025 0.00022 1.25758 X7 -5.58362 0.00000 0.00000 0.00010 0.00009 -5.58353 Y7 -3.15787 0.00000 0.00000 -0.00012 -0.00012 -3.15799 Z7 0.23723 0.00000 0.00000 -0.00061 -0.00063 0.23660 X8 -1.46028 0.00000 0.00000 -0.00006 -0.00006 -1.46034 Y8 -2.21904 0.00000 0.00000 0.00039 0.00038 -2.21866 Z8 -1.49269 -0.00001 0.00000 -0.00074 -0.00074 -1.49343 X9 1.90852 0.00000 0.00000 0.00034 0.00034 1.90886 Y9 3.65910 0.00000 0.00000 0.00003 0.00002 3.65912 Z9 1.16410 0.00000 0.00000 -0.00033 -0.00031 1.16379 X10 -2.57506 -0.00001 0.00000 -0.00010 -0.00009 -2.57515 Y10 3.13612 0.00001 0.00000 0.00001 0.00001 3.13613 Z10 0.44530 0.00000 0.00000 0.00048 0.00047 0.44577 X11 0.97359 0.00001 0.00000 0.00030 0.00029 0.97388 Y11 0.91203 0.00000 0.00000 0.00036 0.00035 0.91237 Z11 2.76787 0.00001 0.00000 0.00008 0.00009 2.76796 X12 -1.01249 -0.00001 0.00000 -0.00040 -0.00039 -1.01287 Y12 2.50539 0.00000 0.00000 0.00049 0.00048 2.50588 Z12 -2.40376 0.00000 0.00000 0.00028 0.00028 -2.40348 X13 3.69623 0.00000 0.00000 -0.00054 -0.00053 3.69570 Y13 1.02027 0.00000 0.00000 -0.00071 -0.00073 1.01954 Z13 -2.36488 0.00000 0.00000 -0.00039 -0.00037 -2.36524 X14 4.30074 0.00000 0.00000 0.00002 0.00002 4.30076 Y14 -1.83263 -0.00001 0.00000 -0.00004 -0.00006 -1.83269 Z14 0.25098 0.00000 0.00000 0.00025 0.00027 0.25125 X15 3.86090 0.00001 0.00000 0.00057 0.00056 3.86146 Y15 -2.65063 0.00000 0.00000 0.00055 0.00054 -2.65010 Z15 2.05655 0.00001 0.00000 0.00066 0.00068 2.05723 X16 5.68367 0.00000 0.00000 -0.00026 -0.00026 5.68340 Y16 -2.80808 0.00000 0.00000 -0.00038 -0.00040 -2.80848 Z16 -0.86748 0.00000 0.00000 0.00019 0.00023 -0.86725 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-8.580744D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RHF|3-21G|C6H10|HD1311|06-Feb-2014 |0||# freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.3 52514,-0.402137,-0.317171|C,-2.537861,-0.683407,0.181314|C,1.697132,0. 135602,-0.287059|C,0.659636,0.916354,0.482222|C,-0.702767,0.958082,-0. 262641|H,-3.142842,0.061503,0.665364|H,-2.954723,-1.671073,0.125537|H, -0.772748,-1.174266,-0.789895|H,1.009946,1.936311,0.616016|H,-1.362661 ,1.659562,0.235643|H,0.515199,0.482623,1.464693|H,-0.535784,1.325797,- 1.272014|H,1.955961,0.539906,-1.251438|C,2.275855,-0.969784,0.132812|H ,2.043101,-1.402654,1.088279|H,3.007666,-1.485971,-0.45905||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=2.704e-009|RMSF=7.034e-0 06|ZeroPoint=0.1531756|Thermal=0.1600151|Dipole=0.0624931,0.1167571,-0 .0202271|DipoleDeriv=0.048865,0.0194644,-0.146623,0.1637642,0.097364,0 .058129,-0.1420878,0.0670404,-0.1420947,-0.1653462,-0.0157139,-0.12497 99,-0.07269,0.0551699,0.1093242,-0.1226553,0.1127142,-0.28286,-0.04274 33,-0.154844,-0.0999305,-0.1507813,0.0419615,-0.1072333,-0.2403851,-0. 0562649,0.0576847,0.0957244,0.0529055,0.0101775,-0.002974,0.0950393,0. 0371193,0.014079,0.0715511,0.0680154,0.0631776,-0.0265598,0.0037545,0. 0344975,0.0724902,-0.0560207,0.0499352,-0.0754801,0.1635691,0.0263405, 0.0283113,0.0705526,0.0730221,-0.0357963,-0.0843045,0.082441,-0.063484 8,0.1054701,0.0249654,-0.0661674,0.0437135,-0.1026059,-0.0824697,-0.02 95445,0.0565383,-0.0351279,0.1487013,0.0483712,0.0447244,0.0781041,0.0 303343,-0.047942,-0.0573119,0.0858705,-0.049531,0.0930179,-0.050809,-0 .0527187,-0.0124107,-0.0646832,-0.1510046,-0.0443375,0.0073002,-0.0443 644,0.074252,-0.0857313,0.1188267,0.0428595,0.0372458,-0.0473498,-0.04 09415,0.037859,-0.0789492,0.0297312,0.025878,0.0278571,0.0147141,0.022 6795,0.0283165,0.0924421,0.0335455,0.0300924,-0.1034936,0.0319334,-0.0 596278,0.0519784,-0.0745382,0.0128941,0.0634078,0.0005152,0.0731392,-0 .1217808,0.0856199,0.0415011,0.0554357,0.0446975,0.0318921,0.0753245,0 .0904476,0.0664257,-0.0764421,-0.2445623,-0.091181,-0.1611116,-0.10328 06,-0.1787451,-0.0661414,-0.1270843,-0.0797891,0.0131706,0.1076862,0.0 206424,0.0818707,0.0395188,0.0655444,0.0551899,0.0634767,0.0845753,-0. 0552848,0.0306307,0.1125797,0.0918951,0.1257936,0.0426354,-0.0051014,0 .1102042,-0.0225467,0.0283437|Polar=68.8892405,-5.3158994,58.9725054,- 9.0511455,-4.0034425,42.4936921|PolarDeriv=13.4429028,3.9077093,-0.872 1145,-0.4587305,-1.1539744,-1.3157131,2.9834842,-0.1076254,0.8717493,- 3.2108073,0.0225706,1.4476226,1.968644,-2.9522723,0.1226955,5.1714062, 2.860198,-4.6724422,-13.3984965,-3.3623607,1.4537651,0.2701049,0.62601 41,1.1816773,-0.9790359,1.3681769,1.1407088,2.9761039,0.177855,-1.6125 144,-1.8638231,2.9029197,0.7376916,-6.2937833,-3.1963571,4.275614,-8.3 179053,5.0738764,1.0560899,-3.5082098,2.3306724,-1.909962,0.7401994,-3 .5375288,10.0958247,0.4552689,-0.5545418,-2.4195496,-4.6159128,2.82482 22,0.7534564,-2.9416647,-0.6322732,2.5599065,10.4622683,-1.483367,-1.9 215936,3.5597712,-1.3342372,1.1777809,-0.5973231,-1.9756776,-7.0977098 ,-1.2155314,-1.5647245,3.1776099,6.7148173,-1.1007625,-0.8105384,1.760 1014,1.718094,-4.0282674,-10.2756107,-1.7059737,2.1812192,-3.3413172,1 .8886751,-1.1689226,-2.0192056,1.9217809,-0.3081087,2.0283069,0.528151 3,-2.3148693,-7.030636,2.6708765,-0.7826454,-2.3984402,-3.6681246,4.54 26303,-4.6208369,1.4976345,-1.3734427,2.0546478,-0.3028155,-0.7422227, 1.6548584,-2.7821866,2.2439569,-1.1786804,1.3191843,0.9967087,2.126585 8,-0.6236553,0.4763045,-1.4862801,1.8240963,1.8249736,-3.3834011,-2.62 31077,-1.8052,0.6701948,-0.1726058,-0.406311,-2.5732705,-4.1364333,-6. 929935,-0.2718774,0.1651927,-0.0529093,0.9427821,-0.4735851,-0.1266127 ,-0.6769653,-1.4357687,-0.5241443,3.2908517,-1.0284964,1.5773172,-1.38 38957,0.4768783,0.7351796,-0.1671734,2.0618007,-3.317896,1.0154054,-1. 7233452,-1.118515,-1.4591058,0.6093507,-1.0844645,0.5664991,-2.03474,- 1.6020423,1.5380178,3.2369896,1.7392971,-0.0842294,0.5830691,0.0383359 ,1.8144264,2.0180125,9.9033179,0.4678197,1.4745481,0.1292572,-1.058929 3,0.6441801,1.0783455,0.6902177,2.2220357,1.2975829,-3.1713569,2.44652 79,-2.2891596,1.3372177,-0.5529575,0.0152221,1.0112941,-2.6594237,4.92 47702,-0.2713696,1.0978254,0.6321288,1.4115308,-0.5600996,1.26233,-0.9 539417,2.2490802,1.1640508,-1.2890442,-0.6086851,0.3579385,1.4351211,0 .1601514,-0.447779,-0.610301,0.5555913,-0.3411152,0.2793105,1.8792909, -1.3034276,-0.0010922,0.0059185,0.3296243,-0.2313631,-0.4733925,6.3915 936,2.5167002,1.5188418,-0.2220402,-1.7887297,-0.297773,0.2556477,0.43 971,0.1425756,2.6906908,-0.6583093,-2.8735752,1.4930286,-0.3045881,-0. 8611458,-1.4671725,0.6067006,2.9567728,-7.3158452,1.799083,1.0340831,- 0.5178888,-1.5316001,-0.8598903,1.1374854,1.6406237,0.0791471,1.524342 2,-0.4034514,-2.0074677,1.4561224,-0.1866379,-0.6332029,-1.3049331,1.8 307566,2.1016252,-6.4333165,6.5867142,-3.9205127,-1.9877187,4.2341979, -3.1333069,1.4193403,0.139069,3.236707,-9.9868963,-0.6305593,0.966977, 1.9598313,6.2492559,-4.0957052,-0.2332869,1.8935656,0.3257414,-1.03508 01,-0.4112199,-1.1666982,0.4635024,1.0410134,0.7942825,-0.5007794,-1.1 19195,0.6992379,-2.3767975,-0.0095846,2.2041791,-1.296431,-0.2238741,- 0.0179432,1.8469313,0.2146662,-2.6030539,5.5276946,5.2313335,-2.816461 ,2.1600284,-2.5055564,0.9478177,0.5310207,-2.3581606,3.1158453,-3.0369 021,0.6279555,-1.1121201,-1.1740934,-2.6690167,1.6603043,-0.7977255,2. 2485249,-2.2139337,-1.9729082|HyperPolar=-7.2811055,-15.7484263,0.1118 632,17.2481654,-6.6256934,-1.1487821,3.8607973,11.4084107,6.7406203,-1 1.4940197|PG=C01 [X(C6H10)]|NImag=0||0.86351807,0.05691176,0.61042855, -0.29907335,0.07896204,0.36298063,-0.54903278,-0.10333663,0.20207016,0 .84079570,-0.10141043,-0.15914408,0.02596375,0.11189665,0.70398417,0.2 0259203,0.02711646,-0.16331956,-0.30412875,0.09051483,0.31797814,0.000 29278,-0.00077810,0.00098406,-0.00007184,0.00103965,0.00011159,0.45081 862,-0.00188733,0.00149395,0.00077811,-0.00005654,-0.00069458,-0.00011 638,-0.27622190,0.74884784,-0.00005592,0.00059453,-0.00032205,-0.00037 927,-0.00015399,0.00020166,-0.07076336,-0.23562047,0.62766917,-0.02256 794,-0.00657109,-0.00839469,0.00200675,-0.00014921,-0.00148189,-0.1414 3391,0.03868627,0.04308778,0.46939052,-0.03657237,0.00321033,-0.018370 47,0.00007458,-0.00541763,-0.00020200,0.03565559,-0.12716369,-0.022164 57,0.03976566,0.63132140,-0.00243292,-0.00201257,-0.00028428,0.0011812 8,0.00128512,-0.00080719,0.04727532,-0.02892288,-0.14052321,-0.0360381 3,-0.04654686,0.61608325,-0.11680685,-0.03008155,0.00681809,-0.0132674 7,-0.03966171,0.00192263,-0.03129988,0.00791299,-0.01276997,-0.1382120 0,0.00036415,-0.03206690,0.52506706,-0.03890967,-0.19781396,-0.0038757 5,-0.00649667,-0.00598464,-0.00114475,0.02249564,-0.00260638,0.0120611 0,0.00742811,-0.08839537,0.00123934,-0.05006987,0.57647597,0.00445778, -0.01088932,-0.09550023,0.00982779,0.01474513,0.00952313,0.01681068,0. 00196579,0.01442096,-0.02961798,-0.00021480,-0.11207550,-0.08615208,0. 01075602,0.61294103,-0.01565664,0.02790436,0.01952643,-0.15733935,0.10 843415,0.08042232,-0.00005691,0.00014993,-0.00003738,-0.00016494,-0.00 073505,0.00004097,-0.00058895,0.00311827,-0.00400670,0.16458895,-0.007 54052,0.00868224,0.00345564,0.11640796,-0.21517080,-0.09937666,-0.0001 1717,-0.00001827,0.00000378,0.00012659,0.00055776,-0.00012919,-0.00000 775,0.00090369,0.00302764,-0.12396573,0.22077674,0.01008126,-0.0137804 5,0.00140880,0.08235662,-0.09550625,-0.11294720,0.00005261,-0.00006148 ,-0.00008681,-0.00069166,-0.00111536,0.00054692,-0.00465220,0.00187569 ,-0.00813659,-0.09674986,0.10898966,0.10508986,-0.00910606,-0.03709653 ,-0.00166263,-0.10898797,-0.10251599,0.00290124,0.00008566,-0.00008503 ,-0.00005955,0.00041316,0.00016077,0.00000906,-0.00090706,-0.00003489, 0.00822585,0.01015755,0.01810937,0.00200257,0.11032456,0.00084566,-0.0 0283643,-0.00317452,-0.11073559,-0.32705249,-0.01920191,-0.00003580,-0 .00005974,-0.00019564,-0.00035118,-0.00087058,0.00037683,-0.00175744,0 .00229315,-0.00265564,-0.01032451,-0.01730299,-0.00071909,0.12179742,0 .34388362,0.00867151,0.01547931,0.00752932,0.00062055,-0.02314268,-0.0 5407738,-0.00024178,0.00009242,0.00009364,0.00107095,0.00286538,-0.000 30244,0.00708024,-0.00440339,0.01130716,-0.00537950,-0.01429627,0.0033 8846,-0.00677010,0.02274307,0.03973491,-0.15107959,0.11086505,0.075460 69,-0.01484947,0.02722654,0.01924329,-0.00076585,-0.00071348,-0.000102 67,0.00094547,0.00106223,0.00016491,0.01020315,-0.01322746,-0.00620326 ,-0.00153782,-0.00306897,0.00665235,-0.00087510,0.00065390,-0.00427726 ,0.15952635,0.11568169,-0.22307407,-0.09900601,-0.00880633,0.01018971, 0.00413228,0.00017825,-0.00009632,0.00015841,0.00075137,0.00030978,0.0 0018895,0.01807025,-0.02098963,-0.01565262,-0.00323267,0.00126697,-0.0 0170047,0.00125023,0.00090574,0.00222950,-0.12048281,0.23446888,0.0758 6015,-0.09514464,-0.11572120,0.01034311,-0.01357337,0.00227656,0.00037 489,-0.00061070,0.00036266,0.00035719,0.00019679,0.00008231,0.00186768 ,-0.00015226,0.00437872,0.00684169,-0.00180303,0.01040104,-0.00419899, 0.00260270,-0.00755204,-0.09116549,0.10842602,0.10469571,-0.00603665,0 .00294892,-0.00398767,-0.00024438,-0.00150847,-0.00010479,0.00822108,0 .03240241,0.00374560,-0.08142908,-0.08269916,-0.00759705,-0.01532262,- 0.03496612,-0.00543481,-0.00023906,0.00015570,-0.00035120,-0.00001541, -0.00027419,0.00082982,0.00023503,-0.00011765,0.00003398,0.09777846,-0 .00024513,0.00102526,0.00005472,0.00005891,0.00011696,-0.00026764,-0.0 0308209,-0.02154271,-0.00128052,-0.08511795,-0.29958862,-0.02894397,0. 00229187,0.00207971,0.00150419,-0.00000002,-0.00002419,0.00002253,0.00 004658,-0.00000362,0.00001250,0.00020514,0.00017465,0.00012354,0.08873 323,0.33002369,-0.00337667,0.00151076,-0.00140929,-0.00017755,-0.00091 159,0.00023726,-0.00663860,-0.02156489,-0.00145868,-0.00785024,-0.0280 9204,-0.06522661,-0.00818510,-0.01916233,-0.00315632,-0.00009546,0.000 07753,-0.00013026,-0.00006954,-0.00011824,0.00034361,0.00022123,0.0000 6054,-0.00004109,0.01045147,0.03409628,0.06446702,0.00970419,-0.014287 35,-0.00870167,0.00125731,-0.00079426,-0.00113968,-0.00461999,-0.00044 178,-0.00601055,-0.02315975,0.02067127,0.01680391,-0.16060552,0.110276 52,0.08064658,0.00010363,0.00014556,0.00025592,0.00020478,0.00016576,- 0.00016872,-0.00101103,-0.00317374,0.00036866,0.00098928,-0.00070775,0 .00098112,0.18013209,0.02316253,-0.02793846,-0.01904680,0.00130726,0.0 0189837,0.00012508,-0.00028881,0.00086510,0.00033734,-0.00170998,-0.00 022701,-0.00021100,0.10748638,-0.17322766,-0.08217825,-0.00159239,0.00 055773,0.00073701,0.00005663,0.00063566,0.00027259,-0.00344883,-0.0046 6486,0.00011252,-0.00011568,0.00090598,0.00029787,-0.11640964,0.192151 06,0.00110991,-0.00058200,-0.00149905,-0.00070607,0.00101010,0.0000988 5,-0.00276756,-0.00040398,-0.00252500,-0.01506133,0.01292002,0.0094613 0,0.08095286,-0.08431100,-0.12128611,-0.00030814,0.00000260,0.00045389 ,-0.00017152,0.00009058,0.00006016,-0.00000831,0.00015945,0.00159989,0 .00128366,0.00017442,0.00098406,-0.08684396,0.09408000,0.12765026,0.00 276233,0.00107081,-0.00015902,-0.00015128,0.00003091,0.00078997,-0.006 58237,-0.01155763,0.02799943,-0.06191566,-0.01528622,0.03499046,0.0015 4783,0.01353516,-0.03431420,-0.00008594,0.00007337,-0.00003333,-0.0000 7959,0.00005317,-0.00009782,-0.00009819,-0.00010386,-0.00013601,-0.002 06759,-0.00455542,0.01138626,0.00112543,0.00026869,0.00092669,0.072722 94,0.00001113,0.00033040,-0.00139073,0.00009562,0.00039732,0.00008467, 0.00427439,0.00788343,-0.02171295,-0.01621398,-0.10853554,0.10607226,- 0.00066031,-0.00037659,0.00014544,0.00001112,-0.00001654,-0.00007705,0 .00012953,-0.00002677,0.00006753,0.00009365,0.00002691,-0.00006772,-0. 00437576,-0.01425695,0.03389924,0.00029560,-0.00040908,0.00031119,0.01 379570,0.11420217,0.00154041,0.00020115,0.00055841,-0.00031346,-0.0004 6676,0.00056941,0.00342070,0.00939338,-0.02001963,0.03628113,0.1018496 4,-0.28797515,0.00103536,0.00721452,-0.01679643,-0.00000971,0.00002998 ,-0.00000319,-0.00012876,0.00001967,-0.00011512,-0.00014809,-0.0002230 0,-0.00033199,-0.00034828,-0.00152427,0.00592482,-0.00029017,0.0002869 5,0.00061714,-0.03889795,-0.11407399,0.31535063,-0.00596077,-0.0080521 4,0.01777058,0.00002274,-0.00231938,-0.00114377,0.00234090,0.00042616, -0.00099417,0.00155791,0.01334271,-0.03603818,-0.06164095,-0.01263301, 0.04365462,0.00077054,-0.00032370,0.00111431,-0.00114881,0.00004707,-0 .00142414,0.00034510,0.00010909,-0.00059885,0.00148165,-0.00039974,0.0 0090241,-0.00367545,-0.00870297,0.02235278,-0.00604929,0.00006655,-0.0 0318408,0.07262158,-0.00969880,-0.01284584,0.03643030,-0.00037738,-0.0 0416563,-0.00185107,-0.00031223,-0.00030573,0.00081837,0.00067726,0.00 018486,0.00079299,-0.01224763,-0.09039308,0.08358693,0.00042166,-0.000 14627,0.00110657,-0.00190343,0.00035201,-0.00177031,0.00063532,0.00062 518,-0.00098480,0.00042309,0.00020727,-0.00030207,0.00317273,0.0092570 7,-0.02430386,0.00002389,0.00075639,0.00001409,0.01873863,0.09636421,0 .00080332,-0.00103043,0.00514927,-0.00074176,0.00011191,0.00017991,0.0 0153953,-0.00048124,0.00068494,0.00140617,0.00660248,-0.01945521,0.041 98761,0.08249520,-0.29279700,-0.00018791,0.00003397,0.00002458,-0.0001 0321,0.00014750,-0.00034897,0.00018209,0.00096463,0.00023066,0.0001057 3,-0.00076863,0.00007683,0.00287476,0.00535657,-0.01670538,-0.00343322 ,-0.00061709,-0.00030009,-0.04327292,-0.09311325,0.32192686,-0.0001366 9,0.00022076,-0.00015104,0.00004147,-0.00008284,-0.00010658,-0.0786857 9,-0.02233376,0.06999113,-0.00324569,-0.00803113,0.02307840,0.00169133 ,-0.00113783,0.00088649,0.00005227,0.00000116,-0.00001884,0.00002466,- 0.00000528,0.00005430,-0.00010149,-0.00024953,0.00005400,0.00059824,0. 00052838,-0.00027255,0.00027304,0.00010759,-0.00035414,-0.00218273,0.0 0317321,0.00225760,-0.00046505,0.00038623,-0.00090732,0.06929375,-0.00 013801,0.00000561,0.00007153,0.00001844,-0.00005576,-0.00002246,-0.018 96440,-0.10491816,0.09813254,0.00757860,0.00902380,-0.01757404,-0.0007 9331,0.00038029,-0.00027757,0.00001696,0.00000419,-0.00000331,0.000003 45,0.00001190,0.00000547,-0.00007132,-0.00012723,0.00007739,-0.0010959 9,0.00087845,0.00069405,-0.00017252,-0.00011215,0.00002478,0.00344521, -0.00127795,-0.00192053,-0.00007048,0.00007979,0.00035377,0.01297850,0 .10595350,0.00003697,-0.00019719,0.00011709,0.00001440,-0.00001100,0.0 0005597,0.06655595,0.10293372,-0.29869912,0.00349402,0.00912089,-0.014 17727,-0.00010722,0.00012079,0.00018570,-0.00001694,0.00000573,-0.0000 0289,-0.00001661,0.00002321,-0.00004202,0.00003454,0.00006453,-0.00011 068,-0.00053842,-0.00053340,0.00027157,0.00013918,-0.00011850,0.000329 95,0.00236843,-0.00203309,-0.00038301,0.00057675,-0.00018051,0.0008055 7,-0.07888299,-0.11522800,0.31581678,0.00020718,0.00001849,-0.00063597 ,-0.00019160,0.00003404,0.00013811,-0.20346908,0.21576641,-0.05169566, -0.00595368,0.02902207,-0.00771563,-0.00043922,0.00082814,0.00170294,- 0.00004890,0.00000756,0.00001542,-0.00003424,-0.00006129,0.00001477,-0 .00080201,0.00017712,0.00013780,-0.00281956,0.00174689,0.00191754,-0.0 0077773,-0.00007071,-0.00037484,0.00069406,-0.00050441,-0.00132497,-0. 00008650,0.00005413,-0.00024026,0.01121448,-0.00643315,0.00712028,0.47 506289,-0.00011538,-0.00145602,-0.00091637,-0.00010878,0.00105559,0.00 026505,0.21645187,-0.48284291,0.15608111,0.01474467,-0.01475384,0.0087 0763,-0.00184043,-0.00144260,-0.00259189,-0.00021970,-0.00005158,0.000 22966,0.00007183,0.00004180,-0.00015111,0.00035193,0.00096298,0.000866 51,0.00048439,0.00019376,-0.00035809,0.00075134,0.00027033,0.00059925, -0.00147415,0.00118633,0.00031301,0.00002463,-0.00002335,0.00011349,0. 01114789,-0.00786838,0.00412443,-0.32809527,0.74546212,-0.00018221,-0. 00043576,0.00009840,0.00002565,0.00031492,-0.00006129,-0.05317589,0.15 754432,-0.18393388,0.01230761,-0.01839287,0.01344822,0.00205330,-0.002 47457,-0.00306592,-0.00006069,-0.00002337,0.00006310,0.00008084,0.0000 7843,-0.00002669,-0.00001659,0.00027988,0.00004951,0.00246011,-0.00277 780,-0.00173884,0.00109868,0.00001568,0.00079933,-0.00038398,-0.001122 42,0.00155688,0.00011104,-0.00018713,0.00051101,-0.01525518,0.03440732 ,-0.00688837,-0.13759251,-0.20201778,0.64417599,0.00005458,0.00025657, 0.00026630,-0.00000215,-0.00014730,0.00004021,0.01053883,0.01057321,-0 .01516615,-0.00484912,-0.00442905,-0.00446965,-0.00048447,0.00099213,0 .00040166,0.00001901,-0.00000053,-0.00005588,-0.00001903,-0.00001015,0 .00000294,0.00003805,-0.00008218,-0.00023094,0.00098342,-0.00091710,-0 .00012515,-0.00027457,0.00000528,-0.00019656,0.00016287,0.00007490,0.0 0031612,-0.00001679,-0.00000157,0.00003118,0.00636042,0.00787778,0.003 10661,-0.07436835,-0.01951962,0.06882766,0.06261548,-0.00000308,0.0002 0185,0.00009890,0.00000265,-0.00006567,-0.00004225,-0.00646843,-0.0081 2382,0.03376672,-0.00562979,-0.00210937,-0.00124397,-0.00019454,0.0008 3259,0.00031517,0.00002526,-0.00000729,-0.00002590,-0.00000726,-0.0000 1209,0.00001986,-0.00000418,-0.00006196,-0.00008524,0.00065481,-0.0003 8853,-0.00026266,-0.00019645,0.00001104,-0.00017740,0.00088576,-0.0001 0561,-0.00105377,-0.00019020,0.00007713,-0.00025405,0.00780311,0.00024 019,0.00424670,-0.01560866,-0.11015633,0.10570982,0.01421639,0.1100092 2,0.00000924,0.00027848,0.00027312,-0.00000437,-0.00015812,0.00004995, 0.00689988,0.00431767,-0.00794189,-0.00302101,-0.00377111,-0.00070120, -0.00027347,0.00060776,0.00047597,0.00002147,-0.00000241,-0.00006573,- 0.00003030,-0.00002160,0.00001468,0.00001309,-0.00006298,-0.00029478,0 .00054238,-0.00058060,0.00008566,-0.00022194,-0.00003808,-0.00013981,- 0.00068048,0.00042943,0.00090867,0.00013629,-0.00003801,-0.00001269,0. 00310703,0.00415011,0.00322601,0.06381848,0.11245988,-0.30281371,-0.07 352044,-0.12639180,0.31914486,-0.00015516,0.00000669,-0.00013029,0.000 01432,-0.00007236,-0.00005593,-0.00531227,0.00738005,0.01321071,0.0086 1796,0.00763395,0.00281412,0.00106562,-0.00119848,-0.00088536,0.000026 58,-0.00000289,0.00002191,-0.00003710,-0.00000754,0.00001424,-0.000172 62,0.00003079,0.00009113,-0.00211281,0.00141421,0.00093081,0.00033428, -0.00005537,0.00016653,0.00019718,-0.00026693,-0.00020585,-0.00009681, 0.00000810,-0.00004380,-0.00473222,-0.00417974,-0.00388495,-0.19818774 ,0.10734476,0.11970215,-0.00075817,0.00471462,0.00320415,0.20130897,-0 .00009205,-0.00026930,-0.00003434,0.00005585,0.00010916,-0.00001325,0. 02617354,-0.01071802,-0.02082577,0.00598466,0.00245372,0.00692137,0.00 118891,-0.00173551,-0.00158623,-0.00001164,-0.00001139,0.00002823,0.00 001732,0.00004084,-0.00002387,-0.00007671,0.00008326,0.00001628,-0.000 64953,0.00019887,0.00013565,0.00070470,0.00002687,0.00040586,-0.000205 40,0.00022206,-0.00006008,-0.00006320,-0.00002403,0.00008517,-0.004506 46,-0.00221809,-0.00233830,0.10311865,-0.13057793,-0.07091867,-0.00888 875,0.00965866,0.00882137,-0.12274988,0.13276083,-0.00004151,-0.000070 37,-0.00005937,0.00001166,-0.00002202,0.00004179,-0.01043803,0.0107566 1,0.01207725,0.00415209,0.00531487,0.00190607,0.00048919,-0.00084637,- 0.00041858,-0.00000059,0.00000440,-0.00000396,-0.00000836,0.00000464,- 0.00000728,-0.00005055,-0.00001912,-0.00002529,-0.00109052,0.00068866, 0.00077028,0.00020787,-0.00002899,0.00010051,-0.00032525,0.00008527,0. 00043867,0.00003734,-0.00001823,0.00002972,-0.00348031,-0.00289104,-0. 00050529,0.12471449,-0.07772477,-0.16217375,0.02077207,-0.01462013,-0. 01220913,-0.13494958,0.07938660,0.16003836||-0.00001138,0.00000831,-0. 00000096,0.00000146,0.00000672,-0.00001391,-0.00000329,0.00000259,0.00 000388,0.00002440,-0.00000259,0.00001257,-0.00001645,-0.00000941,-0.00 000709,0.00000691,-0.00000302,0.00000402,0.00000189,-0.00000285,0.0000 0469,0.00000015,0.00000187,0.00000886,-0.00000398,0.00000343,-0.000004 85,0.00000618,-0.00000625,0.00000451,-0.00000780,-0.00000186,-0.000006 77,0.00000878,-0.00000021,0.00000065,-0.00000340,-0.00000469,-0.000002 66,-0.00000053,0.00000748,0.00000311,-0.00000593,-0.00000209,-0.000006 71,0.00000299,0.00000254,0.00000066|||@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 06 18:11:44 2014.