Entering Link 1 = C:\G09W\l1.exe PID= 2924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\hexadiene_anti\hexadiene_antifreque ncy3-21g.chk --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------ hexadiene_anti2frequency ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.95623 0.21925 0.1466 H -3.87297 -0.27407 0.40806 H -2.97472 1.29372 0.15379 C -1.87033 -0.4541 -0.16905 C -0.54395 0.16948 -0.52756 H -1.89063 -1.53084 -0.16525 C 0.54395 -0.1702 0.5273 H -0.2102 -0.19805 -1.49295 H -0.64916 1.2465 -0.60279 H 0.20995 0.19676 1.49281 H 0.64964 -1.24721 0.60202 C 1.87012 0.45413 0.16924 C 2.95641 -0.21856 -0.14651 H 1.88988 1.53088 0.16591 H 3.87294 0.27531 -0.40766 H 2.97543 -1.29302 -0.15409 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 -2.956231 0.219249 0.146599 2 1 0 -3.872971 -0.274074 0.408064 3 1 0 -2.974716 1.293722 0.153791 4 6 0 -1.870331 -0.454098 -0.169047 5 6 0 -0.543946 0.169483 -0.527559 6 1 0 -1.890628 -1.530837 -0.165246 7 6 0 0.543949 -0.170197 0.527297 8 1 0 -0.210203 -0.198051 -1.492945 9 1 0 -0.649161 1.246504 -0.602785 10 1 0 0.209954 0.196757 1.492815 11 1 0 0.649637 -1.247206 0.602024 12 6 0 1.870120 0.454126 0.169237 13 6 0 2.956410 -0.218561 -0.146508 14 1 0 1.889878 1.530877 0.165906 15 1 0 3.872944 0.275312 -0.407657 16 1 0 2.975434 -1.293021 -0.154086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073379 0.000000 3 H 1.074656 1.824692 0.000000 4 C 1.316134 2.091897 2.092549 0.000000 5 C 2.505212 3.486337 2.763475 1.508867 0.000000 6 H 2.072573 2.416158 3.042230 1.076937 2.199070 7 C 3.542296 4.419750 3.829303 2.528684 1.552939 8 H 3.225355 4.127407 3.546781 2.138759 1.085558 9 H 2.634275 3.704987 2.445985 2.138091 1.084760 10 H 3.440572 4.250723 3.624699 2.740982 2.156622 11 H 3.919207 4.630182 4.448950 2.752055 2.169702 12 C 4.832117 5.793998 4.917072 3.863972 2.528688 13 C 5.936069 6.852086 6.128249 4.832537 3.542354 14 H 5.020510 6.043751 4.870386 4.265148 2.873637 15 H 6.851860 7.808100 6.945706 5.794323 4.419784 16 H 6.128787 6.946576 6.495407 4.917871 3.829417 6 7 8 9 10 6 H 0.000000 7 C 2.873695 0.000000 8 H 2.522485 2.156595 0.000000 9 H 3.073484 2.169709 1.752657 0.000000 10 H 3.185308 1.085556 3.040916 2.496315 0.000000 11 H 2.668725 1.084760 2.495786 3.058927 1.752671 12 C 4.265581 1.508879 2.741519 2.751483 2.138749 13 C 5.021573 2.505259 3.441039 3.918513 3.225351 14 H 4.876062 2.199041 3.186113 2.668047 2.522441 15 H 6.044808 3.486377 4.251354 4.629333 4.127403 16 H 4.871883 2.763537 3.624884 4.448393 3.546773 11 12 13 14 15 11 H 0.000000 12 C 2.138087 0.000000 13 C 2.634315 1.316141 0.000000 14 H 3.073458 1.076937 2.072589 0.000000 15 H 3.705028 2.091909 1.073379 2.416189 0.000000 16 H 2.446045 2.092553 1.074655 3.042240 1.824689 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 2.956231 0.219249 -0.146599 2 1 0 3.872971 -0.274074 -0.408064 3 1 0 2.974716 1.293722 -0.153791 4 6 0 1.870331 -0.454097 0.169047 5 6 0 0.543946 0.169483 0.527559 6 1 0 1.890628 -1.530837 0.165246 7 6 0 -0.543949 -0.170197 -0.527297 8 1 0 0.210203 -0.198051 1.492945 9 1 0 0.649161 1.246504 0.602785 10 1 0 -0.209954 0.196757 -1.492815 11 1 0 -0.649637 -1.247206 -0.602024 12 6 0 -1.870120 0.454126 -0.169237 13 6 0 -2.956410 -0.218561 0.146508 14 1 0 -1.889878 1.530877 -0.165906 15 1 0 -3.872944 0.275312 0.407657 16 1 0 -2.975434 -1.293021 0.154086 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9049938 1.3638470 1.3466263 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0941858396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535292 A.U. after 11 cycles Convg = 0.4054D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 1.16D-08 4.26D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.48D-10 5.89D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.53D-12 4.20D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 9.80D-14 6.56D-08. Inverted reduced A of dimension 29 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.82D-03 1.22D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.55D-05 7.42D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-07 4.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.34D-10 3.23D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-12 2.72D-07. 20 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-14 1.68D-08. Inverted reduced A of dimension 290 with in-core refinement. Isotropic polarizability for W= 0.000000 57.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05403 -0.97643 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56537 -0.52795 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34212 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39230 0.43782 0.51321 0.53019 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85537 0.90360 0.92872 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99996 1.01559 1.01846 Alpha virt. eigenvalues -- 1.09461 1.10507 1.11894 1.12370 1.12456 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39599 1.42242 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66278 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81099 1.98569 2.16363 2.22782 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195547 0.396011 0.399803 0.544574 -0.080096 -0.040981 2 H 0.396011 0.466153 -0.021669 -0.051142 0.002628 -0.002116 3 H 0.399803 -0.021669 0.469531 -0.054804 -0.001950 0.002310 4 C 0.544574 -0.051142 -0.054804 5.268848 0.273821 0.398240 5 C -0.080096 0.002628 -0.001950 0.273821 5.462912 -0.040148 6 H -0.040981 -0.002116 0.002310 0.398240 -0.040148 0.459303 7 C 0.000760 -0.000070 0.000056 -0.082165 0.234622 -0.000138 8 H 0.000950 -0.000059 0.000058 -0.045510 0.382647 -0.000553 9 H 0.001785 0.000055 0.002262 -0.049633 0.391657 0.002211 10 H 0.000918 -0.000010 0.000062 0.000960 -0.049127 0.000209 11 H 0.000182 0.000000 0.000003 -0.000102 -0.043496 0.001402 12 C -0.000055 0.000001 -0.000001 0.004458 -0.082155 -0.000032 13 C 0.000000 0.000000 0.000000 -0.000055 0.000763 0.000002 14 H 0.000002 0.000000 0.000000 -0.000032 -0.000140 0.000000 15 H 0.000000 0.000000 0.000000 0.000001 -0.000070 0.000000 16 H 0.000000 0.000000 0.000000 -0.000001 0.000056 0.000000 7 8 9 10 11 12 1 C 0.000760 0.000950 0.001785 0.000918 0.000182 -0.000055 2 H -0.000070 -0.000059 0.000055 -0.000010 0.000000 0.000001 3 H 0.000056 0.000058 0.002262 0.000062 0.000003 -0.000001 4 C -0.082165 -0.045510 -0.049633 0.000960 -0.000102 0.004458 5 C 0.234622 0.382647 0.391657 -0.049127 -0.043496 -0.082155 6 H -0.000138 -0.000553 0.002211 0.000209 0.001402 -0.000032 7 C 5.462916 -0.049123 -0.043499 0.382649 0.391647 0.273833 8 H -0.049123 0.500989 -0.022574 0.003367 -0.001048 0.000963 9 H -0.043499 -0.022574 0.499266 -0.001042 0.002813 -0.000108 10 H 0.382649 0.003367 -0.001042 0.500979 -0.022573 -0.045512 11 H 0.391647 -0.001048 0.002813 -0.022573 0.499277 -0.049631 12 C 0.273833 0.000963 -0.000108 -0.045512 -0.049631 5.268815 13 C -0.080088 0.000917 0.000182 0.000949 0.001784 0.544577 14 H -0.040155 0.000209 0.001405 -0.000552 0.002211 0.398238 15 H 0.002628 -0.000010 0.000000 -0.000059 0.000055 -0.051140 16 H -0.001949 0.000061 0.000003 0.000058 0.002262 -0.054803 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000055 -0.000032 0.000001 -0.000001 5 C 0.000763 -0.000140 -0.000070 0.000056 6 H 0.000002 0.000000 0.000000 0.000000 7 C -0.080088 -0.040155 0.002628 -0.001949 8 H 0.000917 0.000209 -0.000010 0.000061 9 H 0.000182 0.001405 0.000000 0.000003 10 H 0.000949 -0.000552 -0.000059 0.000058 11 H 0.001784 0.002211 0.000055 0.002262 12 C 0.544577 0.398238 -0.051140 -0.054803 13 C 5.195546 -0.040980 0.396009 0.399801 14 H -0.040980 0.459313 -0.002116 0.002310 15 H 0.396009 -0.002116 0.466151 -0.021669 16 H 0.399801 0.002310 -0.021669 0.469532 Mulliken atomic charges: 1 1 C -0.419400 2 H 0.210217 3 H 0.204340 4 C -0.207458 5 C -0.451926 6 H 0.220290 7 C -0.451924 8 H 0.228716 9 H 0.215217 10 H 0.228724 11 H 0.215211 12 C -0.207449 13 C -0.419408 14 H 0.220289 15 H 0.210219 16 H 0.204340 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004843 4 C 0.012832 5 C -0.007992 7 C -0.007989 12 C 0.012840 13 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.143442 2 H 0.029275 3 H 0.036941 4 C 0.024171 5 C 0.081288 6 H 0.011293 7 C 0.081280 8 H -0.018774 9 H -0.020736 10 H -0.018761 11 H -0.020754 12 C 0.024151 13 C -0.143438 14 H 0.011291 15 H 0.029275 16 H 0.036940 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.077226 2 H 0.000000 3 H 0.000000 4 C 0.035463 5 C 0.041778 6 H 0.000000 7 C 0.041765 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.035442 13 C -0.077223 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8997 YY= -36.1947 ZZ= -42.0926 XY= 0.0377 XZ= -1.6278 YZ= -0.2388 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8676 ZZ= -3.0302 XY= 0.0377 XZ= -1.6278 YZ= -0.2388 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0026 YYY= 0.0008 ZZZ= 0.0003 XYY= -0.0001 XXY= 0.0005 XXZ= -0.0021 XZZ= 0.0011 YZZ= -0.0011 YYZ= 0.0004 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1529 YYYY= -93.2268 ZZZZ= -87.8226 XXXY= -3.9005 XXXZ= -36.2332 YYYX= 1.7143 YYYZ= -0.1276 ZZZX= -1.0246 ZZZY= -1.3290 XXYY= -183.2051 XXZZ= -217.8930 YYZZ= -33.4083 XXYZ= 1.2344 YYXZ= -0.6189 ZZXY= 0.2029 N-N= 2.130941858396D+02 E-N=-9.643633266918D+02 KE= 2.312828672736D+02 Exact polarizability: 85.799 10.678 54.906 -11.170 -2.521 32.644 Approx polarizability: 61.365 9.975 50.808 -9.479 -3.058 29.389 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 --- -1.8389 -1.0446 -0.0003 -0.0002 0.0003 1.9880 Low frequencies --- 71.3257 85.7073 116.2609 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 71.3257 85.7073 116.2608 Red. masses -- 2.6551 2.7316 2.4549 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3553 Depolar (P) -- 0.7318 0.7303 0.7423 Depolar (U) -- 0.8452 0.8441 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.21 -0.05 0.18 -0.03 -0.13 0.02 -0.10 2 1 0.07 0.05 0.24 0.01 0.33 -0.12 -0.11 0.07 -0.11 3 1 0.10 0.03 0.45 -0.20 0.18 0.06 -0.24 0.02 -0.27 4 6 -0.02 0.00 -0.10 0.06 0.00 -0.04 -0.03 -0.04 0.12 5 6 -0.04 -0.03 -0.12 0.00 -0.18 0.07 -0.06 -0.09 0.10 6 1 -0.06 0.00 -0.33 0.20 0.01 -0.13 0.06 -0.04 0.29 7 6 -0.04 -0.03 -0.12 0.00 -0.18 0.07 0.06 0.09 -0.10 8 1 -0.04 -0.05 -0.13 0.06 -0.30 0.04 -0.18 -0.25 -0.01 9 1 -0.06 -0.03 -0.09 -0.11 -0.18 0.16 -0.07 -0.10 0.28 10 1 -0.04 -0.05 -0.13 0.06 -0.30 0.04 0.18 0.25 0.01 11 1 -0.06 -0.03 -0.09 -0.11 -0.18 0.16 0.07 0.10 -0.28 12 6 -0.02 0.00 -0.10 0.06 0.00 -0.04 0.03 0.04 -0.12 13 6 0.05 0.03 0.21 -0.05 0.18 -0.03 0.13 -0.02 0.10 14 1 -0.06 0.00 -0.33 0.20 0.01 -0.13 -0.06 0.04 -0.29 15 1 0.07 0.05 0.24 0.01 0.33 -0.12 0.11 -0.07 0.11 16 1 0.10 0.03 0.45 -0.20 0.18 0.06 0.24 -0.02 0.27 4 5 6 A A A Frequencies -- 248.8432 376.4897 444.6564 Red. masses -- 1.7818 2.5309 1.9625 Frc consts -- 0.0650 0.2114 0.2286 IR Inten -- 0.4337 0.0000 0.0000 Raman Activ -- 0.0000 11.2675 6.8870 Depolar (P) -- 0.7285 0.4790 0.5543 Depolar (U) -- 0.8429 0.6477 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 0.16 0.00 -0.02 0.07 -0.05 -0.04 2 1 0.09 0.10 0.27 0.21 -0.02 0.17 -0.09 -0.29 -0.15 3 1 -0.16 0.04 -0.27 0.12 0.00 -0.28 0.37 -0.05 0.02 4 6 0.04 -0.02 0.10 0.17 0.00 0.04 -0.03 0.15 0.02 5 6 -0.03 -0.04 -0.14 0.06 -0.08 0.00 -0.07 0.03 0.08 6 1 0.17 -0.01 0.41 0.29 0.00 0.28 -0.14 0.14 -0.10 7 6 -0.03 -0.04 -0.14 -0.06 0.08 0.00 0.07 -0.03 -0.08 8 1 -0.10 0.05 -0.13 0.10 -0.22 -0.04 -0.09 -0.18 -0.01 9 1 -0.04 -0.03 -0.20 0.04 -0.09 0.17 -0.23 0.04 0.24 10 1 -0.10 0.05 -0.13 -0.10 0.22 0.04 0.09 0.18 0.01 11 1 -0.04 -0.03 -0.20 -0.04 0.09 -0.17 0.23 -0.04 -0.24 12 6 0.04 -0.02 0.10 -0.17 0.00 -0.04 0.03 -0.15 -0.02 13 6 -0.01 0.04 0.03 -0.16 0.00 0.02 -0.07 0.05 0.04 14 1 0.17 -0.01 0.41 -0.29 0.00 -0.28 0.14 -0.14 0.10 15 1 0.09 0.10 0.27 -0.21 0.02 -0.17 0.09 0.29 0.15 16 1 -0.16 0.04 -0.27 -0.12 0.00 0.28 -0.37 0.06 -0.02 7 8 9 A A A Frequencies -- 505.5139 682.2700 744.7864 Red. masses -- 1.9491 1.5747 1.4536 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7368 0.0000 32.9187 Raman Activ -- 0.0000 23.8523 0.0000 Depolar (P) -- 0.7054 0.5537 0.6807 Depolar (U) -- 0.8273 0.7127 0.8100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 2 1 -0.02 0.26 -0.10 -0.07 0.08 -0.50 0.14 0.04 0.48 3 1 -0.32 0.03 0.18 0.05 0.01 0.31 -0.15 -0.01 -0.27 4 6 0.00 -0.13 0.00 0.09 -0.04 0.10 -0.04 -0.02 -0.12 5 6 0.10 0.06 -0.01 0.03 0.02 0.06 0.03 0.03 0.05 6 1 -0.02 -0.13 -0.10 0.03 -0.04 -0.21 0.01 -0.01 0.18 7 6 0.10 0.06 -0.01 -0.03 -0.02 -0.06 0.03 0.03 0.05 8 1 0.05 0.28 0.06 -0.09 0.18 0.08 0.16 -0.14 0.03 9 1 0.29 0.06 -0.20 0.10 0.02 -0.10 0.07 0.01 0.21 10 1 0.05 0.28 0.06 0.09 -0.18 -0.08 0.16 -0.14 0.03 11 1 0.29 0.06 -0.20 -0.10 -0.02 0.10 0.07 0.01 0.21 12 6 0.00 -0.13 0.00 -0.09 0.04 -0.10 -0.04 -0.02 -0.12 13 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 14 1 -0.02 -0.13 -0.10 -0.03 0.04 0.21 0.01 -0.01 0.18 15 1 -0.01 0.26 -0.10 0.07 -0.08 0.50 0.14 0.04 0.48 16 1 -0.32 0.03 0.18 -0.05 -0.01 -0.31 -0.15 -0.01 -0.27 10 11 12 A A A Frequencies -- 854.5040 975.4726 1027.8867 Red. masses -- 1.2447 2.9018 1.7799 Frc consts -- 0.5355 1.6268 1.1080 IR Inten -- 5.0363 0.3719 0.0000 Raman Activ -- 0.0000 0.0000 9.7196 Depolar (P) -- 0.4051 0.6555 0.2247 Depolar (U) -- 0.5766 0.7919 0.3670 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.11 0.02 0.03 -0.06 0.04 0.03 2 1 0.03 -0.05 0.12 -0.31 -0.36 0.07 -0.30 -0.34 -0.10 3 1 0.09 0.01 -0.07 0.25 0.01 -0.05 0.34 0.03 -0.05 4 6 0.00 0.01 -0.04 -0.10 0.11 0.03 -0.03 0.05 0.05 5 6 -0.05 -0.05 0.06 0.19 -0.10 -0.05 0.06 -0.11 -0.08 6 1 0.08 0.01 0.00 -0.04 0.12 0.01 0.18 0.06 -0.03 7 6 -0.05 -0.05 0.06 0.19 -0.10 -0.05 -0.06 0.11 0.08 8 1 0.15 0.38 0.28 0.25 -0.06 -0.02 0.08 0.04 -0.02 9 1 -0.04 -0.01 -0.45 0.13 -0.09 -0.13 0.22 -0.12 -0.16 10 1 0.15 0.38 0.28 0.25 -0.06 -0.02 -0.08 -0.04 0.02 11 1 -0.04 -0.01 -0.45 0.13 -0.09 -0.13 -0.22 0.12 0.16 12 6 0.00 0.01 -0.04 -0.10 0.11 0.03 0.03 -0.05 -0.05 13 6 0.02 0.01 0.00 -0.11 0.02 0.03 0.06 -0.04 -0.03 14 1 0.08 0.01 0.00 -0.04 0.12 0.01 -0.18 -0.05 0.03 15 1 0.03 -0.05 0.12 -0.31 -0.36 0.07 0.30 0.34 0.10 16 1 0.09 0.01 -0.07 0.25 0.00 -0.05 -0.34 -0.03 0.05 13 14 15 A A A Frequencies -- 1050.2884 1095.1203 1112.1603 Red. masses -- 2.8444 1.6666 1.2406 Frc consts -- 1.8486 1.1776 0.9041 IR Inten -- 0.0000 0.0000 153.0168 Raman Activ -- 14.3259 9.4933 0.0000 Depolar (P) -- 0.5898 0.2235 0.7031 Depolar (U) -- 0.7419 0.3654 0.8257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.02 -0.02 0.03 -0.05 0.03 0.00 0.10 2 1 -0.06 0.00 -0.01 0.04 -0.12 0.43 -0.10 -0.01 -0.31 3 1 -0.12 -0.02 0.03 0.20 0.02 0.06 -0.15 0.00 -0.56 4 6 -0.04 0.04 0.02 -0.01 -0.01 -0.04 0.00 0.00 -0.01 5 6 0.25 0.08 0.09 0.01 -0.01 0.16 0.00 0.00 0.00 6 1 -0.21 0.05 0.11 0.16 -0.01 -0.08 -0.05 0.00 -0.22 7 6 -0.25 -0.08 -0.09 -0.01 0.01 -0.16 0.00 0.00 0.00 8 1 0.42 -0.19 0.05 -0.12 0.26 0.21 0.00 0.01 0.01 9 1 0.16 0.07 0.31 0.21 -0.01 -0.12 0.02 0.00 0.00 10 1 -0.41 0.19 -0.05 0.12 -0.26 -0.21 0.00 0.01 0.01 11 1 -0.16 -0.07 -0.31 -0.21 0.01 0.12 0.02 0.00 0.00 12 6 0.04 -0.04 -0.02 0.01 0.01 0.04 0.00 0.00 -0.01 13 6 0.05 0.02 -0.02 0.02 -0.03 0.05 0.03 0.00 0.10 14 1 0.21 -0.05 -0.11 -0.16 0.01 0.08 -0.05 0.00 -0.22 15 1 0.06 0.00 0.01 -0.04 0.12 -0.43 -0.10 -0.01 -0.31 16 1 0.12 0.02 -0.03 -0.20 -0.02 -0.06 -0.15 0.00 -0.56 16 17 18 A A A Frequencies -- 1113.7207 1160.2342 1175.0602 Red. masses -- 1.2589 1.1755 1.3868 Frc consts -- 0.9200 0.9323 1.1282 IR Inten -- 0.0000 1.9304 0.0000 Raman Activ -- 4.5986 0.0000 18.2119 Depolar (P) -- 0.5579 0.2083 0.6272 Depolar (U) -- 0.7163 0.3448 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.09 -0.03 0.03 -0.04 0.02 0.00 0.05 2 1 0.07 0.03 0.18 0.00 -0.13 0.35 -0.10 -0.01 -0.34 3 1 0.12 -0.01 0.58 0.15 0.02 -0.15 0.05 0.00 0.08 4 6 0.00 0.01 0.02 0.03 -0.03 0.05 -0.03 -0.01 -0.10 5 6 0.00 0.00 -0.05 -0.02 0.01 0.01 -0.01 0.00 0.05 6 1 0.02 0.01 0.28 0.07 -0.03 -0.48 0.20 -0.01 0.54 7 6 0.00 0.00 0.05 -0.02 0.01 0.01 0.01 0.00 -0.05 8 1 0.04 -0.09 -0.07 -0.19 0.05 -0.04 -0.02 0.06 0.07 9 1 -0.07 0.00 0.02 0.16 -0.01 0.06 0.02 0.01 -0.05 10 1 -0.04 0.09 0.07 -0.19 0.05 -0.04 0.02 -0.06 -0.07 11 1 0.07 0.00 -0.02 0.16 -0.01 0.06 -0.02 -0.01 0.05 12 6 0.00 -0.01 -0.02 0.03 -0.03 0.05 0.03 0.01 0.10 13 6 0.03 0.01 0.09 -0.03 0.03 -0.04 -0.02 -0.01 -0.05 14 1 -0.02 -0.01 -0.28 0.07 -0.03 -0.48 -0.20 0.01 -0.54 15 1 -0.07 -0.03 -0.18 0.00 -0.13 0.35 0.10 0.01 0.35 16 1 -0.12 0.01 -0.58 0.15 0.02 -0.15 -0.05 0.00 -0.08 19 20 21 A A A Frequencies -- 1177.2732 1305.5583 1377.4357 Red. masses -- 1.2544 1.9289 1.3246 Frc consts -- 1.0243 1.9371 1.4807 IR Inten -- 9.6471 0.0000 1.7974 Raman Activ -- 0.0001 4.8380 0.0000 Depolar (P) -- 0.5821 0.7366 0.7048 Depolar (U) -- 0.7359 0.8483 0.8269 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 0.06 -0.05 -0.02 -0.04 0.02 0.01 2 1 0.20 0.20 0.15 0.21 0.26 -0.05 -0.13 -0.15 0.02 3 1 -0.28 -0.03 -0.01 -0.27 -0.04 0.07 0.10 0.01 -0.01 4 6 -0.01 0.05 0.06 -0.06 0.11 0.02 0.05 -0.06 0.02 5 6 0.03 -0.02 -0.01 0.01 -0.14 0.02 -0.02 0.06 -0.03 6 1 -0.38 0.04 -0.25 -0.30 0.11 0.08 0.08 -0.06 -0.08 7 6 0.03 -0.02 -0.01 -0.01 0.14 -0.02 -0.02 0.06 -0.03 8 1 0.16 -0.02 0.03 0.02 0.16 0.13 0.48 -0.12 0.08 9 1 -0.24 0.01 -0.09 0.16 -0.13 -0.27 -0.40 0.09 0.02 10 1 0.16 -0.02 0.03 -0.02 -0.16 -0.13 0.48 -0.12 0.08 11 1 -0.24 0.01 -0.10 -0.16 0.13 0.27 -0.40 0.09 0.02 12 6 -0.01 0.05 0.06 0.06 -0.11 -0.02 0.05 -0.06 0.02 13 6 0.02 -0.05 -0.03 -0.06 0.05 0.02 -0.04 0.02 0.01 14 1 -0.38 0.04 -0.25 0.30 -0.11 -0.08 0.08 -0.06 -0.08 15 1 0.20 0.20 0.15 -0.21 -0.26 0.05 -0.13 -0.15 0.02 16 1 -0.28 -0.03 -0.01 0.27 0.04 -0.07 0.10 0.01 -0.01 22 23 24 A A A Frequencies -- 1429.7362 1443.4643 1469.6093 Red. masses -- 1.2820 1.1095 1.2536 Frc consts -- 1.5441 1.3621 1.5952 IR Inten -- 0.3815 0.0000 1.1952 Raman Activ -- 0.0000 75.1558 0.0000 Depolar (P) -- 0.4658 0.5869 0.6500 Depolar (U) -- 0.6355 0.7397 0.7879 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.03 0.03 -0.01 -0.03 -0.08 0.01 2 1 0.05 0.08 -0.05 0.05 0.06 -0.01 -0.01 -0.03 0.01 3 1 -0.07 -0.02 0.05 0.14 0.04 -0.04 -0.30 -0.08 0.08 4 6 -0.02 0.04 0.04 -0.02 -0.01 -0.01 0.00 0.06 -0.01 5 6 -0.08 -0.01 -0.05 0.02 0.02 -0.03 0.02 0.01 0.01 6 1 0.14 0.04 -0.07 -0.26 -0.02 0.10 0.56 0.08 -0.15 7 6 -0.08 -0.01 -0.05 -0.02 -0.02 0.03 0.02 0.01 0.01 8 1 0.42 -0.03 0.12 -0.43 -0.01 -0.20 -0.09 0.02 -0.03 9 1 0.47 -0.07 0.14 0.37 -0.02 0.17 -0.17 0.04 -0.02 10 1 0.42 -0.03 0.12 0.43 0.01 0.20 -0.09 0.02 -0.03 11 1 0.47 -0.07 0.14 -0.37 0.02 -0.17 -0.17 0.04 -0.02 12 6 -0.02 0.04 0.04 0.02 0.01 0.01 0.00 0.06 -0.01 13 6 0.01 -0.03 -0.01 -0.03 -0.03 0.01 -0.03 -0.08 0.01 14 1 0.14 0.04 -0.07 0.26 0.02 -0.10 0.56 0.08 -0.15 15 1 0.05 0.08 -0.05 -0.05 -0.06 0.01 -0.01 -0.03 0.01 16 1 -0.07 -0.02 0.05 -0.14 -0.04 0.04 -0.30 -0.08 0.08 25 26 27 A A A Frequencies -- 1471.1920 1497.6342 1613.8142 Red. masses -- 1.2665 1.3061 1.1759 Frc consts -- 1.6151 1.7260 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3494 9.9279 42.4771 Depolar (P) -- 0.2651 0.5646 0.4638 Depolar (U) -- 0.4191 0.7217 0.6337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 2 1 -0.03 -0.03 0.01 -0.03 -0.06 0.03 0.22 0.42 -0.07 3 1 0.26 0.07 -0.07 -0.05 0.00 -0.02 0.40 -0.01 -0.12 4 6 0.02 -0.07 0.00 0.01 0.00 -0.02 -0.08 -0.02 0.02 5 6 -0.02 -0.03 0.02 0.11 -0.03 0.02 0.02 0.01 0.01 6 1 -0.52 -0.08 0.14 -0.04 0.00 0.00 0.18 -0.02 -0.06 7 6 0.02 0.03 -0.02 -0.11 0.03 -0.02 -0.02 -0.01 -0.01 8 1 0.24 0.01 0.12 -0.41 -0.01 -0.16 0.05 -0.14 -0.04 9 1 -0.18 -0.01 -0.11 -0.48 0.04 -0.23 -0.06 0.02 -0.14 10 1 -0.24 -0.01 -0.12 0.41 0.00 0.16 -0.05 0.14 0.04 11 1 0.18 0.01 0.11 0.48 -0.04 0.23 0.06 -0.02 0.14 12 6 -0.02 0.07 0.00 -0.01 0.00 0.02 0.08 0.02 -0.02 13 6 -0.01 -0.07 0.00 0.01 0.00 0.00 0.01 0.02 0.00 14 1 0.52 0.08 -0.14 0.04 0.00 0.00 -0.18 0.02 0.06 15 1 0.03 0.03 -0.01 0.03 0.06 -0.03 -0.22 -0.42 0.07 16 1 -0.26 -0.07 0.07 0.05 0.00 0.02 -0.40 0.01 0.12 28 29 30 A A A Frequencies -- 1617.2532 1647.0808 1656.2108 Red. masses -- 1.1807 1.0889 1.0989 Frc consts -- 1.8195 1.7405 1.7759 IR Inten -- 2.6989 0.0000 12.6734 Raman Activ -- 0.0000 22.3386 0.0000 Depolar (P) -- 0.5532 0.7448 0.7478 Depolar (U) -- 0.7124 0.8537 0.8557 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 0.00 0.00 2 1 0.22 0.43 -0.06 -0.05 -0.10 0.02 0.03 0.07 -0.01 3 1 0.41 -0.02 -0.12 -0.10 0.01 0.02 0.07 0.00 -0.01 4 6 -0.08 -0.02 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 5 6 0.02 0.01 0.01 -0.03 0.03 0.04 0.02 -0.04 -0.05 6 1 0.20 -0.02 -0.06 -0.04 0.00 0.00 0.02 0.00 0.01 7 6 0.02 0.01 0.01 0.03 -0.03 -0.04 0.02 -0.04 -0.05 8 1 0.03 -0.10 -0.04 0.02 -0.46 -0.15 -0.01 0.47 0.15 9 1 -0.08 0.02 -0.09 0.21 0.03 -0.44 -0.17 -0.04 0.46 10 1 0.03 -0.10 -0.04 -0.02 0.46 0.15 -0.01 0.47 0.15 11 1 -0.08 0.02 -0.09 -0.21 -0.03 0.44 -0.17 -0.04 0.46 12 6 -0.08 -0.02 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.20 -0.02 -0.06 0.04 0.00 0.00 0.02 0.00 0.01 15 1 0.22 0.43 -0.06 0.05 0.10 -0.02 0.03 0.07 -0.01 16 1 0.41 -0.02 -0.12 0.10 -0.01 -0.02 0.07 0.00 -0.01 31 32 33 A A A Frequencies -- 1855.6332 1858.1474 3198.8143 Red. masses -- 4.0008 4.0482 1.0574 Frc consts -- 8.1168 8.2352 6.3746 IR Inten -- 0.0006 16.8632 0.0000 Raman Activ -- 55.9409 0.0020 141.8704 Depolar (P) -- 0.1643 0.1639 0.1442 Depolar (U) -- 0.2823 0.2816 0.2520 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.12 -0.06 -0.21 -0.12 0.06 0.00 0.00 0.00 2 1 0.02 -0.34 -0.01 -0.02 0.34 0.01 0.00 0.00 0.00 3 1 -0.32 0.16 0.09 0.32 -0.17 -0.09 0.00 -0.01 0.00 4 6 -0.24 -0.10 0.07 0.24 0.10 -0.07 0.00 0.00 0.00 5 6 0.03 0.01 -0.01 -0.04 -0.01 0.01 0.01 -0.02 -0.04 6 1 0.24 -0.13 -0.07 -0.26 0.13 0.07 0.00 0.01 0.00 7 6 -0.03 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.02 0.04 8 1 0.11 -0.04 0.01 -0.08 0.04 0.01 -0.18 -0.20 0.50 9 1 -0.10 0.01 0.02 0.12 -0.02 -0.01 0.04 0.42 0.01 10 1 -0.11 0.04 -0.01 -0.08 0.04 0.01 0.18 0.20 -0.50 11 1 0.10 -0.01 -0.02 0.12 -0.02 0.00 -0.04 -0.42 -0.01 12 6 0.24 0.10 -0.07 0.24 0.10 -0.07 0.00 0.00 0.00 13 6 -0.21 -0.12 0.06 -0.21 -0.12 0.06 0.00 0.00 0.00 14 1 -0.24 0.13 0.07 -0.25 0.13 0.07 0.00 -0.01 0.00 15 1 -0.02 0.34 0.01 -0.02 0.33 0.01 0.00 0.00 0.00 16 1 0.33 -0.17 -0.09 0.32 -0.16 -0.09 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3206.1154 3228.9997 3253.2138 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4074 6.7735 6.8889 IR Inten -- 48.1977 0.0000 24.0673 Raman Activ -- 0.0001 111.2388 0.0001 Depolar (P) -- 0.1607 0.7445 0.7492 Depolar (U) -- 0.2770 0.8535 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 3 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.01 -0.02 -0.04 -0.01 -0.06 0.03 0.02 0.06 -0.03 6 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 0.14 0.00 7 6 0.01 -0.02 -0.04 0.01 0.06 -0.03 0.02 0.06 -0.03 8 1 -0.17 -0.19 0.47 0.13 0.13 -0.37 -0.14 -0.15 0.40 9 1 0.05 0.46 0.02 0.05 0.56 0.04 -0.05 -0.52 -0.04 10 1 -0.17 -0.19 0.47 -0.13 -0.13 0.37 -0.14 -0.15 0.40 11 1 0.05 0.46 0.02 -0.05 -0.56 -0.04 -0.05 -0.52 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.14 0.00 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 -0.01 16 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 37 38 39 A A A Frequencies -- 3302.8954 3304.1443 3315.8337 Red. masses -- 1.0706 1.0694 1.0847 Frc consts -- 6.8812 6.8790 7.0263 IR Inten -- 0.0000 41.4745 11.9667 Raman Activ -- 48.8990 0.0000 4.6954 Depolar (P) -- 0.6408 0.7363 0.1524 Depolar (U) -- 0.7811 0.8482 0.2645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.03 -0.04 0.01 2 1 0.29 -0.17 -0.08 0.31 -0.17 -0.09 0.26 -0.15 -0.07 3 1 0.00 0.29 0.00 0.00 0.31 0.00 0.01 0.53 0.00 4 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.01 0.05 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.01 0.54 0.00 -0.01 0.50 0.00 0.01 -0.50 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.01 0.01 -0.03 0.02 0.02 -0.06 -0.02 -0.01 0.04 9 1 0.00 0.05 0.00 0.01 0.11 0.01 -0.01 -0.05 0.00 10 1 -0.01 -0.01 0.03 0.02 0.02 -0.06 -0.01 -0.01 0.04 11 1 0.00 -0.05 0.00 0.01 0.11 0.01 -0.01 -0.05 0.00 12 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 13 6 0.03 0.01 -0.01 -0.03 -0.01 0.01 -0.02 -0.03 0.01 14 1 0.01 -0.54 0.00 -0.01 0.50 0.00 0.01 -0.39 0.00 15 1 -0.29 0.17 0.08 0.31 -0.17 -0.09 0.19 -0.11 -0.05 16 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 0.40 0.00 40 41 42 A A A Frequencies -- 3315.8422 3385.3860 3385.4363 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0184 7.5216 7.5218 IR Inten -- 0.2257 0.0073 45.2892 Raman Activ -- 248.7996 153.6479 0.0246 Depolar (P) -- 0.1522 0.5932 0.5969 Depolar (U) -- 0.2642 0.7447 0.7475 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 -0.06 -0.01 -0.04 0.05 0.01 2 1 -0.21 0.12 0.06 -0.48 0.25 0.14 0.46 -0.24 -0.13 3 1 0.00 -0.41 0.00 0.02 0.43 -0.01 -0.01 -0.42 0.00 4 6 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 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 0.36 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 10 1 -0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 0.01 11 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 12 6 0.01 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 6 -0.03 -0.04 0.01 -0.04 0.05 0.01 -0.04 0.06 0.01 14 1 0.01 -0.48 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 15 1 0.27 -0.15 -0.08 0.46 -0.24 -0.13 0.47 -0.25 -0.13 16 1 0.01 0.54 0.00 -0.01 -0.42 0.01 -0.02 -0.43 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.470101323.272511340.19457 X 0.99998 0.00413 -0.00571 Y -0.00386 0.99889 0.04695 Z 0.00589 -0.04693 0.99888 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76332 0.06545 0.06463 Rotational constants (GHZ): 15.90499 1.36385 1.34663 Zero-point vibrational energy 401688.2 (Joules/Mol) 96.00579 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.62 123.31 167.27 358.03 541.68 (Kelvin) 639.76 727.32 981.63 1071.58 1229.44 1403.49 1478.90 1511.13 1575.63 1600.15 1602.39 1669.32 1690.65 1693.83 1878.40 1981.82 2057.07 2076.82 2114.44 2116.71 2154.76 2321.92 2326.86 2369.78 2382.91 2669.84 2673.46 4602.37 4612.88 4645.80 4680.64 4752.12 4753.92 4770.74 4770.75 4870.81 4870.88 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121621 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570914 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.697 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.424 16.767 Vibration 1 0.598 1.968 4.116 Vibration 2 0.601 1.959 3.756 Vibration 3 0.608 1.936 3.162 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.114383D-55 -55.941637 -128.810379 Total V=0 0.269780D+15 14.431009 33.228627 Vib (Bot) 0.243708D-68 -68.613130 -157.987570 Vib (Bot) 1 0.289104D+01 0.461054 1.061616 Vib (Bot) 2 0.240067D+01 0.380333 0.875749 Vib (Bot) 3 0.175925D+01 0.245327 0.564887 Vib (Bot) 4 0.784745D+00 -0.105271 -0.242396 Vib (Bot) 5 0.481416D+00 -0.317480 -0.731024 Vib (Bot) 6 0.387330D+00 -0.411919 -0.948478 Vib (Bot) 7 0.323526D+00 -0.490090 -1.128475 Vib (V=0) 0.574799D+02 1.759516 4.051436 Vib (V=0) 1 0.343396D+01 0.535795 1.233714 Vib (V=0) 2 0.295219D+01 0.470144 1.082547 Vib (V=0) 3 0.232892D+01 0.367155 0.845406 Vib (V=0) 4 0.143050D+01 0.155487 0.358022 Vib (V=0) 5 0.119409D+01 0.077037 0.177385 Vib (V=0) 6 0.113247D+01 0.054029 0.124405 Vib (V=0) 7 0.109554D+01 0.039629 0.091248 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160582D+06 5.205696 11.986557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022654 0.000007290 0.000009734 2 1 0.000001089 0.000000998 -0.000000496 3 1 0.000001017 -0.000001598 -0.000002143 4 6 0.000010004 -0.000011131 -0.000005015 5 6 0.000023894 -0.000005312 0.000007085 6 1 0.000000240 0.000001549 -0.000001118 7 6 -0.000010227 0.000002425 -0.000007409 8 1 -0.000000407 0.000004473 -0.000000857 9 1 -0.000001213 -0.000000983 0.000001295 10 1 -0.000000630 -0.000000080 -0.000000200 11 1 -0.000004089 0.000000209 0.000004450 12 6 -0.000007639 0.000006839 0.000001626 13 6 0.000011440 -0.000004370 -0.000006035 14 1 0.000003048 -0.000001341 -0.000002968 15 1 -0.000001531 0.000000129 0.000003343 16 1 -0.000002342 0.000000904 -0.000001292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023894 RMS 0.000006672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00050 0.00077 0.00124 0.00451 0.01330 Eigenvalues --- 0.01578 0.01722 0.03495 0.03606 0.04133 Eigenvalues --- 0.05655 0.06000 0.07432 0.07454 0.07905 Eigenvalues --- 0.09022 0.09844 0.10808 0.11187 0.13841 Eigenvalues --- 0.16246 0.16814 0.18340 0.20647 0.21200 Eigenvalues --- 0.24758 0.26926 0.28980 0.35446 0.47929 Eigenvalues --- 0.55985 0.63150 0.64847 0.75786 0.81835 Eigenvalues --- 0.89475 0.90965 0.93990 1.05868 1.07847 Eigenvalues --- 1.70249 1.70270 Angle between quadratic step and forces= 84.84 degrees. Linear search not attempted -- first point. TrRot= 0.000009 -0.000001 -0.000006 0.000001 0.000000 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.58647 -0.00002 0.00000 -0.00010 -0.00009 -5.58656 Y1 0.41432 0.00001 0.00000 -0.00066 -0.00067 0.41365 Z1 0.27703 0.00001 0.00000 -0.00001 -0.00002 0.27701 X2 -7.31885 0.00000 0.00000 0.00008 0.00009 -7.31877 Y2 -0.51792 0.00000 0.00000 -0.00115 -0.00117 -0.51909 Z2 0.77113 0.00000 0.00000 -0.00036 -0.00037 0.77076 X3 -5.62140 0.00000 0.00000 -0.00052 -0.00051 -5.62191 Y3 2.44478 0.00000 0.00000 -0.00067 -0.00068 2.44410 Z3 0.29062 0.00000 0.00000 0.00049 0.00048 0.29110 X4 -3.53441 0.00001 0.00000 0.00023 0.00024 -3.53418 Y4 -0.85812 -0.00001 0.00000 -0.00007 -0.00007 -0.85819 Z4 -0.31945 -0.00001 0.00000 -0.00027 -0.00028 -0.31973 X5 -1.02791 0.00002 0.00000 0.00008 0.00009 -1.02782 Y5 0.32028 -0.00001 0.00000 0.00060 0.00060 0.32087 Z5 -0.99694 0.00001 0.00000 0.00019 0.00018 -0.99676 X6 -3.57277 0.00000 0.00000 0.00065 0.00066 -3.57211 Y6 -2.89286 0.00000 0.00000 -0.00007 -0.00008 -2.89294 Z6 -0.31227 0.00000 0.00000 -0.00084 -0.00084 -0.31311 X7 1.02791 -0.00001 0.00000 -0.00007 -0.00006 1.02785 Y7 -0.32162 0.00000 0.00000 0.00075 0.00075 -0.32087 Z7 0.99645 -0.00001 0.00000 0.00030 0.00029 0.99674 X8 -0.39723 0.00000 0.00000 0.00039 0.00040 -0.39682 Y8 -0.37426 0.00000 0.00000 0.00105 0.00105 -0.37321 Z8 -2.82126 0.00000 0.00000 0.00013 0.00012 -2.82114 X9 -1.22674 0.00000 0.00000 -0.00036 -0.00036 -1.22709 Y9 2.35555 0.00000 0.00000 0.00058 0.00057 2.35613 Z9 -1.13910 0.00000 0.00000 0.00049 0.00049 -1.13861 X10 0.39676 0.00000 0.00000 0.00009 0.00010 0.39686 Y10 0.37182 0.00000 0.00000 0.00139 0.00139 0.37321 Z10 2.82101 0.00000 0.00000 0.00011 0.00010 2.82111 X11 1.22764 0.00000 0.00000 -0.00052 -0.00051 1.22713 Y11 -2.35688 0.00000 0.00000 0.00075 0.00075 -2.35613 Z11 1.13766 0.00000 0.00000 0.00093 0.00093 1.13859 X12 3.53402 -0.00001 0.00000 0.00019 0.00020 3.53421 Y12 0.85817 0.00001 0.00000 0.00001 0.00001 0.85819 Z12 0.31981 0.00000 0.00000 -0.00010 -0.00010 0.31971 X13 5.58681 0.00001 0.00000 -0.00022 -0.00021 5.58659 Y13 -0.41302 0.00000 0.00000 -0.00065 -0.00064 -0.41366 Z13 -0.27686 -0.00001 0.00000 -0.00017 -0.00018 -0.27704 X14 3.57135 0.00000 0.00000 0.00078 0.00079 3.57214 Y14 2.89294 0.00000 0.00000 -0.00001 0.00000 2.89294 Z14 0.31352 0.00000 0.00000 -0.00042 -0.00043 0.31309 X15 7.31880 0.00000 0.00000 -0.00001 0.00000 7.31880 Y15 0.52026 0.00000 0.00000 -0.00119 -0.00118 0.51909 Z15 -0.77036 0.00000 0.00000 -0.00042 -0.00042 -0.77078 X16 5.62276 0.00000 0.00000 -0.00083 -0.00081 5.62194 Y16 -2.44346 0.00000 0.00000 -0.00066 -0.00065 -2.44410 Z16 -0.29118 0.00000 0.00000 0.00006 0.00005 -0.29113 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001392 0.001800 YES RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-8.014873D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP87|Freq|RHF|3-21G|C6H10|NY210|29-Oct-2012|0||# freq h f/3-21g geom=connectivity||hexadiene_anti2frequency||0,1|C,-2.95623139 ,0.21924885,0.14659935|H,-3.87297119,-0.27407401,0.4080637|H,-2.974715 68,1.29372185,0.15379104|C,-1.87033082,-0.4540975,-0.16904676|C,-0.543 94566,0.16948261,-0.527559|H,-1.8906281,-1.5308367,-0.16524556|C,0.543 949,-0.17019655,0.52729726|H,-0.21020283,-0.198051,-1.49294506|H,-0.64 916078,1.24650411,-0.60278524|H,0.20995449,0.19675669,1.49281478|H,0.6 4963672,-1.24720617,0.60202441|C,1.87012047,0.45412604,0.16923701|C,2. 95641017,-0.21856055,-0.14650794|H,1.88987836,1.53087689,0.16590562|H, 3.87294436,0.27531177,-0.40765686|H,2.97543395,-1.29302077,-0.15408637 ||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6925353|RMSD=4.054e-009|R MSF=6.672e-006|ZeroPoint=0.152995|Thermal=0.1599689|Dipole=-0.0000043, -0.0000553,0.0000052|DipoleDeriv=-0.1615753,0.0703355,-0.0909838,0.021 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4,0.00000297,0.00000153,-0.00000013,-0.00000334,0.00000234,-0.00000090 ,0.00000129|||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 15:01:32 2012.