Entering Link 1 = C:\G03W\l1.exe PID= 4672. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 23-Mar-2011 ****************************************** %chk=//icfs16.cc.ic.ac.uk/ooa08/Desktop/MODULE 3 MODELS/ANTI2/ANTI2FREQ.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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 C 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 3 B4 2 A3 1 D2 0 C 4 B5 1 A4 2 D3 0 H 1 B6 4 A5 6 D4 0 H 1 B7 4 A6 6 D5 0 H 2 B8 1 A7 4 D6 0 H 2 B9 1 A8 4 D7 0 H 3 B10 2 A9 1 D8 0 H 4 B11 1 A10 2 D9 0 H 5 B12 3 A11 2 D10 0 H 5 B13 3 A12 2 D11 0 H 6 B14 4 A13 1 D12 0 H 6 B15 4 A14 1 D13 0 Variables: B1 1.55272 B2 1.50908 B3 1.50908 B4 1.31627 B5 1.31627 B6 1.08556 B7 1.08478 B8 1.08556 B9 1.08478 B10 1.07694 B11 1.07694 B12 1.07336 B13 1.07466 B14 1.07336 B15 1.07466 A1 111.36241 A2 111.36241 A3 124.80187 A4 124.80187 A5 109.96459 A6 109.9634 A7 108.35313 A8 109.41092 A9 115.51267 A10 115.51267 A11 121.86185 A12 121.81915 A13 121.86185 A14 121.81915 D1 -180. D2 114.66022 D3 -114.66022 D4 125.22001 D5 6.7897 D6 58.93325 D7 -58.22888 D8 -64.27506 D9 64.27506 D10 -179.06723 D11 1.15803 D12 179.06723 D13 -1.15803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.5527 calculate D2E/DX2 analytically ! ! B2 1.5091 calculate D2E/DX2 analytically ! ! B3 1.5091 calculate D2E/DX2 analytically ! ! B4 1.3163 calculate D2E/DX2 analytically ! ! B5 1.3163 calculate D2E/DX2 analytically ! ! B6 1.0856 calculate D2E/DX2 analytically ! ! B7 1.0848 calculate D2E/DX2 analytically ! ! B8 1.0856 calculate D2E/DX2 analytically ! ! B9 1.0848 calculate D2E/DX2 analytically ! ! B10 1.0769 calculate D2E/DX2 analytically ! ! B11 1.0769 calculate D2E/DX2 analytically ! ! B12 1.0734 calculate D2E/DX2 analytically ! ! B13 1.0747 calculate D2E/DX2 analytically ! ! B14 1.0734 calculate D2E/DX2 analytically ! ! B15 1.0747 calculate D2E/DX2 analytically ! ! A1 111.3624 calculate D2E/DX2 analytically ! ! A2 111.3624 calculate D2E/DX2 analytically ! ! A3 124.8019 calculate D2E/DX2 analytically ! ! A4 124.8019 calculate D2E/DX2 analytically ! ! A5 109.9646 calculate D2E/DX2 analytically ! ! A6 109.9634 calculate D2E/DX2 analytically ! ! A7 108.3531 calculate D2E/DX2 analytically ! ! A8 109.4109 calculate D2E/DX2 analytically ! ! A9 115.5127 calculate D2E/DX2 analytically ! ! A10 115.5127 calculate D2E/DX2 analytically ! ! A11 121.8618 calculate D2E/DX2 analytically ! ! A12 121.8191 calculate D2E/DX2 analytically ! ! A13 121.8618 calculate D2E/DX2 analytically ! ! A14 121.8191 calculate D2E/DX2 analytically ! ! D1 -180.0 calculate D2E/DX2 analytically ! ! D2 114.6602 calculate D2E/DX2 analytically ! ! D3 -114.6602 calculate D2E/DX2 analytically ! ! D4 125.22 calculate D2E/DX2 analytically ! ! D5 6.7897 calculate D2E/DX2 analytically ! ! D6 58.9333 calculate D2E/DX2 analytically ! ! D7 -58.2289 calculate D2E/DX2 analytically ! ! D8 -64.2751 calculate D2E/DX2 analytically ! ! D9 64.2751 calculate D2E/DX2 analytically ! ! D10 -179.0672 calculate D2E/DX2 analytically ! ! D11 1.158 calculate D2E/DX2 analytically ! ! D12 179.0672 calculate D2E/DX2 analytically ! ! D13 -1.158 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.552719 3 6 0 1.405402 0.000000 2.102427 4 6 0 -1.405402 0.000000 -0.549708 5 6 0 1.940765 0.982254 2.796057 6 6 0 -1.940765 -0.982254 -1.243338 7 1 0 0.531694 0.882557 -0.341813 8 1 0 0.538700 -0.869813 -0.360516 9 1 0 -0.531694 -0.882557 1.894533 10 1 0 -0.538700 0.869813 1.913235 11 1 0 1.991054 -0.875598 1.878509 12 1 0 -1.991054 0.875598 -0.325790 13 1 0 2.952245 0.938476 3.152571 14 1 0 1.387753 1.870923 3.039652 15 1 0 -2.952245 -0.938476 -1.599851 16 1 0 -1.387753 -1.870923 -1.486933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552719 0.000000 3 C 2.528903 1.509083 0.000000 4 C 1.509083 2.528903 3.864509 0.000000 5 C 3.542503 2.505450 1.316267 4.832784 0.000000 6 C 2.505450 3.542503 4.832784 1.316267 5.936521 7 H 1.085560 2.156585 2.741638 2.138800 3.441170 8 H 1.084778 2.169618 2.752060 2.138200 3.919170 9 H 2.156585 1.085560 2.138800 2.741638 3.225417 10 H 2.169618 1.084778 2.138200 2.752060 2.634343 11 H 2.873981 2.199343 1.076940 4.266008 2.072689 12 H 2.199343 2.873981 4.266008 1.076940 5.021604 13 H 4.419863 3.486547 2.091952 5.794539 1.073364 14 H 3.829582 2.763545 2.092620 4.917883 1.074660 15 H 3.486547 4.419863 5.794539 2.091952 6.852354 16 H 2.763545 3.829582 4.917883 2.092620 6.128920 6 7 8 9 10 6 C 0.000000 7 H 3.225417 0.000000 8 H 2.634343 1.752483 0.000000 9 H 3.441170 3.040997 2.496227 0.000000 10 H 3.919170 2.496227 3.058926 1.752483 0.000000 11 H 5.021604 3.186012 2.668820 2.522809 3.073649 12 H 2.072689 2.522809 3.073649 3.186012 2.668820 13 H 6.852354 4.251225 4.629998 4.127547 3.705045 14 H 6.128920 3.625468 4.449008 3.546439 2.445866 15 H 1.073364 4.127547 3.705045 4.251225 4.629998 16 H 1.074660 3.546439 2.445866 3.625468 4.449008 11 12 13 14 15 11 H 0.000000 12 H 4.876763 0.000000 13 H 2.416192 6.044762 0.000000 14 H 3.042303 4.871674 1.824786 0.000000 15 H 6.044762 2.416192 7.808422 6.946459 0.000000 16 H 4.871674 3.042303 6.946459 6.495755 1.824786 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.776360 2 6 0 0.000000 0.000000 0.776360 3 6 0 1.405402 0.000000 1.326067 4 6 0 -1.405402 0.000000 -1.326067 5 6 0 1.940765 0.982254 2.019698 6 6 0 -1.940765 -0.982254 -2.019698 7 1 0 0.531694 0.882557 -1.118173 8 1 0 0.538700 -0.869813 -1.136876 9 1 0 -0.531694 -0.882557 1.118173 10 1 0 -0.538700 0.869813 1.136876 11 1 0 1.991054 -0.875598 1.102150 12 1 0 -1.991054 0.875598 -1.102150 13 1 0 2.952245 0.938476 2.376211 14 1 0 1.387753 1.870923 2.263293 15 1 0 -2.952245 -0.938476 -2.376211 16 1 0 -1.387753 -1.870923 -2.263293 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037764 1.3636360 1.3463995 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 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 213.0814317032 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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 integrals in memory in canonical form, NReq= 4895620. SCF Done: E(RHF) = -231.692535063 A.U. after 11 cycles Convg = 0.4219D-08 -V/T = 2.0018 S**2 = 0.0000 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. Store integrals in memory, NReq= 4652246. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 5.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 27 with in-core refinement. End of Minotr Frequency-dependent properties file 721 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652438. There are 27 degrees of freedom in the 1st order CPHF. 27 vectors were produced by pass 0. AX will form 27 AO Fock derivatives at one time. 27 vectors were produced by pass 1. 27 vectors were produced by pass 2. 27 vectors were produced by pass 3. 27 vectors were produced by pass 4. 27 vectors were produced by pass 5. 17 vectors were produced by pass 6. 3 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.25D-15 Conv= 1.00D-12. Inverted reduced A of dimension 183 with in-core refinement. Isotropic polarizability for W= 0.000000 57.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17280 -11.17259 -11.16819 -11.16799 -11.15789 Alpha occ. eigenvalues -- -11.15789 -1.09905 -1.05397 -0.97642 -0.86628 Alpha occ. eigenvalues -- -0.76232 -0.75262 -0.65911 -0.63804 -0.61325 Alpha occ. eigenvalues -- -0.56624 -0.56536 -0.52799 -0.49672 -0.48253 Alpha occ. eigenvalues -- -0.46363 -0.37252 -0.35298 Alpha virt. eigenvalues -- 0.18366 0.19657 0.28205 0.28623 0.30477 Alpha virt. eigenvalues -- 0.32311 0.33424 0.34209 0.37389 0.37414 Alpha virt. eigenvalues -- 0.37824 0.39226 0.43796 0.51318 0.53003 Alpha virt. eigenvalues -- 0.60374 0.60428 0.85538 0.90356 0.92874 Alpha virt. eigenvalues -- 0.94071 0.98694 0.99992 1.01565 1.01842 Alpha virt. eigenvalues -- 1.09457 1.10512 1.11884 1.12363 1.12454 Alpha virt. eigenvalues -- 1.19316 1.21498 1.27302 1.30312 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39492 1.39595 1.42232 Alpha virt. eigenvalues -- 1.43022 1.46175 1.62116 1.66276 1.72138 Alpha virt. eigenvalues -- 1.76259 1.81076 1.98564 2.16347 2.22771 Alpha virt. eigenvalues -- 2.52930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462744 0.234614 -0.082108 0.273915 0.000761 -0.080069 2 C 0.234614 5.462744 0.273915 -0.082108 -0.080069 0.000761 3 C -0.082108 0.273915 5.268736 0.004452 0.544546 -0.000055 4 C 0.273915 -0.082108 0.004452 5.268736 -0.000055 0.544546 5 C 0.000761 -0.080069 0.544546 -0.000055 5.195589 0.000000 6 C -0.080069 0.000761 -0.000055 0.544546 0.000000 5.195589 7 H 0.382626 -0.049120 0.000961 -0.045512 0.000918 0.000952 8 H 0.391639 -0.043505 -0.000105 -0.049610 0.000182 0.001781 9 H -0.049120 0.382626 -0.045512 0.000961 0.000952 0.000918 10 H -0.043505 0.391639 -0.049610 -0.000105 0.001781 0.000182 11 H -0.000137 -0.040130 0.398230 -0.000032 -0.040987 0.000002 12 H -0.040130 -0.000137 -0.000032 0.398230 0.000002 -0.040987 13 H -0.000070 0.002627 -0.051139 0.000001 0.396000 0.000000 14 H 0.000056 -0.001949 -0.054793 -0.000001 0.399789 0.000000 15 H 0.002627 -0.000070 0.000001 -0.051139 0.000000 0.396000 16 H -0.001949 0.000056 -0.000001 -0.054793 0.000000 0.399789 7 8 9 10 11 12 1 C 0.382626 0.391639 -0.049120 -0.043505 -0.000137 -0.040130 2 C -0.049120 -0.043505 0.382626 0.391639 -0.040130 -0.000137 3 C 0.000961 -0.000105 -0.045512 -0.049610 0.398230 -0.000032 4 C -0.045512 -0.049610 0.000961 -0.000105 -0.000032 0.398230 5 C 0.000918 0.000182 0.000952 0.001781 -0.040987 0.000002 6 C 0.000952 0.001781 0.000918 0.000182 0.000002 -0.040987 7 H 0.501041 -0.022600 0.003368 -0.001048 0.000209 -0.000551 8 H -0.022600 0.499307 -0.001048 0.002814 0.001403 0.002210 9 H 0.003368 -0.001048 0.501041 -0.022600 -0.000551 0.000209 10 H -0.001048 0.002814 -0.022600 0.499307 0.002210 0.001403 11 H 0.000209 0.001403 -0.000551 0.002210 0.459303 0.000000 12 H -0.000551 0.002210 0.000209 0.001403 0.000000 0.459303 13 H -0.000010 0.000000 -0.000059 0.000055 -0.002113 0.000000 14 H 0.000061 0.000003 0.000058 0.002262 0.002309 0.000000 15 H -0.000059 0.000055 -0.000010 0.000000 0.000000 -0.002113 16 H 0.000058 0.002262 0.000061 0.000003 0.000000 0.002309 13 14 15 16 1 C -0.000070 0.000056 0.002627 -0.001949 2 C 0.002627 -0.001949 -0.000070 0.000056 3 C -0.051139 -0.054793 0.000001 -0.000001 4 C 0.000001 -0.000001 -0.051139 -0.054793 5 C 0.396000 0.399789 0.000000 0.000000 6 C 0.000000 0.000000 0.396000 0.399789 7 H -0.000010 0.000061 -0.000059 0.000058 8 H 0.000000 0.000003 0.000055 0.002262 9 H -0.000059 0.000058 -0.000010 0.000061 10 H 0.000055 0.002262 0.000000 0.000003 11 H -0.002113 0.002309 0.000000 0.000000 12 H 0.000000 0.000000 -0.002113 0.002309 13 H 0.466138 -0.021660 0.000000 0.000000 14 H -0.021660 0.469509 0.000000 0.000000 15 H 0.000000 0.000000 0.466138 -0.021660 16 H 0.000000 0.000000 -0.021660 0.469509 Mulliken atomic charges: 1 1 C -0.451894 2 C -0.451894 3 C -0.207486 4 C -0.207486 5 C -0.419409 6 C -0.419409 7 H 0.228707 8 H 0.215213 9 H 0.228707 10 H 0.215213 11 H 0.220284 12 H 0.220284 13 H 0.210230 14 H 0.204356 15 H 0.210230 16 H 0.204356 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.007974 2 C -0.007974 3 C 0.012798 4 C 0.012798 5 C -0.004824 6 C -0.004824 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.081373 2 C 0.081373 3 C 0.024099 4 C 0.024099 5 C -0.143461 6 C -0.143461 7 H -0.018804 8 H -0.020761 9 H -0.018804 10 H -0.020761 11 H 0.011293 12 H 0.011293 13 H 0.029294 14 H 0.036967 15 H 0.029294 16 H 0.036967 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041808 2 C 0.041808 3 C 0.035392 4 C 0.035392 5 C -0.077200 6 C -0.077200 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.3975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.0277 YY= -37.3087 ZZ= -41.8493 XY= -1.2102 XZ= 0.7728 YZ= 1.8449 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0342 YY= 1.7532 ZZ= -2.7874 XY= -1.2102 XZ= 0.7728 YZ= 1.8449 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -504.4869 YYYY= -150.8518 ZZZZ= -625.7205 XXXY= -80.3281 XXXZ= -200.7228 YYYX= -78.7752 YYYZ= -78.8050 ZZZX= -239.4384 ZZZY= -73.9089 XXYY= -114.6842 XXZZ= -168.7915 YYZZ= -110.2404 XXYZ= -22.0421 YYXZ= -73.1104 ZZXY= -14.3371 N-N= 2.130814317032D+02 E-N=-9.643366264230D+02 KE= 2.312814621443D+02 Symmetry AG KE= 1.171595227616D+02 Symmetry AU KE= 1.141219393826D+02 Exact polarizability: 61.571 9.252 60.100 20.149 20.922 51.687 Approx polarizability: 47.598 5.115 54.743 10.873 16.111 39.230 Full mass-weighted force constant matrix: Low frequencies --- -0.0009 -0.0008 -0.0007 4.4086 5.0463 9.5157 Low frequencies --- 72.2810 86.2191 116.5060 Diagonal vibrational polarizability: 1.0051065 1.4777686 4.3753406 Diagonal vibrational hyperpolarizability: -0.0000060 -0.0000170 0.0000270 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 AU AU AG Frequencies -- 72.2810 86.2191 116.5032 Red. masses -- 2.6580 2.7299 2.4548 Frc consts -- 0.0082 0.0120 0.0196 IR Inten -- 0.0095 0.0632 0.0000 Raman Activ -- 0.0000 0.0000 12.3548 Depolar (P) -- 0.0000 0.0000 0.7423 Depolar (U) -- 0.0000 0.0000 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.11 -0.06 0.19 0.00 0.05 0.14 0.00 2 6 -0.05 -0.03 0.11 -0.06 0.19 0.00 -0.05 -0.14 0.00 3 6 -0.04 -0.05 0.08 -0.06 -0.04 -0.02 -0.07 -0.10 0.05 4 6 -0.04 -0.05 0.08 -0.06 -0.04 -0.02 0.07 0.10 -0.05 5 6 0.09 0.07 -0.19 0.11 -0.15 0.02 -0.05 0.03 -0.15 6 6 0.09 0.07 -0.19 0.11 -0.15 0.02 0.05 -0.03 0.15 7 1 -0.07 -0.01 0.13 -0.18 0.25 -0.01 -0.01 0.24 0.19 8 1 -0.03 -0.01 0.11 0.06 0.26 0.01 0.14 0.25 -0.12 9 1 -0.07 -0.01 0.13 -0.18 0.25 -0.01 0.01 -0.24 -0.19 10 1 -0.03 -0.01 0.11 0.06 0.26 0.01 -0.14 -0.25 0.12 11 1 -0.13 -0.16 0.27 -0.20 -0.12 -0.05 -0.09 -0.16 0.23 12 1 -0.13 -0.16 0.27 -0.20 -0.12 -0.05 0.09 0.16 -0.23 13 1 0.10 0.06 -0.23 0.11 -0.33 0.00 -0.05 0.09 -0.14 14 1 0.18 0.18 -0.38 0.26 -0.07 0.06 -0.03 0.09 -0.34 15 1 0.10 0.06 -0.23 0.11 -0.33 0.00 0.05 -0.09 0.14 16 1 0.18 0.18 -0.38 0.26 -0.07 0.06 0.03 -0.09 0.34 4 5 6 AU AG AG Frequencies -- 249.0490 376.4540 444.6881 Red. masses -- 1.7809 2.5309 1.9623 Frc consts -- 0.0651 0.2113 0.2286 IR Inten -- 0.4345 0.0000 0.0000 Raman Activ -- 0.0000 11.2683 6.8865 Depolar (P) -- 0.0000 0.4790 0.5545 Depolar (U) -- 0.0000 0.6477 0.7134 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.12 -0.08 0.05 -0.03 -0.10 -0.03 0.01 2 6 0.07 0.03 -0.12 0.08 -0.05 0.03 0.10 0.03 -0.01 3 6 -0.02 -0.05 0.09 0.10 0.02 0.15 0.11 -0.10 -0.02 4 6 -0.02 -0.05 0.09 -0.10 -0.02 -0.15 -0.11 0.10 0.02 5 6 -0.05 0.02 0.02 0.12 0.05 0.10 -0.09 0.00 -0.02 6 6 -0.05 0.02 0.02 -0.12 -0.05 -0.10 0.09 0.00 0.02 7 1 -0.03 0.08 -0.15 -0.20 0.14 0.01 0.04 -0.16 -0.11 8 1 0.09 0.07 -0.17 0.01 0.15 -0.12 -0.30 -0.15 0.00 9 1 -0.03 0.08 -0.15 0.20 -0.14 -0.01 -0.04 0.16 0.11 10 1 0.09 0.07 -0.17 -0.01 -0.15 0.12 0.30 0.15 0.00 11 1 -0.09 -0.18 0.40 0.05 -0.08 0.40 0.12 -0.13 0.13 12 1 -0.09 -0.18 0.40 -0.05 0.08 -0.40 -0.12 0.13 -0.13 13 1 -0.13 -0.04 0.26 0.06 -0.05 0.26 -0.17 0.19 0.22 14 1 0.01 0.13 -0.29 0.22 0.17 -0.11 -0.27 -0.04 -0.26 15 1 -0.13 -0.04 0.26 -0.06 0.05 -0.26 0.17 -0.19 -0.22 16 1 0.01 0.13 -0.29 -0.22 -0.17 0.11 0.27 0.04 0.26 7 8 9 AU AG AU Frequencies -- 505.5396 682.2271 744.7317 Red. masses -- 1.9490 1.5744 1.4536 Frc consts -- 0.2935 0.4317 0.4750 IR Inten -- 2.7367 0.0000 32.9254 Raman Activ -- 0.0000 23.8604 0.0000 Depolar (P) -- 0.3667 0.5538 0.4884 Depolar (U) -- 0.5367 0.7128 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.08 0.02 0.01 -0.06 -0.02 0.01 0.06 2 6 0.04 0.08 0.08 -0.02 -0.01 0.06 -0.02 0.01 0.06 3 6 0.07 -0.11 -0.03 0.03 -0.07 0.12 0.04 0.04 -0.11 4 6 0.07 -0.11 -0.03 -0.03 0.07 -0.12 0.04 0.04 -0.11 5 6 -0.09 -0.01 -0.05 0.03 0.03 0.01 -0.02 -0.02 0.00 6 6 -0.09 -0.01 -0.05 -0.03 -0.03 -0.01 -0.02 -0.02 0.00 7 1 -0.14 0.22 0.14 0.19 -0.08 -0.03 0.17 -0.09 0.10 8 1 0.27 0.22 0.08 -0.10 -0.09 -0.01 -0.07 -0.08 0.20 9 1 -0.14 0.22 0.14 -0.19 0.08 0.03 0.17 -0.09 0.10 10 1 0.27 0.22 0.08 0.10 0.09 0.01 -0.07 -0.08 0.20 11 1 0.10 -0.06 -0.11 0.15 0.08 -0.14 -0.08 -0.10 0.13 12 1 0.10 -0.06 -0.11 -0.15 -0.08 0.14 -0.08 -0.10 0.13 13 1 -0.10 0.26 -0.02 0.17 0.31 -0.37 -0.18 -0.19 0.44 14 1 -0.33 -0.15 -0.09 -0.13 -0.14 0.25 0.04 0.10 -0.29 15 1 -0.10 0.26 -0.02 -0.17 -0.31 0.37 -0.18 -0.19 0.44 16 1 -0.33 -0.15 -0.09 0.13 0.14 -0.25 0.04 0.10 -0.29 10 11 12 AU AU AG Frequencies -- 854.4363 975.0740 1027.7137 Red. masses -- 1.2450 2.9038 1.7828 Frc consts -- 0.5355 1.6266 1.1094 IR Inten -- 5.0338 0.3710 0.0000 Raman Activ -- 0.0000 0.0000 9.6009 Depolar (P) -- 0.5287 0.0000 0.2243 Depolar (U) -- 0.6917 0.0000 0.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 0.00 0.21 0.00 0.08 0.14 -0.03 -0.04 2 6 0.03 0.08 0.00 0.21 0.00 0.08 -0.14 0.03 0.04 3 6 -0.01 -0.03 0.03 -0.14 0.05 -0.02 0.07 -0.01 -0.02 4 6 -0.01 -0.03 0.03 -0.14 0.05 -0.02 -0.07 0.01 0.02 5 6 -0.01 -0.02 -0.02 -0.10 -0.03 -0.05 0.08 -0.01 0.02 6 6 -0.01 -0.02 -0.02 -0.10 -0.03 -0.05 -0.08 0.01 -0.02 7 1 0.25 -0.20 -0.38 0.21 0.03 0.15 0.05 0.06 0.05 8 1 -0.22 -0.22 0.34 0.20 0.03 -0.02 0.29 0.04 0.02 9 1 0.25 -0.20 -0.38 0.21 0.03 0.15 -0.05 -0.06 -0.05 10 1 -0.22 -0.22 0.34 0.20 0.03 -0.02 -0.29 -0.04 -0.02 11 1 -0.05 -0.03 -0.06 -0.10 0.08 0.00 -0.11 -0.11 -0.12 12 1 -0.05 -0.03 -0.06 -0.10 0.08 0.00 0.11 0.11 0.12 13 1 0.02 0.10 -0.09 -0.05 -0.41 -0.24 -0.03 0.30 0.35 14 1 -0.09 -0.07 -0.01 0.19 0.09 0.14 -0.24 -0.13 -0.21 15 1 0.02 0.10 -0.09 -0.05 -0.41 -0.24 0.03 -0.30 -0.35 16 1 -0.09 -0.07 -0.01 0.19 0.09 0.14 0.24 0.13 0.21 13 14 15 AG AG AU Frequencies -- 1050.4547 1095.1433 1112.0971 Red. masses -- 2.8253 1.6694 1.2409 Frc consts -- 1.8368 1.1796 0.9042 IR Inten -- 0.0000 0.0000 153.0060 Raman Activ -- 14.2688 9.5192 0.0000 Depolar (P) -- 0.5888 0.2235 0.0000 Depolar (U) -- 0.7412 0.3654 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.25 -0.07 -0.09 0.11 0.00 0.00 0.00 2 6 -0.08 -0.08 -0.25 0.07 0.09 -0.11 0.00 0.00 0.00 3 6 0.06 -0.02 0.00 -0.02 -0.01 0.03 0.00 0.00 -0.01 4 6 -0.06 0.02 0.00 0.02 0.01 -0.03 0.00 0.00 -0.01 5 6 0.03 0.04 0.02 0.00 -0.05 0.04 -0.03 -0.04 0.09 6 6 -0.03 -0.04 -0.02 0.00 0.05 -0.04 -0.03 -0.04 0.09 7 1 0.35 -0.08 0.28 -0.33 0.08 0.11 -0.01 0.01 0.01 8 1 -0.10 -0.07 0.34 0.21 0.11 0.06 0.01 0.00 0.01 9 1 -0.35 0.08 -0.28 0.33 -0.08 -0.11 -0.01 0.01 0.01 10 1 0.10 0.07 -0.34 -0.21 -0.11 -0.06 0.01 0.00 0.01 11 1 0.23 0.07 0.06 -0.15 -0.07 -0.05 0.08 0.10 -0.18 12 1 -0.23 -0.07 -0.06 0.15 0.07 0.05 0.08 0.10 -0.18 13 1 0.03 0.00 0.04 0.13 0.31 -0.30 0.10 0.13 -0.28 14 1 0.09 0.06 0.07 -0.09 -0.04 -0.19 0.19 0.25 -0.48 15 1 -0.03 0.00 -0.04 -0.13 -0.31 0.30 0.10 0.13 -0.28 16 1 -0.09 -0.06 -0.07 0.09 0.04 0.19 0.19 0.25 -0.48 16 17 18 AG AU AG Frequencies -- 1113.6899 1160.1342 1174.9742 Red. masses -- 1.2597 1.1753 1.3871 Frc consts -- 0.9206 0.9320 1.1282 IR Inten -- 0.0000 1.9500 0.0000 Raman Activ -- 4.6405 0.0000 18.2381 Depolar (P) -- 0.5583 0.0000 0.6274 Depolar (U) -- 0.7166 0.0000 0.7710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.02 0.00 0.00 -0.04 -0.03 0.03 2 6 0.03 0.03 -0.03 0.02 0.00 0.00 0.04 0.03 -0.03 3 6 -0.01 0.00 0.02 -0.01 0.04 -0.05 -0.04 -0.04 0.09 4 6 0.01 0.00 -0.02 -0.01 0.04 -0.05 0.04 0.04 -0.09 5 6 0.03 0.03 -0.08 0.01 -0.04 0.04 0.02 0.02 -0.05 6 6 -0.03 -0.03 0.08 0.01 -0.04 0.04 -0.02 -0.02 0.05 7 1 -0.11 0.03 0.04 0.14 -0.01 0.15 -0.08 0.01 0.04 8 1 0.06 0.03 0.04 -0.08 0.01 -0.15 0.04 0.04 -0.02 9 1 0.11 -0.03 -0.04 0.14 -0.01 0.15 0.08 -0.01 -0.04 10 1 -0.06 -0.03 -0.04 -0.08 0.01 -0.15 -0.04 -0.04 0.02 11 1 -0.13 -0.13 0.21 -0.31 -0.24 0.28 0.15 0.24 -0.50 12 1 0.13 0.13 -0.21 -0.31 -0.24 0.28 -0.15 -0.24 0.50 13 1 -0.06 -0.05 0.18 0.11 0.29 -0.21 -0.12 -0.14 0.31 14 1 -0.22 -0.28 0.47 -0.17 -0.13 0.00 0.01 0.02 -0.09 15 1 0.06 0.05 -0.18 0.11 0.29 -0.21 0.12 0.14 -0.31 16 1 0.22 0.28 -0.47 -0.17 -0.13 0.00 -0.01 -0.02 0.09 19 20 21 AU AG AU Frequencies -- 1177.2091 1305.3913 1377.3482 Red. masses -- 1.2543 1.9283 1.3241 Frc consts -- 1.0242 1.9360 1.4800 IR Inten -- 9.6361 0.0000 1.7952 Raman Activ -- 0.0000 4.8633 0.0000 Depolar (P) -- 0.3390 0.7369 0.3527 Depolar (U) -- 0.5063 0.8485 0.5215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.07 0.12 0.01 -0.03 0.06 -0.02 2 6 -0.04 0.00 -0.01 0.07 -0.12 -0.01 -0.03 0.06 -0.02 3 6 0.06 -0.01 -0.05 -0.11 0.07 -0.01 0.06 -0.05 0.04 4 6 0.06 -0.01 -0.05 0.11 -0.07 0.01 0.06 -0.05 0.04 5 6 -0.05 0.01 0.02 0.08 -0.02 0.02 -0.05 0.00 -0.02 6 6 -0.05 0.01 0.02 -0.08 0.02 -0.02 -0.05 0.00 -0.02 7 1 -0.10 0.00 -0.13 0.14 -0.07 -0.14 0.34 -0.02 0.36 8 1 0.11 0.00 0.23 -0.31 -0.07 0.10 -0.33 -0.03 -0.24 9 1 -0.10 0.00 -0.13 -0.14 0.07 0.14 0.34 -0.02 0.36 10 1 0.11 0.00 0.23 0.31 0.07 -0.10 -0.33 -0.03 -0.24 11 1 0.15 -0.07 0.43 -0.30 -0.03 -0.13 0.13 0.01 -0.01 12 1 0.15 -0.07 0.43 0.30 0.03 0.13 0.13 0.01 -0.01 13 1 0.05 -0.14 -0.29 0.03 0.29 0.17 -0.02 -0.17 -0.12 14 1 0.17 0.09 0.21 -0.20 -0.13 -0.15 0.07 0.04 0.07 15 1 0.05 -0.14 -0.29 -0.03 -0.29 -0.17 -0.02 -0.17 -0.12 16 1 0.17 0.09 0.21 0.20 0.13 0.15 0.07 0.04 0.07 22 23 24 AU AG AU Frequencies -- 1429.8025 1443.4599 1469.4638 Red. masses -- 1.2820 1.1101 1.2540 Frc consts -- 1.5442 1.3627 1.5954 IR Inten -- 0.3879 0.0000 1.1913 Raman Activ -- 0.0000 75.3086 0.0000 Depolar (P) -- 0.7455 0.5863 0.3518 Depolar (U) -- 0.0000 0.7392 0.5205 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 0.02 0.04 0.00 0.00 0.01 0.03 2 6 0.02 0.00 0.09 -0.02 -0.04 0.00 0.00 0.01 0.03 3 6 0.05 -0.01 -0.02 0.00 0.01 0.02 -0.03 0.06 0.01 4 6 0.05 -0.01 -0.02 0.00 -0.01 -0.02 -0.03 0.06 0.01 5 6 -0.03 0.02 0.00 0.00 -0.04 -0.02 0.02 -0.07 -0.03 6 6 -0.03 0.02 0.00 0.00 0.04 0.02 0.02 -0.07 -0.03 7 1 -0.24 -0.02 -0.37 -0.18 -0.01 -0.43 -0.05 0.01 -0.08 8 1 -0.28 0.02 -0.41 0.18 -0.01 0.37 -0.12 0.00 -0.13 9 1 -0.24 -0.02 -0.37 0.18 0.01 0.43 -0.05 0.01 -0.08 10 1 -0.28 0.02 -0.41 -0.18 0.01 -0.37 -0.12 0.00 -0.13 11 1 -0.11 -0.10 -0.06 0.22 0.13 0.12 0.42 0.28 0.31 12 1 -0.11 -0.10 -0.06 -0.22 -0.13 -0.12 0.42 0.28 0.31 13 1 -0.02 -0.10 -0.02 0.00 -0.07 -0.04 0.00 -0.04 -0.01 14 1 0.06 0.06 0.02 -0.10 -0.09 -0.08 -0.20 -0.18 -0.17 15 1 -0.02 -0.10 -0.02 0.00 0.07 0.04 0.00 -0.04 -0.01 16 1 0.06 0.06 0.02 0.10 0.09 0.08 -0.20 -0.18 -0.17 25 26 27 AG AG AG Frequencies -- 1471.0996 1497.7491 1613.6906 Red. masses -- 1.2663 1.3062 1.1763 Frc consts -- 1.6147 1.7264 1.8047 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.2225 9.8506 42.4016 Depolar (P) -- 0.2639 0.5649 0.4632 Depolar (U) -- 0.4176 0.7219 0.6331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.01 -0.08 0.01 -0.08 0.00 -0.01 -0.02 2 6 0.00 0.04 0.01 0.08 -0.01 0.08 0.00 0.01 0.02 3 6 -0.05 0.05 0.00 0.01 0.01 -0.01 -0.05 -0.05 -0.04 4 6 0.05 -0.05 0.00 -0.01 -0.01 0.01 0.05 0.05 0.04 5 6 0.03 -0.06 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 6 6 -0.03 0.06 0.02 0.01 0.00 0.00 0.00 0.02 0.01 7 1 0.09 0.00 0.25 0.19 0.02 0.40 -0.13 0.08 0.02 8 1 -0.06 0.01 -0.20 0.22 -0.04 0.48 -0.02 -0.07 0.13 9 1 -0.09 0.00 -0.25 -0.19 -0.02 -0.40 0.13 -0.08 -0.02 10 1 0.06 -0.01 0.20 -0.22 0.04 -0.48 0.02 0.07 -0.13 11 1 0.37 0.27 0.29 -0.03 -0.01 -0.02 0.16 0.06 0.08 12 1 -0.37 -0.27 -0.29 0.03 0.01 0.02 -0.16 -0.06 -0.08 13 1 0.01 0.04 0.02 -0.01 -0.07 -0.02 -0.04 0.43 0.20 14 1 -0.18 -0.16 -0.15 -0.02 0.00 -0.04 0.34 0.15 0.20 15 1 -0.01 -0.04 -0.02 0.01 0.07 0.02 0.04 -0.43 -0.20 16 1 0.18 0.16 0.15 0.02 0.00 0.04 -0.34 -0.15 -0.20 28 29 30 AU AG AU Frequencies -- 1617.1204 1647.1351 1656.2973 Red. masses -- 1.1810 1.0887 1.0988 Frc consts -- 1.8197 1.7402 1.7760 IR Inten -- 2.7041 0.0000 12.6721 Raman Activ -- 0.0000 22.4305 0.0000 Depolar (P) -- 0.4584 0.7450 0.5106 Depolar (U) -- 0.6286 0.8539 0.6760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.05 0.00 0.02 0.06 0.00 -0.03 2 6 0.00 -0.01 -0.02 0.05 0.00 -0.02 0.06 0.00 -0.03 3 6 0.05 0.05 0.04 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 4 6 0.05 0.05 0.04 0.01 0.01 0.01 -0.01 0.00 -0.01 5 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.09 0.06 0.03 0.34 -0.30 -0.19 -0.33 0.30 0.20 8 1 0.02 -0.05 0.11 0.35 0.30 -0.15 -0.34 -0.31 0.18 9 1 -0.09 0.06 0.03 -0.34 0.30 0.19 -0.33 0.30 0.20 10 1 0.02 -0.05 0.11 -0.35 -0.30 0.15 -0.34 -0.31 0.18 11 1 -0.18 -0.07 -0.10 0.03 0.01 0.03 0.01 0.00 0.02 12 1 -0.18 -0.07 -0.10 -0.03 -0.01 -0.03 0.01 0.00 0.02 13 1 0.04 -0.44 -0.21 -0.01 0.10 0.05 -0.01 0.07 0.03 14 1 -0.35 -0.15 -0.20 0.08 0.03 0.05 0.06 0.02 0.04 15 1 0.04 -0.44 -0.21 0.01 -0.10 -0.05 -0.01 0.07 0.03 16 1 -0.35 -0.15 -0.20 -0.08 -0.03 -0.05 0.06 0.02 0.04 31 32 33 AG AU AG Frequencies -- 1855.0659 1857.5773 3198.7724 Red. masses -- 3.9947 4.0420 1.0574 Frc consts -- 8.0994 8.2175 6.3744 IR Inten -- 0.0000 16.8510 0.0000 Raman Activ -- 55.8046 0.0000 141.8098 Depolar (P) -- 0.1641 0.0000 0.1438 Depolar (U) -- 0.2820 0.0000 0.2514 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 -0.03 -0.02 -0.02 -0.04 -0.01 0.03 2 6 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 0.04 0.01 -0.03 3 6 0.14 0.18 0.14 0.14 0.18 0.14 0.00 0.00 0.00 4 6 -0.14 -0.18 -0.14 0.14 0.18 0.14 0.00 0.00 0.00 5 6 -0.11 -0.18 -0.13 -0.11 -0.18 -0.13 0.00 0.00 0.00 6 6 0.11 0.18 0.13 -0.11 -0.18 -0.13 0.00 0.00 0.00 7 1 0.09 -0.01 0.07 -0.08 0.01 -0.04 0.27 0.47 -0.17 8 1 -0.08 -0.02 -0.06 0.10 0.01 0.08 0.20 -0.35 -0.13 9 1 -0.09 0.01 -0.07 -0.08 0.01 -0.04 -0.27 -0.47 0.17 10 1 0.08 0.02 0.06 0.10 0.01 0.08 -0.20 0.35 0.13 11 1 -0.27 0.01 -0.09 -0.28 0.01 -0.10 -0.01 0.01 0.00 12 1 0.27 -0.01 0.09 -0.28 0.01 -0.10 0.01 -0.01 0.00 13 1 -0.20 0.27 0.07 -0.19 0.27 0.07 0.00 0.00 0.00 14 1 0.35 -0.01 0.13 0.35 -0.01 0.13 0.01 -0.01 0.00 15 1 0.20 -0.27 -0.07 -0.19 0.27 0.07 0.00 0.00 0.00 16 1 -0.35 0.01 -0.13 0.35 -0.01 0.13 -0.01 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3206.0680 3228.8053 3253.0481 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4072 6.7727 6.8882 IR Inten -- 48.2205 0.0000 24.1515 Raman Activ -- 0.0000 111.3192 0.0000 Depolar (P) -- 0.5697 0.7448 0.0000 Depolar (U) -- 0.7259 0.8537 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 0.01 -0.06 0.00 0.00 -0.07 0.00 2 6 -0.04 -0.01 0.03 -0.01 0.06 0.00 0.00 -0.07 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 0.44 -0.16 0.21 0.33 -0.13 0.22 0.36 -0.15 8 1 0.22 -0.38 -0.15 -0.28 0.45 0.19 -0.26 0.42 0.18 9 1 0.25 0.44 -0.16 -0.21 -0.33 0.13 0.22 0.36 -0.15 10 1 0.22 -0.38 -0.15 0.28 -0.45 -0.19 -0.26 0.42 0.18 11 1 -0.01 0.01 0.00 -0.04 0.05 0.01 0.07 -0.12 -0.03 12 1 -0.01 0.01 0.00 0.04 -0.05 -0.01 0.07 -0.12 -0.03 13 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 14 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 15 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 16 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 37 38 39 AG AU AU Frequencies -- 3302.9143 3304.1573 3315.8099 Red. masses -- 1.0706 1.0695 1.0846 Frc consts -- 6.8813 6.8791 7.0261 IR Inten -- 0.0000 41.4575 12.1613 Raman Activ -- 48.7872 0.0000 0.0000 Depolar (P) -- 0.6414 0.3240 0.0000 Depolar (U) -- 0.7816 0.4894 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.02 -0.04 -0.01 0.02 -0.03 -0.01 0.02 -0.04 -0.01 4 6 -0.02 0.04 0.01 0.02 -0.03 -0.01 0.02 -0.04 -0.01 5 6 -0.01 -0.02 -0.02 -0.02 -0.02 -0.02 0.00 0.04 0.02 6 6 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.00 0.04 0.02 7 1 -0.02 -0.03 0.01 0.03 0.05 -0.02 0.03 0.04 -0.01 8 1 0.03 -0.04 -0.01 -0.05 0.09 0.04 -0.03 0.04 0.02 9 1 0.02 0.03 -0.01 0.03 0.05 -0.02 0.03 0.04 -0.01 10 1 -0.03 0.04 0.01 -0.05 0.09 0.04 -0.03 0.04 0.02 11 1 -0.29 0.44 0.11 -0.27 0.41 0.10 -0.24 0.37 0.09 12 1 0.29 -0.44 -0.11 -0.27 0.41 0.10 -0.24 0.37 0.09 13 1 0.33 -0.02 0.11 0.34 -0.02 0.12 -0.25 0.02 -0.09 14 1 -0.15 0.24 0.06 -0.16 0.26 0.07 0.24 -0.39 -0.10 15 1 -0.33 0.02 -0.11 0.34 -0.02 0.12 -0.25 0.02 -0.09 16 1 0.15 -0.24 -0.06 -0.16 0.26 0.07 0.24 -0.39 -0.10 40 41 42 AG AG AU Frequencies -- 3315.8211 3385.5191 3385.5687 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0179 7.5222 7.5225 IR Inten -- 0.0000 0.0000 45.2289 Raman Activ -- 253.4879 153.8387 0.0000 Depolar (P) -- 0.1523 0.5927 0.0000 Depolar (U) -- 0.2644 0.7442 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.03 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 4 6 -0.02 0.03 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 5 6 0.01 0.04 0.02 0.06 -0.03 0.01 0.06 -0.03 0.01 6 6 -0.01 -0.04 -0.02 -0.06 0.03 -0.01 0.06 -0.03 0.01 7 1 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 8 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.01 9 1 0.02 0.02 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 10 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 11 1 -0.23 0.35 0.09 -0.06 0.10 0.03 -0.06 0.10 0.03 12 1 0.23 -0.35 -0.09 0.06 -0.10 -0.03 -0.06 0.10 0.03 13 1 -0.27 0.02 -0.09 -0.51 0.02 -0.18 -0.51 0.02 -0.18 14 1 0.25 -0.40 -0.11 -0.21 0.36 0.10 -0.21 0.36 0.10 15 1 0.27 -0.02 0.09 0.51 -0.02 0.18 -0.51 0.02 -0.18 16 1 -0.25 0.40 0.11 0.21 -0.36 -0.10 -0.21 0.36 0.10 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 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 -- 113.478781323.477291340.42032 X 0.66881 -0.50173 -0.54859 Y 0.23964 0.84403 -0.47978 Z 0.70375 0.18942 0.68473 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76326 0.06544 0.06462 Rotational constants (GHZ): 15.90378 1.36364 1.34640 Zero-point vibrational energy 401683.9 (Joules/Mol) 96.00476 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.00 124.05 167.62 358.33 541.63 (Kelvin) 639.81 727.36 981.57 1071.50 1229.34 1402.91 1478.65 1511.37 1575.66 1600.06 1602.35 1669.17 1690.52 1693.74 1878.16 1981.69 2057.16 2076.81 2114.23 2116.58 2154.92 2321.74 2326.67 2369.86 2383.04 2669.02 2672.64 4602.31 4612.81 4645.53 4680.40 4752.15 4753.94 4770.71 4770.72 4871.00 4871.07 Zero-point correction= 0.152993 (Hartree/Particle) Thermal correction to Energy= 0.159964 Thermal correction to Enthalpy= 0.160908 Thermal correction to Gibbs Free Energy= 0.121636 Sum of electronic and zero-point Energies= -231.539542 Sum of electronic and thermal Energies= -231.532571 Sum of electronic and thermal Enthalpies= -231.531627 Sum of electronic and thermal Free Energies= -231.570899 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.379 23.385 82.655 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.601 17.423 16.724 Vibration 1 0.598 1.967 4.090 Vibration 2 0.601 1.959 3.744 Vibration 3 0.608 1.936 3.158 Vibration 4 0.662 1.764 1.737 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 0.112575D-55 -55.948558 -128.826315 Total V=0 0.265055D+15 14.423336 33.210960 Vib (Bot) 0.239807D-68 -68.620138 -158.003706 Vib (Bot) 1 0.285245D+01 0.455218 1.048178 Vib (Bot) 2 0.238622D+01 0.377711 0.869711 Vib (Bot) 3 0.175549D+01 0.244399 0.562750 Vib (Bot) 4 0.784021D+00 -0.105673 -0.243320 Vib (Bot) 5 0.481473D+00 -0.317428 -0.730904 Vib (Bot) 6 0.387292D+00 -0.411961 -0.948575 Vib (Bot) 7 0.323503D+00 -0.490122 -1.128548 Vib (V=0) 0.564621D+02 1.751757 4.033569 Vib (V=0) 1 0.339594D+01 0.530960 1.222581 Vib (V=0) 2 0.293804D+01 0.468058 1.077743 Vib (V=0) 3 0.232531D+01 0.366481 0.843853 Vib (V=0) 4 0.142989D+01 0.155301 0.357595 Vib (V=0) 5 0.119413D+01 0.077052 0.177418 Vib (V=0) 6 0.113245D+01 0.054020 0.124385 Vib (V=0) 7 0.109553D+01 0.039624 0.091237 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160614D+06 5.205782 11.986757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014089 0.000021666 -0.000176399 2 6 0.000014089 -0.000021666 0.000176399 3 6 0.000001489 0.000162396 -0.000031758 4 6 -0.000001489 -0.000162396 0.000031758 5 6 -0.000097174 -0.000152469 -0.000046546 6 6 0.000097174 0.000152469 0.000046546 7 1 0.000003540 0.000016169 0.000029341 8 1 -0.000016924 -0.000007594 0.000016283 9 1 -0.000003540 -0.000016169 -0.000029341 10 1 0.000016924 0.000007594 -0.000016283 11 1 -0.000010443 0.000007114 -0.000011649 12 1 0.000010443 -0.000007114 0.000011649 13 1 0.000000450 0.000004039 0.000022306 14 1 0.000027933 0.000015347 -0.000034118 15 1 -0.000000450 -0.000004039 -0.000022306 16 1 -0.000027933 -0.000015347 0.000034118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176399 RMS 0.000064147 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 0.000029( 1) 3 C 2 -0.000109( 2) 1 -0.000111( 16) 4 C 1 -0.000109( 3) 2 -0.000074( 17) 3 0.000025( 30) 0 5 C 3 -0.000158( 4) 2 0.000011( 18) 1 -0.000025( 31) 0 6 C 4 -0.000158( 5) 1 0.000011( 19) 2 0.000009( 32) 0 7 H 1 0.000006( 6) 4 0.000026( 20) 6 0.000059( 33) 0 8 H 1 -0.000008( 7) 4 -0.000016( 21) 6 -0.000043( 34) 0 9 H 2 0.000006( 8) 1 -0.000067( 22) 4 0.000010( 35) 0 10 H 2 -0.000008( 9) 1 -0.000030( 23) 4 -0.000036( 36) 0 11 H 3 -0.000009( 10) 2 -0.000023( 24) 1 0.000017( 37) 0 12 H 4 -0.000009( 11) 1 -0.000023( 25) 2 -0.000017( 38) 0 13 H 5 0.000008( 12) 3 0.000026( 26) 2 -0.000029( 39) 0 14 H 5 -0.000009( 13) 3 0.000023( 27) 2 -0.000076( 40) 0 15 H 6 0.000008( 14) 4 0.000026( 28) 1 0.000029( 41) 0 16 H 6 -0.000009( 15) 4 0.000023( 29) 1 0.000076( 42) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000158044 RMS 0.000054596 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. Eigenvalues --- 0.00302 0.00608 0.00890 0.03650 0.03853 Eigenvalues --- 0.10215 0.10355 0.11335 0.14524 0.15101 Eigenvalues --- 0.15127 0.15643 0.16448 0.16969 0.17773 Eigenvalues --- 0.22867 0.23786 0.25278 0.26022 0.29673 Eigenvalues --- 0.35353 0.35948 0.36109 0.36556 0.36833 Eigenvalues --- 0.36865 0.38430 0.38528 0.39318 0.39342 Eigenvalues --- 0.40068 0.40571 0.41370 0.41371 0.45308 Eigenvalues --- 0.47015 0.48450 0.53613 0.54667 0.56177 Eigenvalues --- 0.75143 0.75171 Angle between quadratic step and forces= 51.58 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.93421 0.00003 0.00000 0.00035 0.00035 2.93457 B2 2.85175 -0.00011 0.00000 -0.00037 -0.00037 2.85138 B3 2.85175 -0.00011 0.00000 -0.00037 -0.00037 2.85138 B4 2.48738 -0.00016 0.00000 -0.00022 -0.00022 2.48716 B5 2.48738 -0.00016 0.00000 -0.00022 -0.00022 2.48716 B6 2.05141 0.00001 0.00000 -0.00001 -0.00001 2.05140 B7 2.04993 -0.00001 0.00000 -0.00003 -0.00003 2.04990 B8 2.05141 0.00001 0.00000 -0.00001 -0.00001 2.05140 B9 2.04993 -0.00001 0.00000 -0.00003 -0.00003 2.04990 B10 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 B11 2.03512 -0.00001 0.00000 -0.00001 -0.00001 2.03511 B12 2.02836 0.00001 0.00000 0.00002 0.00002 2.02839 B13 2.03081 -0.00001 0.00000 -0.00001 -0.00001 2.03080 B14 2.02836 0.00001 0.00000 0.00002 0.00002 2.02839 B15 2.03081 -0.00001 0.00000 -0.00001 -0.00001 2.03080 A1 1.94364 -0.00011 0.00000 -0.00027 -0.00027 1.94337 A2 1.94364 -0.00007 0.00000 -0.00027 -0.00027 1.94337 A3 2.17820 0.00001 0.00000 0.00014 0.00014 2.17834 A4 2.17820 0.00001 0.00000 0.00014 0.00014 2.17834 A5 1.91924 0.00003 0.00000 0.00020 0.00020 1.91944 A6 1.91922 -0.00002 0.00000 0.00012 0.00012 1.91934 A7 1.89112 -0.00007 0.00000 -0.00021 -0.00021 1.89091 A8 1.90958 -0.00003 0.00000 -0.00012 -0.00012 1.90946 A9 2.01608 -0.00002 0.00000 -0.00014 -0.00014 2.01594 A10 2.01608 -0.00002 0.00000 -0.00014 -0.00014 2.01594 A11 2.12689 0.00003 0.00000 0.00010 0.00010 2.12699 A12 2.12615 0.00002 0.00000 0.00008 0.00008 2.12622 A13 2.12689 0.00003 0.00000 0.00010 0.00010 2.12699 A14 2.12615 0.00002 0.00000 0.00008 0.00008 2.12622 D1 -3.14159 0.00003 0.00000 0.00000 0.00000 -3.14159 D2 2.00120 -0.00003 0.00000 0.00003 0.00003 2.00123 D3 -2.00120 0.00001 0.00000 -0.00003 -0.00003 -2.00123 D4 2.18550 0.00006 0.00000 0.00027 0.00027 2.18577 D5 0.11850 -0.00004 0.00000 -0.00028 -0.00028 0.11823 D6 1.02858 0.00001 0.00000 0.00005 0.00005 1.02863 D7 -1.01629 -0.00004 0.00000 -0.00011 -0.00011 -1.01639 D8 -1.12181 0.00002 0.00000 -0.00044 -0.00044 -1.12225 D9 1.12181 -0.00002 0.00000 0.00044 0.00044 1.12225 D10 -3.12531 -0.00003 0.00000 -0.00059 -0.00059 -3.12590 D11 0.02021 -0.00008 0.00000 -0.00112 -0.00112 0.01909 D12 3.12531 0.00003 0.00000 0.00059 0.00059 3.12590 D13 -0.02021 0.00008 0.00000 0.00112 0.00112 -0.01909 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-2.369824D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.5527 -DE/DX = 0.0 ! ! B2 1.5091 -DE/DX = -0.0001 ! ! B3 1.5091 -DE/DX = -0.0001 ! ! B4 1.3163 -DE/DX = -0.0002 ! ! B5 1.3163 -DE/DX = -0.0002 ! ! B6 1.0856 -DE/DX = 0.0 ! ! B7 1.0848 -DE/DX = 0.0 ! ! B8 1.0856 -DE/DX = 0.0 ! ! B9 1.0848 -DE/DX = 0.0 ! ! B10 1.0769 -DE/DX = 0.0 ! ! B11 1.0769 -DE/DX = 0.0 ! ! B12 1.0734 -DE/DX = 0.0 ! ! B13 1.0747 -DE/DX = 0.0 ! ! B14 1.0734 -DE/DX = 0.0 ! ! B15 1.0747 -DE/DX = 0.0 ! ! A1 111.3624 -DE/DX = -0.0001 ! ! A2 111.3624 -DE/DX = -0.0001 ! ! A3 124.8019 -DE/DX = 0.0 ! ! A4 124.8019 -DE/DX = 0.0 ! ! A5 109.9646 -DE/DX = 0.0 ! ! A6 109.9634 -DE/DX = 0.0 ! ! A7 108.3531 -DE/DX = -0.0001 ! ! A8 109.4109 -DE/DX = 0.0 ! ! A9 115.5127 -DE/DX = 0.0 ! ! A10 115.5127 -DE/DX = 0.0 ! ! A11 121.8618 -DE/DX = 0.0 ! ! A12 121.8191 -DE/DX = 0.0 ! ! A13 121.8618 -DE/DX = 0.0 ! ! A14 121.8191 -DE/DX = 0.0 ! ! D1 -180.0 -DE/DX = 0.0 ! ! D2 114.6602 -DE/DX = 0.0 ! ! D3 -114.6602 -DE/DX = 0.0 ! ! D4 125.22 -DE/DX = 0.0001 ! ! D5 6.7897 -DE/DX = 0.0 ! ! D6 58.9333 -DE/DX = 0.0 ! ! D7 -58.2289 -DE/DX = 0.0 ! ! D8 -64.2751 -DE/DX = 0.0 ! ! D9 64.2751 -DE/DX = 0.0 ! ! D10 -179.0672 -DE/DX = 0.0 ! ! D11 1.158 -DE/DX = -0.0001 ! ! D12 179.0672 -DE/DX = 0.0 ! ! D13 -1.158 -DE/DX = 0.0001 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|24-Mar-2011|1||# freq hf/3-21 g geom=connectivity||Title Card Required||0,1|C|C,1,B1|C,2,B2,1,A1|C,1 ,B3,2,A2,3,D1,0|C,3,B4,2,A3,1,D2,0|C,4,B5,1,A4,2,D3,0|H,1,B6,4,A5,6,D4 ,0|H,1,B7,4,A6,6,D5,0|H,2,B8,1,A7,4,D6,0|H,2,B9,1,A8,4,D7,0|H,3,B10,2, A9,1,D8,0|H,4,B11,1,A10,2,D9,0|H,5,B12,3,A11,2,D10,0|H,5,B13,3,A12,2,D 11,0|H,6,B14,4,A13,1,D12,0|H,6,B15,4,A14,1,D13,0||B1=1.55271918|B2=1.5 0908341|B3=1.50908341|B4=1.31626739|B5=1.31626739|B6=1.08556016|B7=1.0 8477789|B8=1.08556016|B9=1.08477789|B10=1.07694031|B11=1.07694031|B12= 1.0733635|B13=1.07466024|B14=1.0733635|B15=1.07466024|A1=111.36240892| A2=111.36240892|A3=124.80187211|A4=124.80187211|A5=109.96458821|A6=109 .96340233|A7=108.35313324|A8=109.41091994|A9=115.51266809|A10=115.5126 6809|A11=121.86184971|A12=121.81914574|A13=121.86184971|A14=121.819145 74|D1=-180.|D2=114.66022256|D3=-114.66022256|D4=125.2200144|D5=6.78970 377|D6=58.93325163|D7=-58.22888371|D8=-64.27506211|D9=64.27506211|D10= -179.06722689|D11=1.15803122|D12=179.06722689|D13=-1.15803122||Version =IA32W-G03RevE.01|State=1-AG|HF=-231.6925351|RMSD=4.219e-009|RMSF=6.41 5e-005|ZeroPoint=0.1529933|Thermal=0.1599637|Dipole=0.,0.,0.|DipoleDer iv=0.0346324,0.0050321,-0.0742108,0.0215345,0.1225172,-0.0226689,-0.03 85416,-0.0361121,0.0869694,0.0346323,0.0050321,-0.0742108,0.0215345,0. 1225172,-0.022669,-0.0385416,-0.0361121,0.0869694,0.1660224,0.0120259, 0.2035224,-0.0884475,0.0668966,0.0900151,0.0511619,0.1256412,-0.160621 9,0.1660225,0.0120259,0.2035224,-0.0884475,0.0668966,0.0900151,0.05116 2,0.1256413,-0.1606218,-0.04721,-0.1506638,0.0046219,-0.1256217,-0.069 146,0.108036,0.0554244,0.0967167,-0.314026,-0.0472101,-0.1506638,0.004 6218,-0.1256217,-0.0691461,0.108036,0.0554243,0.0967167,-0.3140261,-0. 0202732,-0.0942987,0.0052921,-0.0843377,-0.0564469,0.0774873,0.0163538 ,0.0342443,0.0203082,-0.0190732,0.0522321,0.0105897,0.1082687,-0.05773 65,-0.0608618,0.0268279,-0.0381051,0.014526,-0.0202732,-0.0942987,0.00 52922,-0.0843377,-0.0564469,0.0774873,0.0163538,0.0342443,0.0203082,-0 .0190732,0.0522321,0.0105897,0.1082687,-0.0577365,-0.0608617,0.0268279 ,-0.038105,0.014526,-0.0274757,0.0656091,-0.0396437,0.0833242,-0.04643 33,-0.0632103,-0.0022099,-0.0757562,0.1077884,-0.0274757,0.0656091,-0. 0396437,0.0833242,-0.0464333,-0.0632103,-0.0022099,-0.0757563,0.107788 4,-0.097369,0.0018639,-0.1118972,0.0150691,0.0675395,-0.0581021,-0.086 4065,-0.0504621,0.1177101,0.0107463,0.1081993,0.0017255,0.0702103,-0.0 271906,-0.0706953,-0.02261,-0.0561667,0.1273457,-0.0973689,0.0018639,- 0.1118971,0.0150691,0.0675395,-0.0581021,-0.0864065,-0.0504621,0.11771 01,0.0107463,0.1081993,0.0017255,0.0702104,-0.0271906,-0.0706953,-0.02 261,-0.0561667,0.1273458|Polar=61.5706555,9.2524993,60.1003248,20.1491 492,20.9218126,51.6874025|PolarDeriv=-0.0252961,-0.9734036,-3.760087,2 .0996132,-0.239432,0.0457976,-0.5348232,-5.2321744,-0.9860864,0.036458 3,2.6288273,0.4821327,-0.6889261,-1.3205953,1.7381777,-6.2328815,-3.18 7854,-12.6818616,0.0252985,0.9734045,3.7600874,-2.0996117,0.2394323,-0 .0457972,0.5348196,5.2321729,0.9860866,-0.0364615,-2.6288281,-0.482134 6,0.6889228,1.3205939,-1.7381783,6.2328795,3.1878533,12.6818616,-2.332 8408,-2.3341595,-5.5328829,-1.0454652,-2.2119362,0.1667087,-2.684876,- 6.8753246,-4.0744521,-2.9508083,-1.720326,-0.7109309,0.7788757,-0.5267 488,1.7039403,-4.1808453,-5.3774919,-9.6075784,2.3328395,2.334158,5.53 2881,1.0454633,2.2119334,-0.1667112,2.6848797,6.875327,4.0744553,2.950 813,1.7203302,0.7109362,-0.7788733,0.5267495,-1.7039406,4.1808472,5.37 74922,9.6075803,-0.1448132,2.3782635,5.2980072,-0.2568198,1.801028,-1. 1205244,3.9821448,6.7416742,4.7607033,3.1797984,2.4006728,0.4234179,-1 .6057901,-0.2558397,-1.5845069,4.1282135,5.2351571,10.274061,0.1448158 ,-2.3782621,-5.2980061,0.2568226,-1.8010261,1.120527,-3.9821445,-6.741 6757,-4.7607074,-3.1797987,-2.400676,-0.4234193,1.6057922,0.2558407,1. 584507,-4.1282118,-5.2351567,-10.2740604,3.0449223,2.6673113,1.7332651 ,-1.4953547,-0.3681438,0.4426612,1.7482226,2.9635431,4.8243788,-0.0762 409,-1.8062163,1.426423,-0.4458776,-0.1332805,-0.8113936,2.0095301,2.5 309198,-0.5018232,2.6113604,-1.8896353,0.7887378,-1.4663259,0.0774953, 0.4807017,-1.5931085,2.1960117,-3.3417659,-0.0177852,-1.4750451,-1.047 0216,-0.7631967,0.2074989,-0.8129678,1.5815352,-1.7259728,-0.8298718,- 3.0449239,-2.6673123,-1.7332657,1.4953535,0.3681433,-0.4426623,-1.7482 218,-2.9635425,-4.8243782,0.0762407,1.8062164,-1.4264246,0.4458781,0.1 33281,0.8113943,-2.0095304,-2.5309196,0.5018218,-2.6113611,1.8896355,- 0.7887373,1.4663254,-0.0774947,-0.4807017,1.593108,-2.1960117,3.341765 4,0.0177851,1.4750449,1.0470218,0.7631967,-0.207499,0.8129675,-1.58153 53,1.7259725,0.8298715,2.4106414,-2.6643431,2.0848022,-1.0379599,0.026 5587,-0.5119343,-1.7764625,2.6830398,-4.9913603,-0.2959372,-0.8214971, -1.0716332,-1.1286306,-0.2181524,-1.0086739,1.1318117,-1.3113057,0.266 0931,-2.4106418,2.6643434,-2.0848014,1.0379599,-0.0265579,0.5119352,1. 7764621,-2.6830395,4.9913608,0.2959368,0.8214974,1.0716333,1.1286295,0 .2181518,1.0086747,-1.1318123,1.3113059,-0.2660934,9.1728235,1.1318172 ,0.0530746,3.7087796,0.5740579,2.0704181,-0.2375617,1.4061567,0.855144 8,-0.0978839,1.4344218,0.4471357,2.0174926,0.5204914,1.0267011,2.70230 22,0.194114,1.4149554,-0.6961022,1.991758,-2.0332915,1.4265089,-0.6028 853,-0.0871423,0.5655334,-1.318115,6.1246514,0.0938475,2.1689532,1.366 8063,1.0352572,0.3231333,1.2947459,-0.7000245,1.9527892,0.9161772,-9.1 728239,-1.1318172,-0.0530746,-3.7087797,-0.5740579,-2.070418,0.2375613 ,-1.4061569,-0.8551444,0.0978835,-1.4344218,-0.4471359,-2.0174929,-0.5 204913,-1.0267008,-2.7023024,-0.1941138,-1.4149553,0.6961016,-1.991758 2,2.0332912,-1.4265094,0.602885,0.0871418,-0.5655335,1.3181149,-6.1246 515,-0.0938478,-2.1689537,-1.3668068,-1.0352576,-0.3231334,-1.2947465, 0.7000242,-1.9527895,-0.9161777|HyperPolar=0.0000433,0.0000174,0.00000 84,0.0000127,0.0000423,0.0000192,0.000016,0.0000272,0.0000137,-0.00000 49|PG=CI [X(C6H10)]|NImag=0||0.57023897,-0.00887192,0.67745460,-0.0398 5471,0.01432515,0.47000936,-0.08877314,0.00614073,0.00964004,0.5702389 7,0.00614073,-0.09037695,0.00074822,-0.00887192,0.67745460,0.00964004, 0.00074822,-0.15657043,-0.03985471,0.01432515,0.47000936,-0.00063573,- 0.00231762,-0.00816231,-0.19933451,0.01168819,-0.03129012,0.60909554,- 0.00271366,-0.00029092,-0.00233194,0.00262275,-0.10580307,-0.00518454, 0.01982728,0.79609942,-0.04427877,-0.00005710,-0.02010230,-0.03439785, -0.00196731,-0.10329642,0.16707335,0.31142092,0.42210014,-0.19933451,0 .01168819,-0.03129012,-0.00063573,-0.00231762,-0.00816231,-0.00106725, 0.00064626,0.00178874,0.60909554,0.00262275,-0.10580307,-0.00518454,-0 .00271366,-0.00029092,-0.00233194,0.00064626,0.00027932,-0.00084301,0. 01982728,0.79609942,-0.03439785,-0.00196731,-0.10329642,-0.04427877,-0 .00005710,-0.02010230,0.00178874,-0.00084301,-0.00801321,0.16707335,0. 31142092,0.42210014,-0.00470244,-0.00005209,0.00210731,-0.01410178,-0. 03153644,-0.02558451,-0.21645076,-0.14453360,-0.12714893,0.00122983,-0 .00022791,-0.00177839,0.71152869,0.00141422,-0.00017003,0.00227483,-0. 00021902,0.00523038,-0.00294446,-0.14641052,-0.41870174,-0.22950087,0. 00002707,0.00041550,0.00020634,0.00821410,0.76515754,-0.00000377,-0.00 007217,0.00104166,-0.00926165,-0.01440083,-0.00013906,-0.12767304,-0.2 2887710,-0.23615461,0.00027175,-0.00006909,-0.00011081,0.21454436,0.31 445700,0.38758747,-0.01410178,-0.03153644,-0.02558451,-0.00470244,-0.0 0005209,0.00210731,0.00122983,-0.00022791,-0.00177839,-0.21645076,-0.1 4453360,-0.12714893,-0.00052787,0.00019513,-0.00018253,0.71152869,-0.0 0021902,0.00523038,-0.00294446,0.00141422,-0.00017003,0.00227483,0.000 02707,0.00041550,0.00020634,-0.14641052,-0.41870174,-0.22950087,0.0001 9513,-0.00004555,0.00002608,0.00821410,0.76515754,-0.00926165,-0.01440 083,-0.00013906,-0.00000377,-0.00007217,0.00104166,0.00027175,-0.00006 909,-0.00011081,-0.12767304,-0.22887710,-0.23615461,-0.00018253,0.0000 2608,-0.00000533,0.21454436,0.31445700,0.38758747,-0.12467430,-0.10783 007,0.04387741,0.00005154,-0.00009855,-0.00026163,0.00054524,0.0011852 9,-0.00050782,-0.01955044,-0.03401153,0.00943636,0.00031094,-0.0001362 1,0.00015690,-0.00447674,0.00240121,-0.00128876,0.13634007,-0.10680029 ,-0.24675540,0.07082064,0.00013820,0.00031663,-0.00079388,0.00017900,0 .00009429,-0.00030944,0.00055923,0.00226687,-0.00302234,0.00054926,0.0 0031064,0.00011682,-0.00017385,0.00062691,0.00059930,0.12149144,0.2656 1966,0.04194246,0.06895430,-0.07920803,0.01866628,0.03439271,-0.019070 41,0.00149389,0.00116216,0.00266046,-0.01019560,-0.01541681,0.00436767 ,-0.00044772,-0.00096057,0.00030161,-0.00180660,0.00091133,-0.00074777 ,-0.04302039,-0.07771843,0.09421708,-0.12502540,0.10701710,0.04393884, -0.00028403,-0.00045475,-0.00050476,0.00057715,-0.00087141,-0.00038468 ,-0.02209527,0.03320001,0.01188762,0.00009013,-0.00004744,0.00006203,0 .00188891,0.00057704,0.00095425,0.01027403,-0.01515544,-0.00746134,0.1 3870609,0.11007953,-0.24259190,-0.07320586,-0.00075701,0.00140568,0.00 095364,0.00012820,-0.00016332,-0.00003240,-0.00090957,-0.00112185,0.00 011720,-0.00041020,0.00017772,0.00003738,-0.00136139,0.00131167,0.0005 0601,0.01620189,-0.02553337,-0.01070835,-0.12187897,0.26146972,0.04578 834,-0.07396131,-0.08680814,0.01914703,-0.03337931,-0.01656125,0.00139 855,-0.00092301,0.00185277,-0.00999634,0.01317903,0.00385557,-0.000468 02,0.00017354,-0.00001576,0.00030537,0.00121026,0.00015715,-0.00717019 ,0.00990735,0.00432825,-0.04536563,0.08243138,0.09867727,0.00005154,-0 .00009855,-0.00026163,-0.12467430,-0.10783007,0.04387741,-0.01955044,- 0.03401153,0.00943636,0.00054524,0.00118529,-0.00050782,-0.00447674,0. 00240121,-0.00128876,0.00031094,-0.00013621,0.00015690,0.00065816,0.00 013632,-0.00020839,-0.00037113,-0.00015915,0.00037896,0.13634007,0.000 13820,0.00031663,-0.00079388,-0.10680029,-0.24675540,0.07082064,0.0005 5923,0.00226687,-0.00302234,0.00017900,0.00009429,-0.00030944,-0.00017 385,0.00062691,0.00059930,0.00054926,0.00031064,0.00011682,0.00013632, 0.00146111,-0.00052435,0.00006780,0.00098316,0.00048763,0.12149144,0.2 6561966,0.01866628,0.03439271,-0.01907041,0.04194246,0.06895430,-0.079 20803,-0.01019560,-0.01541681,0.00436767,0.00149389,0.00116216,0.00266 046,-0.00180660,0.00091133,-0.00074777,-0.00044772,-0.00096057,0.00030 161,-0.00020839,-0.00052435,-0.00778133,0.00035277,-0.00052193,0.00185 443,-0.04302039,-0.07771843,0.09421708,-0.00028403,-0.00045475,-0.0005 0476,-0.12502540,0.10701710,0.04393884,-0.02209527,0.03320001,0.011887 62,0.00057715,-0.00087141,-0.00038468,0.00188891,0.00057704,0.00095425 ,0.00009013,-0.00004744,0.00006203,-0.00037113,0.00006780,0.00035277,0 .00056683,-0.00015141,-0.00028628,0.01027403,-0.01515544,-0.00746134,0 .13870609,-0.00075701,0.00140568,0.00095364,0.11007953,-0.24259190,-0. 07320586,-0.00090957,-0.00112185,0.00011720,0.00012820,-0.00016332,-0. 00003240,-0.00136139,0.00131167,0.00050601,-0.00041020,0.00017772,0.00 003738,-0.00015915,0.00098316,-0.00052193,-0.00015141,0.00142499,0.000 82006,0.01620189,-0.02553337,-0.01070835,-0.12187897,0.26146972,0.0191 4703,-0.03337931,-0.01656125,0.04578834,-0.07396131,-0.08680814,-0.009 99634,0.01317903,0.00385557,0.00139855,-0.00092301,0.00185277,0.000305 37,0.00121026,0.00015715,-0.00046802,0.00017354,-0.00001576,0.00037896 ,0.00048763,0.00185443,-0.00028628,0.00082006,-0.00738477,-0.00717019, 0.00990735,0.00432825,-0.04536563,0.08243138,0.09867727,0.00042746,0.0 0041560,0.00118224,-0.01599146,0.02849812,0.00679905,-0.15438221,0.134 51522,0.02940034,0.00016679,-0.00036704,-0.00031459,0.01259687,-0.0154 1417,-0.00697333,-0.00007272,-0.00005157,-0.00005325,0.00001431,-0.000 01007,-0.00002404,0.00027359,-0.00051361,-0.00102289,0.00088569,-0.000 75489,0.00076191,-0.00528905,-0.00039351,-0.00298068,0.15992471,0.0000 7010,-0.00013382,0.00016321,-0.00218030,0.00281631,-0.00238892,0.12841 523,-0.25844907,-0.05482471,-0.00015841,0.00013330,0.00034851,0.019862 11,-0.02014459,-0.00806718,0.00003536,0.00000501,0.00001699,0.00007307 ,-0.00013507,0.00007612,0.00009070,0.00026610,0.00049754,0.00105716,0. 00060390,0.00027270,-0.00069485,0.00136721,-0.00056686,-0.14371823,0.2 7399226,0.00066353,0.00058007,0.00151624,-0.00876540,0.00941112,0.0057 7764,0.02681322,-0.05267089,-0.07056911,-0.00006655,-0.00003701,0.0000 9921,0.01076378,-0.02101640,0.00400516,0.00012358,-0.00004457,-0.00001 867,0.00001582,0.00012342,-0.00021987,0.00000378,-0.00031357,-0.000314 34,0.00007119,-0.00028241,0.00017966,-0.00257614,-0.00045784,0.0001214 0,-0.02484770,0.06776235,0.05788127,-0.01599146,0.02849812,0.00679905, 0.00042746,0.00041560,0.00118224,0.00016679,-0.00036704,-0.00031459,-0 .15438221,0.13451522,0.02940034,-0.00007272,-0.00005157,-0.00005325,0. 01259687,-0.01541417,-0.00697333,0.00088569,-0.00075489,0.00076191,-0. 00528905,-0.00039351,-0.00298068,0.00001431,-0.00001007,-0.00002404,0. 00027359,-0.00051361,-0.00102289,0.00028304,-0.00008663,0.00015446,0.1 5992471,-0.00218030,0.00281631,-0.00238892,0.00007010,-0.00013382,0.00 016321,-0.00015841,0.00013330,0.00034851,0.12841523,-0.25844907,-0.054 82471,0.00003536,0.00000501,0.00001699,0.01986211,-0.02014459,-0.00806 718,0.00105716,0.00060390,0.00027270,-0.00069485,0.00136721,-0.0005668 6,0.00007307,-0.00013507,0.00007612,0.00009070,0.00026610,0.00049754,- 0.00008663,-0.00002824,-0.00008817,-0.14371823,0.27399226,-0.00876540, 0.00941112,0.00577764,0.00066353,0.00058007,0.00151624,-0.00006655,-0. 00003701,0.00009921,0.02681322,-0.05267089,-0.07056911,0.00012358,-0.0 0004457,-0.00001867,0.01076378,-0.02101640,0.00400516,0.00007119,-0.00 028241,0.00017966,-0.00257614,-0.00045784,0.00012140,0.00001582,0.0001 2342,-0.00021987,0.00000378,-0.00031357,-0.00031434,0.00015446,-0.0000 8817,-0.00000591,-0.02484770,0.06776235,0.05788127,-0.00137869,-0.0002 6627,-0.00013567,0.00300535,0.00047582,-0.00434019,-0.00997924,0.00530 628,-0.00407986,0.00027239,-0.00007192,-0.00047353,-0.33702892,0.01471 473,-0.10072892,-0.00017085,0.00002941,-0.00003404,-0.00004700,0.00004 887,0.00007613,0.00000168,-0.00007842,-0.00009723,0.00028674,-0.000177 49,0.00010986,0.00063528,-0.00007326,0.00019314,0.00026578,-0.00210915 ,0.00281641,-0.00001697,0.00001056,0.00002867,0.35638793,-0.00205365,- 0.00000741,-0.00021078,0.00279678,-0.00031458,-0.00707459,-0.03167066, 0.00591810,-0.01298297,0.00032436,-0.00011127,-0.00066634,0.02272954,- 0.06757931,-0.00129228,-0.00021149,0.00003620,-0.00003165,0.00000523,0 .00001664,0.00000273,0.00003275,-0.00006875,0.00002125,0.00018608,0.00 002418,0.00045643,-0.00018729,0.00022449,0.00015092,-0.00148307,-0.000 73646,0.00415704,-0.00003217,0.00002033,0.00002460,-0.01706112,0.06048 317,0.00199960,0.00024051,0.00072160,-0.00413087,-0.00866149,0.0100254 1,-0.02236805,0.00124939,-0.00004187,-0.00014245,0.00011073,0.00040794 ,-0.09682172,-0.00436943,-0.08637343,0.00016719,0.00003156,-0.00003287 ,0.00011642,0.00007359,-0.00018473,-0.00003466,0.00001670,-0.00003152, -0.00255801,0.00000571,-0.00151968,0.00004258,0.00022025,0.00002495,0. 00315310,0.00392105,-0.00698929,0.00001515,-0.00003600,0.00002161,0.11 334169,0.00868256,0.07739117,0.00064496,0.00016302,-0.00005133,0.00053 319,-0.00297088,0.00264034,0.01174570,-0.01453744,-0.00645149,-0.00013 725,0.00003142,0.00022950,-0.15016879,0.13471082,0.03018530,0.00005551 ,-0.00000481,0.00002469,0.00003333,0.00000748,0.00007153,-0.00007809,0 .00009293,0.00008295,-0.00028042,-0.00010559,-0.00031075,0.00012928,0. 00018394,0.00009292,0.00092565,-0.00066999,-0.00516734,-0.00001149,0.0 0000325,-0.00003131,-0.01220037,0.02665572,0.00721813,0.14879243,0.000 42128,0.00036631,0.00016025,-0.00008774,-0.00114585,0.00468904,0.01976 721,-0.02062617,-0.00803103,-0.00009527,0.00006060,0.00014454,0.126868 53,-0.26663426,-0.06295960,0.00005294,0.00000390,0.00001033,0.00005533 ,-0.00001562,-0.00007589,0.00000869,0.00010619,0.00030189,-0.00055750, 0.00011548,-0.00030214,-0.00155254,0.00074224,-0.00035037,-0.00056877, 0.00042461,-0.00712530,-0.00003521,-0.00000179,-0.00002246,-0.00069862 ,0.00215093,-0.00150929,-0.14358433,0.28443497,-0.00135866,-0.00037331 ,-0.00027627,0.00420440,0.00422076,-0.00705960,0.01089721,-0.02069128, 0.00342219,0.00015775,-0.00007755,-0.00047761,0.02632596,-0.06047385,- 0.06948814,-0.00009914,0.00001921,-0.00000661,-0.00005279,0.00000205,- 0.00012939,0.00004607,0.00002462,0.00002972,0.00101491,0.00051434,0.00 095204,-0.00067447,0.00011270,0.00021427,-0.00520670,-0.00710219,0.008 50500,-0.00004308,0.00001556,0.00001000,-0.00667476,0.00876320,0.00655 403,-0.02852306,0.07506919,0.05772316,0.00300535,0.00047582,-0.0043401 9,-0.00137869,-0.00026627,-0.00013567,0.00027239,-0.00007192,-0.000473 53,-0.00997924,0.00530628,-0.00407986,-0.00017085,0.00002941,-0.000034 04,-0.33702892,0.01471473,-0.10072892,0.00028674,-0.00017749,0.0001098 6,0.00063528,-0.00007326,0.00019314,-0.00004700,0.00004887,0.00007613, 0.00000168,-0.00007842,-0.00009723,-0.00001697,0.00001056,0.00002867,0 .00026578,-0.00210915,0.00281641,-0.00005556,-0.00005740,0.00002485,0. 00002246,0.00000797,-0.00002655,0.35638793,0.00279678,-0.00031458,-0.0 0707459,-0.00205365,-0.00000741,-0.00021078,0.00032436,-0.00011127,-0. 00066634,-0.03167066,0.00591810,-0.01298297,-0.00021149,0.00003620,-0. 00003165,0.02272954,-0.06757931,-0.00129228,0.00018608,0.00002418,0.00 045643,-0.00018729,0.00022449,0.00015092,0.00000523,0.00001664,0.00000 273,0.00003275,-0.00006875,0.00002125,-0.00003217,0.00002033,0.0000246 0,-0.00148307,-0.00073646,0.00415704,-0.00005740,-0.00007267,0.0000410 8,0.00002641,0.00001641,-0.00004121,-0.01706112,0.06048317,-0.00413087 ,-0.00866149,0.01002541,0.00199960,0.00024051,0.00072160,-0.00014245,0 .00011073,0.00040794,-0.02236805,0.00124939,-0.00004187,0.00016719,0.0 0003156,-0.00003287,-0.09682172,-0.00436943,-0.08637343,-0.00255801,0. 00000571,-0.00151968,0.00004258,0.00022025,0.00002495,0.00011642,0.000 07359,-0.00018473,-0.00003466,0.00001670,-0.00003152,0.00001515,-0.000 03600,0.00002161,0.00315310,0.00392105,-0.00698929,0.00002485,0.000041 08,-0.00001993,-0.00002295,-0.00001691,0.00004660,0.11334169,0.0086825 6,0.07739117,0.00053319,-0.00297088,0.00264034,0.00064496,0.00016302,- 0.00005133,-0.00013725,0.00003142,0.00022950,0.01174570,-0.01453744,-0 .00645149,0.00005551,-0.00000481,0.00002469,-0.15016879,0.13471082,0.0 3018530,-0.00028042,-0.00010559,-0.00031075,0.00012928,0.00018394,0.00 009292,0.00003333,0.00000748,0.00007153,-0.00007809,0.00009293,0.00008 295,-0.00001149,0.00000325,-0.00003131,0.00092565,-0.00066999,-0.00516 734,0.00002246,0.00002641,-0.00002295,-0.00000611,-0.00000195,0.000012 91,-0.01220037,0.02665572,0.00721813,0.14879243,-0.00008774,-0.0011458 5,0.00468904,0.00042128,0.00036631,0.00016025,-0.00009527,0.00006060,0 .00014454,0.01976721,-0.02062617,-0.00803103,0.00005294,0.00000390,0.0 0001033,0.12686853,-0.26663426,-0.06295960,-0.00055750,0.00011548,-0.0 0030214,-0.00155254,0.00074224,-0.00035037,0.00005533,-0.00001562,-0.0 0007589,0.00000869,0.00010619,0.00030189,-0.00003521,-0.00000179,-0.00 002246,-0.00056877,0.00042461,-0.00712530,0.00000797,0.00001641,-0.000 01691,-0.00000195,0.00000206,0.00001775,-0.00069862,0.00215093,-0.0015 0929,-0.14358433,0.28443497,0.00420440,0.00422076,-0.00705960,-0.00135 866,-0.00037331,-0.00027627,0.00015775,-0.00007755,-0.00047761,0.01089 721,-0.02069128,0.00342219,-0.00009914,0.00001921,-0.00000661,0.026325 96,-0.06047385,-0.06948814,0.00101491,0.00051434,0.00095204,-0.0006744 7,0.00011270,0.00021427,-0.00005279,0.00000205,-0.00012939,0.00004607, 0.00002462,0.00002972,-0.00004308,0.00001556,0.00001000,-0.00520670,-0 .00710219,0.00850500,-0.00002655,-0.00004121,0.00004660,0.00001291,0.0 0001775,-0.00001937,-0.00667476,0.00876320,0.00655403,-0.02852306,0.07 506919,0.05772316||0.00001409,-0.00002167,0.00017640,-0.00001409,0.000 02167,-0.00017640,-0.00000149,-0.00016240,0.00003176,0.00000149,0.0001 6240,-0.00003176,0.00009717,0.00015247,0.00004655,-0.00009717,-0.00015 247,-0.00004655,-0.00000354,-0.00001617,-0.00002934,0.00001692,0.00000 759,-0.00001628,0.00000354,0.00001617,0.00002934,-0.00001692,-0.000007 59,0.00001628,0.00001044,-0.00000711,0.00001165,-0.00001044,0.00000711 ,-0.00001165,-0.00000045,-0.00000404,-0.00002231,-0.00002793,-0.000015 35,0.00003412,0.00000045,0.00000404,0.00002231,0.00002793,0.00001535,- 0.00003412|||@ SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 11 minutes 2.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 00:09:58 2011.