Entering Link 1 = E:\G94W\l1.exe PID= 194. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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. --------------------------------------------------------------- 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 94, Revision E.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ********************************************* Gaussian 94: x86-Win32-G94RevD.5 23-Nov-1996 23-Mar-1997 ********************************************* %chk=freq ---------------------- # HF/6-31G* B3LYP FREQ ---------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4,42=-5/2; 8/6=4,11=11,23=2/1; 11/6=1,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 99//99; ---------------------------------------------------- Candidate dimer deposition tool, compute frequencies ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 R2 C 1 R3 2 A3 H 1 R4 2 A4 3 D4 0 H 1 R5 2 A5 3 D5 0 C 2 R6 1 A6 3 D6 0 C 3 R7 1 A7 2 D7 0 H 3 R8 1 A8 7 D8 0 C 6 R9 2 A9 1 D9 0 H 7 R10 3 A10 1 D10 0 H 9 R11 6 A11 2 D11 0 H 9 R12 6 A12 11 D12 0 Variables: R2 1.4766 R3 1.54531 R4 1.09904 R5 1.09904 R6 1.21951 R7 1.33911 R8 1.08978 R9 1.4766 R10 1.08978 R11 1.09905 R12 1.09905 A3 103.02145 A4 113.55228 A5 113.55858 A6 130.97261 A7 126.00539 A8 115.24849 A9 130.97482 A10 118.74681 A11 113.5544 A12 113.55769 D4 -119.33038 D5 119.33566 D6 0.03446 D7 -0.00852 D8 -179.9931 D9 -0.05829 D10 -179.98988 D11 -119.28942 D12 -121.33539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.4766 calculate D2E/DX2 analytically ! ! R3 1.5453 calculate D2E/DX2 analytically ! ! R4 1.099 calculate D2E/DX2 analytically ! ! R5 1.099 calculate D2E/DX2 analytically ! ! R6 1.2195 calculate D2E/DX2 analytically ! ! R7 1.3391 calculate D2E/DX2 analytically ! ! R8 1.0898 calculate D2E/DX2 analytically ! ! R9 1.4766 calculate D2E/DX2 analytically ! ! R10 1.0898 calculate D2E/DX2 analytically ! ! R11 1.099 calculate D2E/DX2 analytically ! ! R12 1.099 calculate D2E/DX2 analytically ! ! A3 103.0214 calculate D2E/DX2 analytically ! ! A4 113.5523 calculate D2E/DX2 analytically ! ! A5 113.5586 calculate D2E/DX2 analytically ! ! A6 130.9726 calculate D2E/DX2 analytically ! ! A7 126.0054 calculate D2E/DX2 analytically ! ! A8 115.2485 calculate D2E/DX2 analytically ! ! A9 130.9748 calculate D2E/DX2 analytically ! ! A10 118.7468 calculate D2E/DX2 analytically ! ! A11 113.5544 calculate D2E/DX2 analytically ! ! A12 113.5577 calculate D2E/DX2 analytically ! ! D4 -119.3304 calculate D2E/DX2 analytically ! ! D5 119.3357 calculate D2E/DX2 analytically ! ! D6 0.0345 calculate D2E/DX2 analytically ! ! D7 -0.0085 calculate D2E/DX2 analytically ! ! D8 -179.9931 calculate D2E/DX2 analytically ! ! D9 -0.0583 calculate D2E/DX2 analytically ! ! D10 -179.9899 calculate D2E/DX2 analytically ! ! D11 -119.2894 calculate D2E/DX2 analytically ! ! D12 -121.3354 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-07 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 C 1 1.476605( 1) 3 3 C 1 1.545305( 2) 2 103.021( 12) 4 4 H 1 1.099044( 3) 2 113.552( 13) 3 -119.330( 22) 0 5 5 H 1 1.099044( 4) 2 113.559( 14) 3 119.336( 23) 0 6 6 C 2 1.219507( 5) 1 130.973( 15) 3 .034( 24) 0 7 7 C 3 1.339110( 6) 1 126.005( 16) 2 -.009( 25) 0 8 8 H 3 1.089779( 7) 1 115.248( 17) 7 -179.993( 26) 0 9 9 C 6 1.476598( 8) 2 130.975( 18) 1 -.058( 27) 0 10 10 H 7 1.089777( 9) 3 118.747( 19) 1 -179.990( 28) 0 11 11 H 9 1.099047( 10) 6 113.554( 20) 2 -119.289( 29) 0 12 12 H 9 1.099046( 11) 6 113.558( 21) 11 -121.335( 30) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 .000000 .000000 .000000 2 6 .000000 .000000 1.476605 3 6 1.505569 .000000 -.348182 4 1 -.493514 .878339 -.439162 5 1 -.493571 -.878251 -.439273 6 6 .920756 .000554 2.276233 7 6 2.516620 .000161 .529880 8 1 1.736369 -.000028 -1.413240 9 6 2.382794 .000299 2.069390 10 1 3.538841 .000309 .152154 11 1 2.886650 -.878086 2.496559 12 1 2.887004 .878512 2.496491 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C .000000 2 C 1.476605 .000000 3 C 1.545305 2.365710 .000000 4 H 1.099044 2.164532 2.185426 .000000 5 H 1.099044 2.164607 2.185448 1.756590 .000000 6 C 2.455408 1.219507 2.688784 3.184971 3.185372 7 C 2.571799 2.688803 1.339110 3.281942 3.282090 8 H 2.238800 3.371377 1.089779 2.587031 2.586990 9 C 3.155960 2.455423 2.571804 3.916240 3.916467 10 H 3.542111 3.778567 2.093928 4.168990 4.169173 11 H 3.916196 3.184978 3.281915 4.809261 4.477164 12 H 3.916509 3.185395 3.282120 4.477272 4.809700 6 7 8 9 10 6 C .000000 7 C 2.365699 .000000 8 H 3.778550 2.093922 .000000 9 C 1.476598 1.545315 3.542115 .000000 10 H 3.371362 1.089777 2.387335 2.238803 .000000 11 H 2.164553 2.185421 4.169012 1.099047 2.587116 12 H 2.164591 2.185461 4.169148 1.099046 2.586899 11 12 11 H .000000 12 H 1.756597 .000000 Interatomic angles: C2-C1-C3=103.0214 C2-C1-H4=113.5523 C3-C1-H4=110.332 C2-C1-H5=113.5586 C3-C1-H5=110.3337 H4-C1-H5=106.097 C1-C2-C6=130.9726 C1-C3-C7=126.0054 C1-C3-H8=115.2485 C7-C3-H8=118.7461 C2-C6-C9=130.9748 C3-C7-H10=118.7468 C6-C9-H11=113.5544 C6-C9-H12=113.5577 H11-C9-H12=106.0973 Stoichiometry C6H6 Framework group C1[X(C6H6)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.577978 -.144423 -.000011 2 6 .609762 -1.259286 .000177 3 6 .669551 1.105668 .000011 4 1 2.238447 -.136505 -.878428 5 1 2.238769 -.136341 .878163 6 6 -.609745 -1.259276 -.000234 7 6 -.669560 1.105666 .000006 8 1 1.193656 2.061143 -.000087 9 6 -1.577982 -.144441 .000059 10 1 -1.193679 2.061131 -.000145 11 1 -2.238396 -.136522 .878520 12 1 -2.238824 -.136357 -.878077 ---------------------------------------------------------- Rotational constants (GHZ): 6.3580816 4.7845606 2.8250257 Isotopes: C-12,C-12,C-12,H-1,H-1,C-12,C-12,H-1,C-12,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted basis functions of A symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 102 basis functions 192 primitive gaussians 21 alpha electrons 21 beta electrons nuclear repulsion energy 200.9437220166 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.699E-03 Projected INDO Guess. Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -232.100261525 A.U. after 14 cycles Convg = .3583E-08 -V/T = 2.0100 S**2 = .0000 Range of M.O.s used for correlation: 1 102 NBasis= 102 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 102 NOA= 21 NOB= 21 NVA= 81 NVB= 81 G2DrvN: can do 12 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 39 IRICut= 39 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 39 degrees of freedom in the 1st order CPHF. 36 vectors were produced by pass 0. AX will form 36 AO Fock derivatives at one time. 36 vectors were produced by pass 1. 36 vectors were produced by pass 2. 36 vectors were produced by pass 3. 36 vectors were produced by pass 4. 24 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.68E-15 Conv= 1.00E-12. Inverted reduced A of dimension 208 with in-core refinement. Full mass-weighted force constant matrix: Low frequencies --- -17.8318 -4.9700 -.0006 -.0003 .0005 14.0731 Low frequencies --- 225.7583 246.9396 362.6438 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 ?A ?A ?A Frequencies -- 225.7573 246.9313 362.6437 Red. masses -- 1.8972 3.6644 11.1177 Frc consts -- .0570 .1316 .8614 IR Inten -- 8.6023 .0000 69.8146 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 .15 .00 .00 -.04 .13 .05 .00 2 6 .00 .00 -.11 .00 .00 .34 -.27 .59 .00 3 6 .00 .00 -.08 .00 .00 .01 .12 .08 .00 4 1 .28 .03 .36 -.30 -.15 -.27 .08 -.05 -.03 5 1 -.28 -.03 .36 .30 .15 -.27 .08 -.05 .03 6 6 .00 .00 -.11 .00 .00 -.34 -.27 -.59 .00 7 6 .00 .00 -.08 .00 .00 -.01 .12 -.08 .00 8 1 .00 .00 -.19 .00 .00 .04 .11 .08 .00 9 6 .00 .00 .15 .00 .00 .04 .13 -.05 .00 10 1 .00 .00 -.19 .00 .00 -.04 .11 -.08 .00 11 1 .28 -.03 .36 .30 -.15 .27 .08 .05 -.03 12 1 -.28 .03 .36 -.30 .15 .28 .08 .05 .03 4 5 6 ?A ?A ?A Frequencies -- 411.9220 542.8848 698.4378 Red. masses -- 2.4925 6.7420 1.1275 Frc consts -- .2492 1.1707 .3241 IR Inten -- .0000 1.0016 28.6964 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 -.03 .32 -.04 .00 .00 .00 .04 2 6 .00 .00 -.06 .00 .31 .00 .00 .00 -.03 3 6 .00 .00 .25 .03 -.25 .00 .00 .00 .06 4 1 -.24 .15 -.21 .29 -.06 -.02 -.18 .10 -.10 5 1 .24 -.15 -.21 .29 -.06 .02 .18 -.10 -.10 6 6 .00 .00 .06 .00 .31 .00 .00 .00 -.03 7 6 .00 .00 -.25 -.03 -.25 .00 .00 .00 .06 8 1 .00 .00 .43 -.23 -.11 .00 .00 .00 -.62 9 6 .00 .00 .03 -.32 -.04 .00 .00 .00 .04 10 1 .00 .00 -.43 .23 -.11 .00 .00 .00 -.62 11 1 .24 .15 .21 -.29 -.06 .02 -.18 -.10 -.10 12 1 -.24 -.15 .21 -.29 -.06 -.02 .18 .10 -.10 7 8 9 ?A ?A ?A Frequencies -- 772.4592 822.8175 900.3946 Red. masses -- 7.1309 3.8199 2.4455 Frc consts -- 2.5069 1.5237 1.1681 IR Inten -- 19.1128 1.4917 2.7861 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.20 .19 .00 .15 -.20 .00 -.11 .11 .00 2 6 -.08 -.11 .00 -.01 .00 .00 .02 .04 .00 3 6 .30 .30 .00 .05 .25 .00 .07 -.18 .00 4 1 -.15 .01 .04 .14 -.37 -.01 -.10 .26 .01 5 1 -.15 .01 -.04 .14 -.37 .01 -.10 .26 -.01 6 6 -.08 .11 .00 .01 .00 .00 .02 -.04 .00 7 6 .30 -.30 .00 -.05 .25 .00 .07 .18 .00 8 1 .11 .40 .00 .18 .19 .00 .39 -.35 .00 9 6 -.20 -.19 .00 -.15 -.20 .00 -.11 -.11 .00 10 1 .11 -.40 .00 -.18 .19 .00 .39 .35 .00 11 1 -.15 -.01 .04 -.14 -.37 .01 -.10 -.26 .01 12 1 -.15 -.01 -.04 -.14 -.37 -.01 -.10 -.26 -.01 10 11 12 ?A ?A ?A Frequencies -- 929.5877 930.9461 981.8033 Red. masses -- 1.1877 4.2691 1.7567 Frc consts -- .6047 2.1799 .9977 IR Inten -- .0000 21.0814 .0000 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 .08 .24 .16 .00 .00 .00 .12 2 6 .00 .00 -.03 .06 -.25 .00 .00 .00 -.06 3 6 .00 .00 .03 .01 .03 .00 .00 .00 -.13 4 1 -.23 .04 -.10 .24 .30 .00 -.34 -.08 -.14 5 1 .23 -.04 -.10 .24 .30 .00 .34 .08 -.14 6 6 .00 .00 .03 -.06 -.25 .00 .00 .00 .06 7 6 .00 .00 -.03 -.01 .03 .00 .00 .00 .13 8 1 .00 .00 -.60 -.18 .14 .00 .00 .00 .43 9 6 .00 .00 -.08 -.24 .16 .00 .00 .00 -.12 10 1 .00 .00 .60 .18 .14 .00 .00 .00 -.42 11 1 .23 .04 .10 -.24 .30 .00 .34 -.08 .14 12 1 -.23 -.04 .10 -.24 .30 .00 -.34 .08 .14 13 14 15 ?A ?A ?A Frequencies -- 984.0890 1119.7613 1179.2920 Red. masses -- 1.6979 4.5028 1.0889 Frc consts -- .9688 3.3265 .8922 IR Inten -- 6.9623 4.3007 .0000 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 .14 -.22 -.16 .00 .00 .00 .01 2 6 .00 .00 -.05 .24 .16 .00 .00 .00 .04 3 6 .00 .00 -.09 .00 .06 .00 .00 .00 -.05 4 1 -.40 -.02 -.16 -.19 -.35 .01 -.01 .50 .00 5 1 .40 .02 -.16 -.19 -.35 -.01 .01 -.50 .00 6 6 .00 .00 -.05 .24 -.16 .00 .00 .00 -.04 7 6 .00 .00 -.09 .00 -.06 .00 .00 .00 .05 8 1 .00 .00 .31 .12 -.01 .00 .00 .00 .04 9 6 .00 .00 .14 -.22 .16 .00 .00 .00 -.01 10 1 .00 .00 .31 .12 .01 .00 .00 .00 -.04 11 1 -.40 .02 -.16 -.19 .35 .01 .01 .50 .00 12 1 .40 -.02 -.16 -.19 .35 -.01 -.01 -.50 .00 16 17 18 ?A ?A ?A Frequencies -- 1193.4935 1205.4162 1293.2892 Red. masses -- 1.0378 1.0703 1.4784 Frc consts -- .8710 .9162 1.4569 IR Inten -- 2.1811 2.0692 .0222 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.02 .02 .00 .00 .00 -.01 .00 -.13 .00 2 6 -.01 -.01 .00 .00 .00 .04 .00 .01 .00 3 6 -.02 .00 .00 .00 .00 -.04 .00 .07 .00 4 1 -.02 -.20 .00 .02 .49 .01 -.03 .48 -.02 5 1 -.02 -.20 .00 -.02 -.49 .01 -.03 .48 .02 6 6 .01 -.01 .00 .00 .00 .04 .00 -.01 .00 7 6 .02 .00 .00 .00 .00 -.04 .00 -.07 .00 8 1 -.57 .30 .00 .00 .00 .08 .14 .00 .00 9 6 .02 .02 .00 .00 .00 -.01 .00 .13 .00 10 1 .57 .30 .00 .00 .00 .08 .14 .00 .00 11 1 .02 -.20 .00 .02 -.49 .01 -.03 -.48 -.02 12 1 .02 -.20 .00 -.02 .49 .01 -.03 -.48 .02 19 20 21 ?A ?A ?A Frequencies -- 1323.6427 1369.0227 1503.8232 Red. masses -- 1.4671 1.3715 1.1045 Frc consts -- 1.5144 1.5145 1.4717 IR Inten -- .5530 2.9286 1.5393 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .13 .00 -.03 -.03 .00 -.06 -.02 .00 2 6 .00 -.02 .00 .01 .02 .00 .00 .01 .00 3 6 .05 -.02 .00 .08 -.09 .00 .02 .00 .00 4 1 .07 -.44 .04 -.03 .12 .00 .39 .05 .32 5 1 .07 -.44 -.04 -.03 .12 .00 .39 .05 -.32 6 6 .00 -.02 .00 .01 -.02 .00 .00 .01 .00 7 6 -.05 -.02 .00 .08 .09 .00 -.02 .00 .00 8 1 .26 -.14 .00 -.61 .29 .00 -.03 .02 .00 9 6 .00 .13 .00 -.03 .03 .00 .06 -.02 .00 10 1 -.26 -.14 .00 -.61 -.29 .00 .03 .02 .00 11 1 -.07 -.44 -.04 -.03 -.12 .00 -.38 .05 -.30 12 1 -.07 -.44 .04 -.03 -.12 .00 -.38 .05 .31 22 23 24 ?A ?A ?A Frequencies -- 1503.9111 1695.3816 2225.2459 Red. masses -- 1.0789 5.9178 11.5499 Frc consts -- 1.4378 10.0218 33.6964 IR Inten -- .4342 16.9155 3.1778 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .05 .01 .00 -.04 -.01 .00 -.06 -.04 .00 2 6 .00 -.01 .00 -.02 .00 .00 .69 .06 .00 3 6 .01 .00 .00 .47 -.04 .00 .03 .00 .00 4 1 -.38 -.02 -.30 -.14 .19 -.07 -.06 -.07 -.02 5 1 -.38 -.02 .30 -.14 .19 .07 -.06 -.07 .02 6 6 .00 .01 .00 .02 .00 .00 -.69 .06 .00 7 6 .01 .00 .00 -.47 -.04 .00 -.03 .00 .00 8 1 .00 .00 .00 -.15 .37 .00 -.02 .03 .00 9 6 .06 -.01 .00 .04 -.01 .00 .06 -.04 .00 10 1 .00 .00 .00 .15 .37 .00 .02 .03 .00 11 1 -.40 .02 -.32 .14 .19 .07 .06 -.07 .02 12 1 -.40 .02 .32 .14 .19 -.07 .06 -.07 -.02 25 26 27 ?A ?A ?A Frequencies -- 3030.9097 3031.5831 3053.5769 Red. masses -- 1.0583 1.0584 1.1033 Frc consts -- 5.7280 5.7313 6.0611 IR Inten -- 1.0126 95.6830 26.4980 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 -.05 .00 .00 .05 .00 .00 .00 .00 .02 2 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 3 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 4 1 .28 .00 -.40 -.29 .00 .41 .11 .00 -.14 5 1 .28 .00 .40 -.29 .00 -.41 -.11 .00 -.14 6 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 7 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 8 1 -.02 -.02 .00 .01 .02 .00 .00 .00 .00 9 6 .05 .00 .00 .05 .00 .00 .00 .00 .09 10 1 .02 -.03 .00 .01 -.02 .00 .00 .00 .00 11 1 -.29 .00 .41 -.28 .00 .40 .42 .00 -.54 12 1 -.29 .00 -.41 -.28 .00 -.40 -.42 .00 -.54 28 29 30 ?A ?A ?A Frequencies -- 3053.5931 3152.0348 3174.6925 Red. masses -- 1.1031 1.0836 1.0965 Frc consts -- 6.0602 6.3430 6.5111 IR Inten -- 9.3763 6.1956 21.9013 Raman Activ -- .0000 .0000 .0000 Depolar -- .0000 .0000 .0000 Atom AN X Y Z X Y Z X Y Z 1 6 .00 .00 .09 .00 .00 .00 .00 .00 .00 2 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 3 6 .00 .00 .00 -.03 -.05 .00 -.04 -.05 .00 4 1 .42 .00 -.54 .01 .00 -.01 .01 .00 -.02 5 1 -.42 .00 -.54 .01 .00 .01 .01 .00 .02 6 6 .00 .00 .00 .00 .00 .00 .00 .00 .00 7 6 .00 .00 .00 -.03 .05 .00 .04 -.05 .00 8 1 .00 .00 .00 .34 .62 .00 .34 .61 .00 9 6 .00 .00 -.02 .00 .00 .00 .00 .00 .00 10 1 .00 .00 .00 .34 -.62 .00 -.34 .62 .00 11 1 -.11 .00 .14 .01 .00 -.01 -.01 .00 .02 12 1 .11 .00 .14 .01 .00 .01 -.01 .00 -.02 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 Molecular mass: 78.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 283.84995 377.20102 638.84061 X 1.00000 .00000 -.00001 Y .00000 1.00000 -.00001 Z .00001 .00001 1.00000 THIS MOLECULE IS AN ASYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURES (KELVIN) .30514 .22962 .13558 ROTATIONAL CONSTANTS (GHZ) 6.35808 4.78456 2.82503 Zero-point vibrational energy 256714.7 (Joules/Mol) 61.35629 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 5 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 324.81 355.28 521.76 592.66 781.09 (KELVIN) 1004.89 1111.39 1183.84 1295.46 1337.46 1339.42 1412.59 1415.88 1611.08 1696.73 1717.16 1734.31 1860.74 1904.42 1969.71 2163.65 2163.78 2439.26 3201.61 4360.78 4361.75 4393.39 4393.41 4535.05 4567.65 Zero-point correction= .097777 (Hartree/Particle) Thermal correction to Energy= .103080 Thermal correction to Enthalpy= .104024 Thermal correction to Gibbs Free Energy= .069546 Sum of electronic and zero-point Energies= -232.002484 Sum of electronic and thermal Energies= -231.997181 Sum of electronic and thermal Enthalpies= -231.996237 Sum of electronic and thermal Free Energies= -232.030716 E (Thermal) CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 64.684 19.525 72.566 ELECTRONIC .000 .000 .000 TRANSLATIONAL .889 2.981 38.979 ROTATIONAL .889 2.981 25.729 VIBRATIONAL 62.906 13.564 7.858 VIBRATION 1 .650 1.802 1.912 VIBRATION 2 .661 1.768 1.752 VIBRATION 3 .737 1.549 1.111 VIBRATION 4 .776 1.444 .920 VIBRATION 5 .898 1.155 .559 Q LOG10(Q) LN(Q) TOTAL BOT .102642E-31 -31.988673 -74.994826 TOTAL V=0 .967245E+13 12.985536 28.562119 VIB (BOT) .404535E-44 -44.393044 -102.218762 VIB (BOT) 1 .874045E+00 -.058466 -.134623 VIB (BOT) 2 .791536E+00 -.101529 -.233780 VIB (BOT) 3 .504540E+00 -.297104 -.684108 VIB (BOT) 4 .428888E+00 -.367656 -.846559 VIB (BOT) 5 .291044E+00 -.536041 -1.234280 VIB (V=0) .381211E+01 .581166 1.338183 VIB (V=0) 1 .150695E+01 .178100 .410090 VIB (V=0) 2 .143623E+01 .157224 .362023 VIB (V=0) 3 .121032E+01 .082902 .190888 VIB (V=0) 4 .115875E+01 .063988 .147338 VIB (V=0) 5 .107854E+01 .032836 .075607 ELECTRONIC .100000E+01 .000000 .000000 TRANSLATIONAL .271016E+08 7.432994 17.115102 ROTATIONAL .936217E+05 4.971376 11.447017 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -.000027886 -.000002380 .000034363 2 6 -.000008650 .000008203 -.000021756 3 6 -.000027436 .000007119 -.000042506 4 1 .000012087 .000023584 -.000014201 5 1 .000011715 -.000023987 -.000010056 6 6 .000021445 -.000014950 .000007158 7 6 .000044288 .000007383 .000025664 8 1 -.000012829 -.000003876 .000006860 9 6 -.000027264 .000003348 .000028353 10 1 -.000004350 -.000004621 .000012644 11 1 .000008800 -.000022646 -.000010844 12 1 .000010081 .000022823 -.000015679 ------------------------------------------------------------------- Cartesian Forces: Max .000044288 RMS .000019634 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 C 1 -.000013( 1) 3 C 1 -.000001( 2) 2 -.000013( 12) 4 H 1 .000019( 3) 2 .000015( 13) 3 .000042( 22) 0 5 H 1 .000018( 4) 2 .000007( 14) 3 -.000042( 23) 0 6 C 2 .000016( 5) 1 -.000043( 15) 3 -.000012( 24) 0 7 C 3 .000055( 6) 1 -.000028( 16) 2 -.000014( 25) 0 8 H 3 -.000009( 7) 1 -.000023( 17) 7 -.000007( 26) 0 9 C 6 -.000009( 8) 2 -.000039( 18) 1 .000000( 27) 0 10 H 7 -.000008( 9) 3 .000021( 19) 1 -.000008( 28) 0 11 H 9 .000018( 10) 6 .000007( 20) 2 -.000008( 29) 0 12 H 9 .000017( 11) 6 .000012( 21) 11 -.000045( 30) 0 ------------------------------------------------------------------------ Internal Forces: Max .000055273 RMS .000023641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- .00557 .02336 .03785 .04543 .07104 Eigenvalues --- .09287 .10111 .13594 .15113 .18147 Eigenvalues --- .20990 .21332 .23187 .25300 .25375 Eigenvalues --- .26458 .32301 .32401 .33876 .34384 Eigenvalues --- .34864 .35336 .35982 .37480 .45472 Eigenvalues --- .59389 .96445 2.16711 2.34475 14.35285 Angle between quadratic step and forces= 71.45 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.79038 -.00001 .00000 -.00005 -.00005 2.79033 R3 2.92020 .00000 .00000 .00005 .00005 2.92025 R4 2.07689 .00002 .00000 .00005 .00005 2.07694 R5 2.07689 .00002 .00000 .00005 .00005 2.07694 R6 2.30453 .00002 .00000 .00002 .00002 2.30455 R7 2.53055 .00006 .00000 .00007 .00007 2.53062 R8 2.05938 -.00001 .00000 -.00003 -.00003 2.05936 R9 2.79036 -.00001 .00000 -.00004 -.00004 2.79033 R10 2.05938 -.00001 .00000 -.00003 -.00003 2.05936 R11 2.07690 .00002 .00000 .00005 .00005 2.07694 R12 2.07690 .00002 .00000 .00005 .00005 2.07694 A3 1.79806 -.00001 .00000 -.00001 -.00001 1.79805 A4 1.98186 .00001 .00000 .00014 .00014 1.98201 A5 1.98197 .00001 .00000 .00003 .00003 1.98201 A6 2.28590 -.00004 .00000 .00004 .00004 2.28594 A7 2.19921 -.00003 .00000 -.00002 -.00002 2.19919 A8 2.01147 -.00002 .00000 -.00009 -.00009 2.01137 A9 2.28594 -.00004 .00000 .00000 .00000 2.28594 A10 2.07252 .00002 .00000 .00010 .00010 2.07262 A11 1.98190 .00001 .00000 .00011 .00011 1.98200 A12 1.98196 .00001 .00000 .00005 .00005 1.98201 D4 -2.08271 .00004 .00000 .00014 .00014 -2.08257 D5 2.08280 -.00004 .00000 -.00023 -.00023 2.08257 D6 .00060 -.00001 .00000 -.00060 -.00060 .00000 D7 -.00015 -.00001 .00000 .00015 .00015 .00000 D8 -3.14147 -.00001 .00000 -.00012 -.00012 -3.14159 D9 -.00102 .00000 .00000 .00101 .00101 .00000 D10 -3.14142 -.00001 .00000 -.00018 -.00018 -3.14159 D11 -2.08199 -.00001 .00000 -.00057 -.00057 -2.08256 D12 -2.11770 -.00004 .00000 -.00035 -.00035 -2.11805 Item Value Threshold Converged? Maximum Force .000055 .000450 YES RMS Force .000024 .000300 YES Maximum Displacement .001013 .001800 YES RMS Displacement .000262 .001200 YES Predicted change in Energy=-2.952759E-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.4766 -DE/DX = 0. ! ! R3 1.5453 -DE/DX = 0. ! ! R4 1.099 -DE/DX = 0. ! ! R5 1.099 -DE/DX = 0. ! ! R6 1.2195 -DE/DX = 0. ! ! R7 1.3391 -DE/DX = 0.0001 ! ! R8 1.0898 -DE/DX = 0. ! ! R9 1.4766 -DE/DX = 0. ! ! R10 1.0898 -DE/DX = 0. ! ! R11 1.099 -DE/DX = 0. ! ! R12 1.099 -DE/DX = 0. ! ! A3 103.0214 -DE/DX = 0. ! ! A4 113.5523 -DE/DX = 0. ! ! A5 113.5586 -DE/DX = 0. ! ! A6 130.9726 -DE/DX = 0. ! ! A7 126.0054 -DE/DX = 0. ! ! A8 115.2485 -DE/DX = 0. ! ! A9 130.9748 -DE/DX = 0. ! ! A10 118.7468 -DE/DX = 0. ! ! A11 113.5544 -DE/DX = 0. ! ! A12 113.5577 -DE/DX = 0. ! ! D4 -119.3304 -DE/DX = 0. ! ! D5 119.3357 -DE/DX = 0. ! ! D6 0.0345 -DE/DX = 0. ! ! D7 -0.0085 -DE/DX = 0. ! ! D8 -179.9931 -DE/DX = 0. ! ! D9 -0.0583 -DE/DX = 0. ! ! D10 -179.9899 -DE/DX = 0. ! ! D11 -119.2894 -DE/DX = 0. ! ! D12 -121.3354 -DE/DX = 0. ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.21971 -10.21970 -10.19841 -10.19756 -10.17056 Alpha occ. eigenvalues -- -10.16839 -.83951 -.75167 -.72812 -.64021 Alpha occ. eigenvalues -- -.55402 -.48516 -.45491 -.44797 -.42406 Alpha occ. eigenvalues -- -.42335 -.38389 -.35826 -.25870 -.24445 Alpha occ. eigenvalues -- -.24022 Alpha virt. eigenvalues -- -.04085 .01876 .06663 .10283 .12807 Alpha virt. eigenvalues -- .14463 .16431 .16594 .19851 .20326 Alpha virt. eigenvalues -- .25991 .26019 .34271 .43053 .48227 Alpha virt. eigenvalues -- .51979 .52195 .55808 .56126 .59145 Alpha virt. eigenvalues -- .60404 .62110 .62584 .65588 .66662 Alpha virt. eigenvalues -- .69999 .72340 .73467 .73620 .79990 Alpha virt. eigenvalues -- .83191 .83495 .83530 .87937 .89180 Alpha virt. eigenvalues -- .90555 .91029 .92213 .96104 .96770 Alpha virt. eigenvalues -- 1.11272 1.26037 1.28112 1.32056 1.41196 Alpha virt. eigenvalues -- 1.48747 1.53456 1.56901 1.57181 1.66938 Alpha virt. eigenvalues -- 1.72805 1.79903 1.84326 1.85492 1.87142 Alpha virt. eigenvalues -- 1.98180 1.99343 2.00051 2.07087 2.12138 Alpha virt. eigenvalues -- 2.18459 2.21919 2.30895 2.34058 2.37541 Alpha virt. eigenvalues -- 2.40032 2.44612 2.52206 2.54784 2.61239 Alpha virt. eigenvalues -- 2.67354 2.75513 2.83484 3.07898 3.19746 Alpha virt. eigenvalues -- 4.08202 4.15380 4.18345 4.34048 4.40342 Alpha virt. eigenvalues -- 4.67561 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.022118 .403127 .360681 .358572 .358576 -.056085 2 C .403127 4.893759 -.058207 -.030763 -.030778 .918513 3 C .360681 -.058207 4.913464 -.035859 -.035878 -.029992 4 H .358572 -.030763 -.035859 .579829 -.043543 .000361 5 H .358576 -.030778 -.035878 -.043543 .579865 .000375 6 C -.056085 .918513 -.029992 .000361 .000375 4.893741 7 C -.035489 -.029993 .719037 -.000298 -.000293 -.058207 8 H -.048942 .005075 .344826 .000526 .000526 .001921 9 C -.019192 -.056087 -.035489 .000291 .000289 .403129 10 H .005356 .001921 -.032883 -.000101 -.000101 .005075 11 H .000291 .000361 -.000298 -.000042 .000135 -.030760 12 H .000289 .000376 -.000292 .000135 -.000042 -.030781 7 8 9 10 11 12 1 C -.035489 -.048942 -.019192 .005356 .000291 .000289 2 C -.029993 .005075 -.056087 .001921 .000361 .000376 3 C .719037 .344826 -.035489 -.032883 -.000298 -.000292 4 H -.000298 .000526 .000291 -.000101 -.000042 .000135 5 H -.000293 .000526 .000289 -.000101 .000135 -.000042 6 C -.058207 .001921 .403129 .005075 -.030760 -.030781 7 C 4.913471 -.032883 .360677 .344826 -.035860 -.035877 8 H -.032883 .595120 .005356 -.005269 -.000101 -.000101 9 C .360677 .005356 5.022124 -.048942 .358570 .358577 10 H .344826 -.005269 -.048942 .595119 .000527 .000525 11 H -.035860 -.000101 .358570 .000527 .579826 -.043543 12 H -.035877 -.000101 .358577 .000525 -.043543 .579866 Total atomic charges: 1 1 C -.349302 2 C -.017303 3 C -.109107 4 H .170892 5 H .170870 6 C -.017291 7 C -.109111 8 H .133947 9 C -.349303 10 H .133947 11 H .170894 12 H .170867 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -.007540 2 C -.017303 3 C .024839 4 H .000000 5 H .000000 6 C -.017291 7 C .024836 8 H .000000 9 C -.007541 10 H .000000 11 H .000000 12 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 463.8419 Charge= .0000 electrons Dipole moment (Debye): X= -.0001 Y= 1.8837 Z= .0000 Tot= 1.8837 Quadrupole moment (Debye-Ang): XX= -30.0556 YY= -37.6533 ZZ= -36.3577 XY= .0001 XZ= -.0010 YZ= -.0004 Octapole moment (Debye-Ang**2): XXX= -.0002 YYY= 13.5194 ZZZ= .0002 XYY= -.0003 XXY= 2.6340 XXZ= -.0002 XZZ= .0000 YZZ= .2070 YYZ= -.0008 XYZ= .0014 Hexadecapole moment (Debye-Ang**3): XXXX= -321.6836 YYYY= -257.4877 ZZZZ= -50.5037 XXXY= .0001 XXXZ= -.0008 YYYX= .0005 YYYZ= -.0022 ZZZX= -.0034 ZZZY= -.0005 XXYY= -96.9042 XXZZ= -58.9950 YYZZ= -55.3157 XXYZ= -.0005 YYXZ= -.0020 ZZXY= .0001 N-N= 2.009437220166E+02 E-N=-9.388745463633E+02 KE= 2.297956579377E+02 Exact polarizability: 78.079 .000 52.141 .003 -.001 32.024 Approx polarizability: 152.973 -.001 74.228 .018 .000 46.166 1|1|GINC-UNK|Freq|RB3LYP|6-31G(d)|C6H6|PCUSER|26-Mar-1997|1||# HF/6-31 G* B3LYP FREQ||Candidate dimer deposition tool, compute frequencies||0 ,1|C|C,1,R2|C,1,R3,2,A3|H,1,R4,2,A4,3,D4,0|H,1,R5,2,A5,3,D5,0|C,2,R6,1 ,A6,3,D6,0|C,3,R7,1,A7,2,D7,0|H,3,R8,1,A8,7,D8,0|C,6,R9,2,A9,1,D9,0|H, 7,R10,3,A10,1,D10,0|H,9,R11,6,A11,2,D11,0|H,9,R12,6,A12,11,D12,0||R2=1 .47660465|R3=1.54530502|R4=1.09904443|R5=1.09904441|R6=1.21950713|R7=1 .33911049|R8=1.08977912|R9=1.47659752|R10=1.08977734|R11=1.0990465|R12 =1.09904564|A3=103.02144609|A4=113.55228071|A5=113.55857974|A6=130.972 61341|A7=126.00539148|A8=115.2484874|A9=130.97481616|A10=118.74681004| A11=113.55440111|A12=113.55769087|D4=-119.3303833|D5=119.33566411|D6=0 .03445799|D7=-0.00852411|D8=-179.99309853|D9=-0.05829224|D10=-179.9898 7676|D11=-119.28942222|D12=-121.33538946||Version=x86-Win32-G94RevD.5| HF=-232.1002615|RMSD=3.583e-009|RMSF=1.963e-005|Dipole=0.485971,-0.000 0323,-0.5595389|DipoleDeriv=0.2589968,0.0000948,0.2392201,0.0002662,0. 2911627,0.0001225,0.0360397,0.0000672,0.4227933,-0.6800694,-0.0001395, -0.1683581,-0.0003039,-0.134405,0.0001664,0.1924712,0.0001134,0.100827 3,0.2081828,-0.0000358,-0.145536,-0.0000458,-0.195225,-0.0000681,-0.05 1724,-0.0000154,-0.1293858,-0.0279995,0.0527653,-0.0455119,0.091287,-0 .0423228,0.0897844,-0.0326227,0.0604588,-0.0161213,-0.0280293,-0.05277 66,-0.0455032,-0.0913184,-0.0423389,-0.0898313,-0.0325884,-0.0604946,- 0.0161226,0.0888987,0.0000769,0.0836558,0.0000291,-0.1343989,-0.000446 7,-0.2771792,-0.0001819,-0.6680338,-0.1501295,0.000034,-0.0010226,0.00 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42 minutes 4.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94