Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-31303.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 31304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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 C.02, 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, 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: AM64L-G03RevC.02 12-Jun-2004 13-Dec-2005 ****************************************** %chk=olivella4.chk -------------------------------------------------------- # b3lyp/6-31g(d) guess=read geom=checkpoint freq=noraman -------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------------------ 4 Olivella JACS 2000 122 11416 ------------------------------ Redundant internal coordinates taken from checkpoint file: olivella4.chk Charge = 0 Multiplicity = 2 C,0,-0.8398379071,-0.6307470868,-1.3533561951 C,0,-0.7825782101,-0.6492908636,-0.020246883 C,0,0.5637293953,-0.6487907798,-0.6960615562 C,0,1.2436077104,0.4798638405,-0.0220293361 C,0,0.4482558063,0.9406421157,1.0224622715 C,0,-0.8081424819,0.2817977537,1.0562564674 H,0,-1.4036183104,-0.2045877632,-2.1770085267 H,0,1.144984185,-1.5573472062,-0.8657277092 H,0,-1.6755256676,0.5877442061,1.6284530153 H,0,0.7080959593,1.7631029447,1.6826141742 H,0,2.2758579567,0.7702379405,-0.1904795646 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3345 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.55 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5064 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4235 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.48 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0918 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3914 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4191 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0862 calculate D2E/DX2 analytically ! ! R12 R(6,9) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 141.8035 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 142.8274 calculate D2E/DX2 analytically ! ! A3 A(1,2,6) 138.2099 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 110.7991 calculate D2E/DX2 analytically ! ! A5 A(1,3,4) 126.8874 calculate D2E/DX2 analytically ! ! A6 A(1,3,8) 115.2058 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 101.9168 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 123.0397 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 117.4389 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 109.3808 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 124.763 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.8564 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 111.7299 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 124.7697 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 123.2908 calculate D2E/DX2 analytically ! ! A16 A(2,6,5) 105.6501 calculate D2E/DX2 analytically ! ! A17 A(2,6,9) 126.7683 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 126.1856 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,6) -47.5358 calculate D2E/DX2 analytically ! ! D2 D(7,1,3,4) 66.4005 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,8) -105.4922 calculate D2E/DX2 analytically ! ! D4 D(6,2,3,4) -6.7888 calculate D2E/DX2 analytically ! ! D5 D(6,2,3,8) 127.5625 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,5) -72.4604 calculate D2E/DX2 analytically ! ! D7 D(1,2,6,9) 94.633 calculate D2E/DX2 analytically ! ! D8 D(3,2,6,5) 4.0735 calculate D2E/DX2 analytically ! ! D9 D(3,2,6,9) 171.1669 calculate D2E/DX2 analytically ! ! D10 D(1,3,4,5) 57.7741 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,11) -133.2232 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,5) 7.0212 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,11) 176.024 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) -130.4922 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,11) 38.5106 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,6) -5.1292 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,10) 179.998 calculate D2E/DX2 analytically ! ! D18 D(11,4,5,6) -174.1193 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,10) 11.0079 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,2) 0.6271 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,9) -166.5646 calculate D2E/DX2 analytically ! ! D22 D(10,5,6,2) 175.5888 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,9) 8.397 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 -0.839838 -0.630747 -1.353356 2 6 0 -0.782578 -0.649291 -0.020247 3 6 0 0.563729 -0.648791 -0.696062 4 6 0 1.243608 0.479864 -0.022029 5 6 0 0.448256 0.940642 1.022462 6 6 0 -0.808142 0.281798 1.056256 7 1 0 -1.403618 -0.204588 -2.177009 8 1 0 1.144984 -1.557347 -0.865728 9 1 0 -1.675526 0.587744 1.628453 10 1 0 0.708096 1.763103 1.682614 11 1 0 2.275858 0.770238 -0.190480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334467 0.000000 3 C 1.549956 1.506410 0.000000 4 C 2.710467 2.319574 1.480005 0.000000 5 C 3.126174 2.264968 2.343705 1.391353 0.000000 6 C 2.576815 1.423530 2.412187 2.326287 1.419068 7 H 1.085294 2.288028 2.502194 3.481410 3.870091 8 H 2.244078 2.292357 1.091842 2.207211 3.207903 9 H 3.327804 2.246291 3.456393 3.355156 2.236562 10 H 4.164581 3.307792 3.390600 2.199837 1.086167 11 H 3.608684 3.376103 2.280491 1.085464 2.200090 6 7 8 9 10 6 C 0.000000 7 H 3.323427 0.000000 8 H 3.300179 3.169352 0.000000 9 H 1.083220 3.896570 4.333316 0.000000 10 H 2.210332 4.819526 4.208362 2.658205 0.000000 11 H 3.362140 4.293615 2.674414 4.353763 2.636691 11 11 H 0.000000 Stoichiometry C6H5(2) Framework group C1[X(C6H5)] Deg. of freedom 27 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.664669 -0.175025 0.364673 2 6 0 -0.663724 -0.682906 -0.357109 3 6 0 -0.678394 0.822154 -0.295069 4 6 0 0.703805 1.123583 0.139766 5 6 0 1.451474 -0.049783 0.148037 6 6 0 0.651045 -1.184857 -0.142950 7 1 0 -2.240926 -0.352170 1.267120 8 1 0 -1.105478 1.446281 -1.082586 9 1 0 0.934528 -2.220663 -0.001141 10 1 0 2.499000 -0.114822 0.427714 11 1 0 1.115655 2.122372 0.244802 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6831531 4.9067857 3.3037638 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 100 basis functions, 188 primitive gaussians, 100 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 198.3788242954 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 100 RedAO= T NBF= 100 NBsUse= 100 1.00D-06 NBFU= 100 Initial guess read from the checkpoint file: olivella4.chk Initial guess orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) of initial guess= 0.8035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UB+HF-LYP) = -231.462281074 A.U. after 1 cycles Convg = 0.3809D-08 -V/T = 2.0098 S**2 = 0.8035 Annihilation of the first spin contaminant: S**2 before annihilation 0.8035, after 0.7515 Range of M.O.s used for correlation: 1 100 NBasis= 100 NAE= 21 NBE= 20 NFC= 0 NFV= 0 NROrb= 100 NOA= 21 NOB= 20 NVA= 79 NVB= 80 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTT 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 Meth= 1. IRaf= 0 NMat= 36 IRICut= 36 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 36 degrees of freedom in the 1st order CPHF. 33 vectors were produced by pass 0. AX will form 33 AO Fock derivatives at one time. 33 vectors were produced by pass 1. 33 vectors were produced by pass 2. 33 vectors were produced by pass 3. 33 vectors were produced by pass 4. 33 vectors were produced by pass 5. 22 vectors were produced by pass 6. 5 vectors were produced by pass 7. 1 vectors were produced by pass 8. Inv2: IOpt= 1 Iter= 1 AM= 2.42D-15 Conv= 1.00D-12. Inverted reduced A of dimension 226 with in-core refinement. Isotropic polarizability for W= 0.000000 55.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.22103 -10.20806 -10.20100 -10.20072 -10.19510 Alpha occ. eigenvalues -- -10.18922 -0.90387 -0.78200 -0.70464 -0.60409 Alpha occ. eigenvalues -- -0.54784 -0.53873 -0.49812 -0.44259 -0.39350 Alpha occ. eigenvalues -- -0.38944 -0.35972 -0.34796 -0.26301 -0.25173 Alpha occ. eigenvalues -- -0.18417 Alpha virt. eigenvalues -- -0.01989 0.04212 0.12037 0.12202 0.15594 Alpha virt. eigenvalues -- 0.16327 0.16553 0.17641 0.22311 0.24496 Alpha virt. eigenvalues -- 0.30740 0.34741 0.39750 0.43798 0.49062 Alpha virt. eigenvalues -- 0.53460 0.55412 0.56806 0.57922 0.58711 Alpha virt. eigenvalues -- 0.60353 0.61157 0.61580 0.63314 0.67713 Alpha virt. eigenvalues -- 0.69098 0.71496 0.73278 0.78773 0.82995 Alpha virt. eigenvalues -- 0.83680 0.84437 0.85543 0.88392 0.90639 Alpha virt. eigenvalues -- 0.92526 0.96163 1.05297 1.11496 1.16573 Alpha virt. eigenvalues -- 1.21256 1.26658 1.38319 1.44640 1.50914 Alpha virt. eigenvalues -- 1.53840 1.54921 1.68891 1.70345 1.78594 Alpha virt. eigenvalues -- 1.84621 1.87279 1.90683 1.92601 1.96403 Alpha virt. eigenvalues -- 1.99598 2.07844 2.14336 2.21124 2.28212 Alpha virt. eigenvalues -- 2.29371 2.35049 2.40741 2.41828 2.48649 Alpha virt. eigenvalues -- 2.58446 2.62508 2.63436 2.72993 2.77119 Alpha virt. eigenvalues -- 2.83598 3.00562 3.05733 4.06660 4.12846 Alpha virt. eigenvalues -- 4.17675 4.38482 4.49879 4.55863 Beta occ. eigenvalues -- -10.21262 -10.20363 -10.20195 -10.20112 -10.19173 Beta occ. eigenvalues -- -10.18923 -0.89854 -0.77323 -0.69077 -0.59648 Beta occ. eigenvalues -- -0.54177 -0.53112 -0.49406 -0.43965 -0.38879 Beta occ. eigenvalues -- -0.38385 -0.35057 -0.33434 -0.24839 -0.24036 Beta virt. eigenvalues -- -0.08261 -0.00546 0.05881 0.12348 0.13025 Beta virt. eigenvalues -- 0.15978 0.16616 0.16810 0.17933 0.22583 Beta virt. eigenvalues -- 0.25051 0.31158 0.35510 0.40360 0.44480 Beta virt. eigenvalues -- 0.50197 0.54495 0.56080 0.57522 0.58418 Beta virt. eigenvalues -- 0.59921 0.60760 0.61706 0.62340 0.64531 Beta virt. eigenvalues -- 0.68247 0.70094 0.71848 0.73732 0.79723 Beta virt. eigenvalues -- 0.83471 0.84065 0.84490 0.85882 0.88717 Beta virt. eigenvalues -- 0.91164 0.92932 0.96899 1.05871 1.12321 Beta virt. eigenvalues -- 1.17056 1.21748 1.27097 1.39533 1.45588 Beta virt. eigenvalues -- 1.51293 1.54701 1.55614 1.69348 1.71970 Beta virt. eigenvalues -- 1.79852 1.86309 1.88204 1.91336 1.92797 Beta virt. eigenvalues -- 1.97800 2.00386 2.08882 2.16144 2.22412 Beta virt. eigenvalues -- 2.29511 2.30532 2.35875 2.41288 2.42739 Beta virt. eigenvalues -- 2.49199 2.58999 2.63830 2.64157 2.73189 Beta virt. eigenvalues -- 2.77941 2.83916 3.00900 3.05945 4.07532 Beta virt. eigenvalues -- 4.13803 4.18319 4.39535 4.50385 4.55839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.180665 0.507981 0.227094 -0.019539 -0.013102 -0.062548 2 C 0.507981 4.944325 0.301568 -0.097161 -0.063145 0.488752 3 C 0.227094 0.301568 5.103481 0.411904 -0.057303 -0.086758 4 C -0.019539 -0.097161 0.411904 5.003939 0.588663 -0.036830 5 C -0.013102 -0.063145 -0.057303 0.588663 4.879467 0.518591 6 C -0.062548 0.488752 -0.086758 -0.036830 0.518591 5.014882 7 H 0.335156 -0.039897 -0.022562 -0.001954 0.000418 -0.003066 8 H -0.031560 -0.026124 0.366647 -0.043913 0.002735 0.001593 9 H 0.000797 -0.041781 0.005991 0.004166 -0.041967 0.355372 10 H -0.000191 0.006021 0.006934 -0.044334 0.359244 -0.046514 11 H 0.001407 0.006574 -0.042633 0.353365 -0.043810 0.005085 7 8 9 10 11 1 C 0.335156 -0.031560 0.000797 -0.000191 0.001407 2 C -0.039897 -0.026124 -0.041781 0.006021 0.006574 3 C -0.022562 0.366647 0.005991 0.006934 -0.042633 4 C -0.001954 -0.043913 0.004166 -0.044334 0.353365 5 C 0.000418 0.002735 -0.041967 0.359244 -0.043810 6 C -0.003066 0.001593 0.355372 -0.046514 0.005085 7 H 0.578507 0.001298 0.000329 0.000027 0.000103 8 H 0.001298 0.572779 -0.000052 -0.000195 -0.000156 9 H 0.000329 -0.000052 0.571516 -0.001676 -0.000110 10 H 0.000027 -0.000195 -0.001676 0.587810 -0.002198 11 H 0.000103 -0.000156 -0.000110 -0.002198 0.589158 Mulliken atomic charges: 1 1 C -0.126158 2 C 0.012886 3 C -0.214363 4 C -0.118305 5 C -0.129791 6 C -0.148559 7 H 0.151642 8 H 0.156946 9 H 0.147416 10 H 0.135073 11 H 0.133214 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.025484 2 C 0.012886 3 C -0.057417 4 C 0.014908 5 C 0.005282 6 C -0.001143 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.658598 -0.020034 -0.009817 0.004374 0.004648 -0.040272 2 C -0.020034 -0.229551 0.019603 -0.004227 0.006269 0.016468 3 C -0.009817 0.019603 -0.085829 -0.019056 -0.000865 0.000382 4 C 0.004374 -0.004227 -0.019056 0.496882 -0.000926 -0.020545 5 C 0.004648 0.006269 -0.000865 -0.000926 -0.195748 -0.015052 6 C -0.040272 0.016468 0.000382 -0.020545 -0.015052 0.557750 7 H -0.012620 -0.003775 -0.000773 0.000484 0.000171 -0.003020 8 H -0.014986 0.004020 0.012915 -0.017121 0.001023 -0.000479 9 H -0.000190 0.000266 -0.000016 0.000056 0.000802 -0.001340 10 H -0.000288 -0.000607 -0.000218 -0.001268 0.003107 -0.001135 11 H 0.000019 -0.000477 0.000953 0.000283 0.000234 0.000159 7 8 9 10 11 1 C -0.012620 -0.014986 -0.000190 -0.000288 0.000019 2 C -0.003775 0.004020 0.000266 -0.000607 -0.000477 3 C -0.000773 0.012915 -0.000016 -0.000218 0.000953 4 C 0.000484 -0.017121 0.000056 -0.001268 0.000283 5 C 0.000171 0.001023 0.000802 0.003107 0.000234 6 C -0.003020 -0.000479 -0.001340 -0.001135 0.000159 7 H 0.013228 0.000915 0.000015 -0.000007 0.000004 8 H 0.000915 0.044367 -0.000003 -0.000047 -0.000259 9 H 0.000015 -0.000003 -0.023135 0.000011 0.000006 10 H -0.000007 -0.000047 0.000011 0.009713 -0.000053 11 H 0.000004 -0.000259 0.000006 -0.000053 -0.021697 Mulliken atomic spin densities: 1 1 C 0.569431 2 C -0.212046 3 C -0.082721 4 C 0.438936 5 C -0.196338 6 C 0.492918 7 H -0.005379 8 H 0.030345 9 H -0.023529 10 H 0.009210 11 H -0.020827 Sum of Mulliken spin densities= 1.00000 APT atomic charges: 1 1 C -0.021348 2 C -0.174008 3 C -0.120845 4 C 0.018061 5 C -0.029563 6 C 0.095366 7 H 0.083669 8 H 0.039559 9 H 0.048119 10 H 0.035832 11 H 0.025157 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.062321 2 C -0.174008 3 C -0.081286 4 C 0.043218 5 C 0.006269 6 C 0.143485 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 414.3457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4064 Y= -0.1077 Z= 0.6205 Tot= 0.7495 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9939 YY= -32.3964 ZZ= -35.6801 XY= -0.2099 XZ= -0.4894 YZ= -1.0811 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6963 YY= 1.2937 ZZ= -1.9900 XY= -0.2099 XZ= -0.4894 YZ= -1.0811 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9597 YYY= -0.5619 ZZZ= 1.4189 XYY= 4.0658 XXY= -0.8957 XXZ= 5.5743 XZZ= -3.3906 YZZ= 0.7039 YYZ= -0.4069 XYZ= 1.8733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.9114 YYYY= -186.1190 ZZZZ= -62.4423 XXXY= 1.2321 XXXZ= -4.5296 YYYX= -1.6264 YYYZ= -2.3714 ZZZX= -3.3353 ZZZY= -2.9029 XXYY= -83.8779 XXZZ= -58.1775 YYZZ= -45.8230 XXYZ= -3.2699 YYXZ= 2.0433 ZZXY= -0.3770 N-N= 1.983788242954D+02 E-N=-9.323738605782D+02 KE= 2.292088537629D+02 Exact polarizability: 72.684 -0.851 60.246 -1.399 -0.463 32.583 Approx polarizability: 124.588 -4.170 104.742 -4.664 5.002 51.932 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) 0.13265 149.12044 53.20988 49.74123 2 C(13) -0.04064 -45.69143 -16.30384 -15.24102 3 C(13) -0.02467 -27.73629 -9.89700 -9.25183 4 C(13) 0.04867 54.71659 19.52424 18.25149 5 C(13) -0.03638 -40.89479 -14.59228 -13.64103 6 C(13) 0.06041 67.91642 24.23427 22.65448 7 H(1) -0.00019 -0.87098 -0.31079 -0.29053 8 H(1) 0.01673 74.80341 26.69171 24.95173 9 H(1) -0.00776 -34.70765 -12.38455 -11.57722 10 H(1) 0.00341 15.22722 5.43345 5.07925 11 H(1) -0.00660 -29.48258 -10.52012 -9.83433 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.101543 -0.141547 0.040004 2 Atom 0.080137 0.051703 -0.131840 3 Atom 0.015712 0.015479 -0.031191 4 Atom -0.208564 -0.215967 0.424531 5 Atom 0.053065 0.077981 -0.131046 6 Atom -0.124123 -0.258786 0.382909 7 Atom 0.008162 -0.030480 0.022318 8 Atom 0.000723 0.000130 -0.000853 9 Atom -0.023287 0.030693 -0.007406 10 Atom -0.001454 0.007117 -0.005663 11 Atom -0.018925 0.022351 -0.003425 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.201993 0.383101 -0.193516 2 Atom -0.069459 -0.083870 -0.085657 3 Atom 0.018045 0.032039 -0.019693 4 Atom 0.006221 -0.016956 -0.060346 5 Atom -0.009548 0.050566 0.024620 6 Atom -0.013016 -0.289488 0.016001 7 Atom 0.000173 -0.022958 -0.014866 8 Atom 0.003042 0.000704 -0.006979 9 Atom -0.019294 -0.008699 -0.007834 10 Atom 0.000494 -0.000007 0.001899 11 Atom 0.022728 0.000904 0.004048 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.3139 -42.129 -15.033 -14.053 -0.6565 0.0735 0.7508 1 C(13) Bbb -0.2518 -33.785 -12.055 -11.269 0.3226 0.9270 0.1913 Bcc 0.5657 75.913 27.088 25.322 0.6819 -0.3677 0.6323 Baa -0.2039 -27.356 -9.761 -9.125 0.3464 0.3814 0.8571 2 C(13) Bbb 0.0663 8.903 3.177 2.970 0.4803 0.7127 -0.5113 Bcc 0.1375 18.453 6.584 6.155 0.8058 -0.5887 -0.0637 Baa -0.0567 -7.607 -2.714 -2.537 -0.4500 0.3381 0.8266 3 C(13) Bbb 0.0206 2.770 0.988 0.924 -0.3176 0.8045 -0.5020 Bcc 0.0360 4.837 1.726 1.614 0.8346 0.4884 0.2546 Baa -0.2231 -29.940 -10.683 -9.987 -0.3114 0.9469 0.0801 4 C(13) Bbb -0.2075 -27.848 -9.937 -9.289 0.9499 0.3078 0.0549 Bcc 0.4306 57.788 20.620 19.276 -0.0273 -0.0931 0.9953 Baa -0.1471 -19.736 -7.042 -6.583 -0.2485 -0.1157 0.9617 5 C(13) Bbb 0.0654 8.779 3.132 2.928 0.9439 0.1938 0.2672 Bcc 0.0817 10.957 3.910 3.655 -0.2173 0.9742 0.0611 Baa -0.2629 -35.285 -12.591 -11.770 0.5288 0.8206 0.2167 6 C(13) Bbb -0.2518 -33.784 -12.055 -11.269 0.7415 -0.5709 0.3526 Bcc 0.5147 69.069 24.646 23.039 -0.4130 0.0258 0.9103 Baa -0.0353 -18.825 -6.717 -6.279 0.1575 0.9392 0.3052 7 H(1) Bbb -0.0061 -3.229 -1.152 -1.077 0.8123 -0.2990 0.5007 Bcc 0.0413 22.054 7.869 7.356 -0.5615 -0.1690 0.8100 Baa -0.0081 -4.339 -1.548 -1.447 -0.2866 0.6776 0.6773 8 H(1) Bbb 0.0010 0.527 0.188 0.176 0.9160 -0.0133 0.4009 Bcc 0.0071 3.813 1.360 1.272 0.2806 0.7353 -0.6169 Baa -0.0338 -18.055 -6.443 -6.023 0.8733 0.3070 0.3784 9 H(1) Bbb -0.0036 -1.908 -0.681 -0.636 -0.3941 -0.0118 0.9190 Bcc 0.0374 19.963 7.123 6.659 -0.2866 0.9516 -0.1107 Baa -0.0059 -3.170 -1.131 -1.057 0.0175 -0.1445 0.9893 10 H(1) Bbb -0.0015 -0.789 -0.282 -0.263 0.9983 -0.0518 -0.0252 Bcc 0.0074 3.959 1.413 1.321 0.0549 0.9881 0.1434 Baa -0.0290 -15.480 -5.524 -5.164 0.9131 -0.4065 0.0320 11 H(1) Bbb -0.0039 -2.057 -0.734 -0.686 -0.0744 -0.0889 0.9933 Bcc 0.0329 17.537 6.258 5.850 0.4010 0.9093 0.1114 --------------------------------------------------------------------------------- Full mass-weighted force constant matrix: Low frequencies --- -12.9442 -9.7426 -0.0005 0.0006 0.0007 12.8515 Low frequencies --- 236.1833 335.9226 518.4805 Diagonal vibrational polarizability: 10.2229531 2.3174122 5.2507130 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 236.1811 335.9219 518.4804 Red. masses -- 1.9336 3.2104 2.2961 Frc consts -- 0.0635 0.2134 0.3637 IR Inten -- 7.9387 0.4306 13.6872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 -0.08 0.21 0.17 0.13 0.02 -0.06 0.03 2 6 0.01 -0.07 0.19 -0.04 -0.10 0.00 0.02 0.03 0.04 3 6 -0.02 -0.02 0.06 -0.05 -0.05 -0.17 -0.04 0.08 0.07 4 6 0.01 -0.01 0.05 -0.10 -0.01 0.07 0.04 0.03 -0.18 5 6 0.04 0.02 -0.09 -0.09 0.00 0.11 -0.05 -0.06 0.20 6 6 0.06 -0.01 -0.06 0.05 -0.04 -0.15 0.05 -0.01 -0.10 7 1 -0.68 0.24 -0.44 0.13 0.42 0.12 -0.37 -0.07 -0.23 8 1 0.20 -0.16 -0.18 0.07 -0.19 -0.36 -0.14 0.06 0.11 9 1 0.17 0.00 -0.20 0.20 -0.03 -0.39 0.06 -0.04 -0.39 10 1 0.07 0.04 -0.17 -0.14 0.01 0.28 -0.10 -0.07 0.36 11 1 -0.01 0.00 0.07 -0.14 -0.02 0.33 0.16 0.02 -0.57 4 5 6 A A A Frequencies -- 599.4244 678.8949 725.8621 Red. masses -- 1.9861 1.5333 5.4665 Frc consts -- 0.4205 0.4164 1.6970 IR Inten -- 72.9627 30.7132 10.4988 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 0.03 0.02 0.07 -0.06 0.05 -0.03 -0.10 2 6 0.01 -0.07 -0.13 -0.01 -0.04 -0.07 0.26 0.21 0.19 3 6 -0.05 0.05 0.09 -0.04 0.01 0.06 -0.20 0.26 -0.06 4 6 -0.04 -0.01 0.00 -0.06 -0.05 0.04 -0.17 -0.09 0.06 5 6 -0.03 0.01 -0.06 0.02 -0.01 0.01 -0.08 -0.12 -0.09 6 6 -0.01 -0.04 0.06 0.03 -0.01 0.13 0.12 -0.21 -0.02 7 1 -0.53 0.22 -0.42 0.22 0.12 0.08 0.43 -0.01 0.15 8 1 -0.12 0.20 0.23 0.04 0.13 0.10 -0.06 0.13 -0.25 9 1 -0.12 0.00 0.53 0.24 -0.05 -0.60 -0.18 -0.24 0.36 10 1 -0.04 0.04 -0.01 0.12 0.12 -0.37 -0.07 0.14 -0.05 11 1 -0.03 -0.01 -0.03 0.01 -0.02 -0.52 0.12 -0.19 -0.04 7 8 9 A A A Frequencies -- 754.4848 772.3835 819.2513 Red. masses -- 1.7574 1.9432 4.3139 Frc consts -- 0.5894 0.6830 1.7059 IR Inten -- 10.3300 31.8825 7.3087 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.07 0.01 -0.08 0.10 0.07 -0.01 -0.09 2 6 0.00 0.08 -0.02 0.00 0.10 -0.01 0.07 -0.10 0.04 3 6 0.00 0.07 -0.09 0.07 -0.05 -0.13 0.15 -0.01 0.12 4 6 0.03 0.03 -0.03 -0.02 0.02 0.16 0.07 0.28 0.05 5 6 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 -0.31 0.05 -0.09 6 6 -0.04 -0.02 0.16 -0.02 0.02 -0.04 -0.11 -0.17 0.01 7 1 -0.34 -0.20 -0.20 -0.34 -0.02 -0.12 0.30 -0.28 0.00 8 1 -0.06 -0.05 -0.15 0.09 -0.07 -0.16 0.22 -0.31 -0.16 9 1 0.13 -0.07 -0.62 -0.17 0.00 0.13 0.18 -0.11 -0.14 10 1 0.00 -0.04 -0.11 0.10 0.02 -0.46 -0.34 -0.13 -0.02 11 1 0.04 -0.04 0.54 0.13 0.05 -0.68 0.26 0.23 -0.20 10 11 12 A A A Frequencies -- 882.3410 899.2441 962.7026 Red. masses -- 1.6627 1.4292 2.5784 Frc consts -- 0.7627 0.6809 1.4079 IR Inten -- 30.3719 4.8107 10.5719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 0.01 -0.02 0.01 0.01 0.02 0.01 2 6 -0.02 -0.03 0.06 0.00 0.01 0.00 0.13 0.18 -0.02 3 6 0.15 0.01 -0.10 -0.02 0.00 -0.02 0.15 -0.15 0.11 4 6 -0.06 0.02 0.02 -0.02 0.00 0.08 -0.14 -0.07 -0.09 5 6 -0.05 -0.01 -0.04 0.06 -0.03 -0.14 -0.01 0.03 -0.02 6 6 0.07 -0.05 0.00 -0.02 0.06 0.04 -0.06 -0.04 0.01 7 1 -0.08 0.17 0.03 -0.01 -0.02 0.00 -0.11 0.31 -0.02 8 1 -0.35 0.56 0.62 0.03 -0.06 -0.09 0.21 -0.18 0.06 9 1 0.22 -0.01 -0.05 0.05 0.06 -0.13 -0.35 -0.15 -0.28 10 1 -0.09 0.02 0.10 -0.21 -0.31 0.80 -0.06 0.27 0.21 11 1 -0.10 0.03 0.03 0.02 0.03 -0.38 -0.56 0.08 0.03 13 14 15 A A A Frequencies -- 1010.3973 1057.1950 1061.5861 Red. masses -- 1.3055 2.6900 1.7518 Frc consts -- 0.7853 1.7714 1.1632 IR Inten -- 6.4209 2.7998 11.6129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 -0.01 0.12 -0.07 -0.09 0.04 0.02 -0.05 2 6 0.02 0.02 -0.05 0.08 -0.08 0.14 0.06 -0.05 0.06 3 6 -0.04 -0.01 0.02 0.06 0.05 0.00 -0.08 -0.05 -0.06 4 6 0.05 0.06 0.01 -0.07 -0.05 -0.03 0.05 0.09 0.05 5 6 -0.01 -0.01 0.00 -0.05 -0.08 0.03 0.11 0.05 0.02 6 6 0.01 0.00 0.01 -0.12 0.24 -0.01 -0.10 -0.05 -0.01 7 1 0.01 0.92 0.22 0.15 0.13 -0.05 0.05 0.00 -0.05 8 1 -0.09 -0.11 -0.03 0.05 0.10 0.04 -0.49 0.06 0.25 9 1 0.06 0.01 -0.02 -0.10 0.25 -0.03 -0.67 -0.25 -0.29 10 1 -0.01 -0.16 -0.03 0.01 -0.67 -0.38 0.11 0.02 0.04 11 1 0.14 0.02 0.07 -0.33 0.04 0.07 -0.03 0.14 -0.04 16 17 18 A A A Frequencies -- 1098.9349 1118.4761 1263.8887 Red. masses -- 1.8916 1.8831 1.3160 Frc consts -- 1.3459 1.3879 1.2386 IR Inten -- 0.3178 1.1071 2.2156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 -0.02 -0.06 0.03 0.00 0.02 -0.02 2 6 0.04 0.11 -0.04 -0.10 -0.06 -0.02 -0.03 -0.01 -0.02 3 6 -0.09 -0.13 0.01 0.04 0.15 0.01 0.10 0.09 0.03 4 6 0.01 0.10 0.00 -0.04 0.09 0.00 -0.05 -0.01 0.02 5 6 0.00 -0.10 0.01 0.12 -0.02 0.02 0.03 -0.05 0.00 6 6 0.08 -0.03 0.02 0.02 -0.11 -0.02 0.01 0.01 -0.01 7 1 -0.05 -0.21 -0.08 0.02 0.03 0.08 0.01 -0.01 -0.02 8 1 -0.24 -0.08 0.12 0.40 0.10 -0.24 -0.69 -0.67 -0.10 9 1 0.29 0.04 0.14 -0.12 -0.16 0.04 0.07 0.03 0.06 10 1 0.03 -0.67 -0.19 0.13 -0.17 -0.02 0.05 0.13 -0.03 11 1 -0.36 0.25 0.03 -0.68 0.37 -0.07 -0.07 0.00 -0.03 19 20 21 A A A Frequencies -- 1299.9041 1390.2106 1465.4775 Red. masses -- 1.9446 2.0317 2.9298 Frc consts -- 1.9360 2.3135 3.7072 IR Inten -- 1.8156 6.2440 1.3693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 -0.04 0.01 0.03 -0.05 0.01 0.03 2 6 -0.05 -0.04 -0.03 0.04 0.00 -0.03 0.02 -0.03 -0.03 3 6 0.04 -0.02 0.03 0.05 0.04 0.01 -0.01 0.07 -0.02 4 6 -0.11 0.09 -0.03 -0.12 -0.06 -0.03 0.21 -0.19 0.04 5 6 -0.03 -0.08 -0.02 0.07 0.22 0.04 -0.18 0.15 -0.03 6 6 0.20 0.08 0.04 -0.04 -0.10 -0.01 0.15 0.02 0.04 7 1 0.00 -0.06 0.03 -0.06 -0.03 0.02 -0.04 -0.01 0.05 8 1 0.14 -0.05 -0.04 -0.05 -0.07 -0.01 -0.22 -0.13 -0.06 9 1 -0.77 -0.20 -0.11 0.09 -0.09 -0.01 -0.45 -0.16 -0.14 10 1 -0.03 -0.18 -0.06 0.05 -0.80 -0.08 -0.24 -0.28 -0.05 11 1 0.41 -0.13 0.14 0.39 -0.28 0.01 -0.58 0.12 -0.14 22 23 24 A A A Frequencies -- 1574.3917 3114.1168 3204.7879 Red. masses -- 7.8909 1.0864 1.0868 Frc consts -- 11.5239 6.2076 6.5764 IR Inten -- 7.4630 13.2397 5.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.32 0.14 0.25 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.50 -0.29 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.14 -0.04 -0.04 0.05 -0.06 0.00 0.00 0.00 4 6 -0.04 0.05 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 5 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.07 0.00 0.02 6 6 -0.12 0.08 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.38 -0.14 0.31 0.00 0.00 -0.01 0.04 0.01 -0.06 8 1 0.09 0.12 -0.14 0.41 -0.56 0.71 -0.01 0.02 -0.02 9 1 0.03 0.13 -0.08 0.00 0.00 0.00 0.04 -0.14 0.02 10 1 0.03 0.19 -0.02 0.00 0.00 0.00 -0.77 0.05 -0.21 11 1 -0.06 0.08 0.01 0.02 0.05 0.01 0.22 0.52 0.06 25 26 27 A A A Frequencies -- 3214.6268 3223.4398 3246.2426 Red. masses -- 1.1010 1.0960 1.0946 Frc consts -- 6.7038 6.7099 6.7963 IR Inten -- 15.6583 18.9514 8.3841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.07 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.07 -0.01 0.00 0.01 0.00 5 6 -0.01 0.00 0.00 -0.05 0.01 -0.01 0.02 0.00 0.01 6 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.02 -0.08 0.01 7 1 0.53 0.15 -0.82 -0.04 -0.01 0.06 0.02 0.01 -0.03 8 1 0.00 0.01 -0.01 -0.02 0.02 -0.03 0.00 0.00 0.01 9 1 0.00 -0.01 0.00 -0.06 0.21 -0.03 -0.25 0.92 -0.12 10 1 0.10 -0.01 0.03 0.51 -0.04 0.13 -0.23 0.01 -0.06 11 1 0.01 0.02 0.00 0.30 0.75 0.08 -0.04 -0.09 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 Molecular mass: 77.03913 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 234.89591 367.80518 546.26823 X 0.99977 -0.02130 -0.00301 Y 0.02120 0.99932 -0.03032 Z 0.00365 0.03025 0.99954 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.36873 0.23549 0.15856 Rotational constants (GHZ): 7.68315 4.90679 3.30376 Zero-point vibrational energy 218491.0 (Joules/Mol) 52.22061 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 339.81 483.32 745.98 862.44 976.78 (Kelvin) 1044.35 1085.53 1111.29 1178.72 1269.49 1293.81 1385.11 1453.73 1521.07 1527.38 1581.12 1609.24 1818.45 1870.27 2000.20 2108.49 2265.20 4480.51 4610.97 4625.13 4637.81 4670.61 Zero-point correction= 0.083219 (Hartree/Particle) Thermal correction to Energy= 0.088120 Thermal correction to Enthalpy= 0.089064 Thermal correction to Gibbs Free Energy= 0.054883 Sum of electronic and zero-point Energies= -231.379062 Sum of electronic and thermal Energies= -231.374161 Sum of electronic and thermal Enthalpies= -231.373217 Sum of electronic and thermal Free Energies= -231.407398 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.296 18.846 71.940 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.940 Rotational 0.889 2.981 25.360 Vibrational 53.519 12.884 6.263 Vibration 1 0.655 1.785 1.831 Vibration 2 0.717 1.604 1.231 Vibration 3 0.873 1.209 0.613 Vibration 4 0.957 1.033 0.451 Q Log10(Q) Ln(Q) Total Bot 0.569686D-25 -25.244364 -58.127297 Total V=0 0.108035D+14 13.033564 30.010891 Vib (Bot) 0.137812D-37 -37.860712 -87.177512 Vib (Bot) 1 0.831649D+00 -0.080060 -0.184345 Vib (Bot) 2 0.554181D+00 -0.256348 -0.590264 Vib (Bot) 3 0.311755D+00 -0.506187 -1.165539 Vib (Bot) 4 0.249253D+00 -0.603360 -1.389288 Vib (V=0) 0.261346D+01 0.417216 0.960676 Vib (V=0) 1 0.147038D+01 0.167430 0.385522 Vib (V=0) 2 0.124640D+01 0.095658 0.220261 Vib (V=0) 3 0.108923D+01 0.037119 0.085470 Vib (V=0) 4 0.105868D+01 0.024766 0.057026 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.265780D+08 7.424522 17.095594 Rotational 0.777671D+05 4.890796 11.261474 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048313 -0.000007954 -0.000018463 2 6 -0.000016445 0.000007390 0.000030917 3 6 0.000054708 0.000016126 0.000000870 4 6 -0.000011508 -0.000017052 0.000020244 5 6 0.000045947 0.000006154 -0.000002478 6 6 -0.000039497 -0.000006714 -0.000050584 7 1 0.000015295 0.000008646 -0.000005174 8 1 -0.000007827 -0.000009170 0.000011085 9 1 0.000015861 -0.000000596 0.000023416 10 1 -0.000006484 0.000002190 -0.000001743 11 1 -0.000001737 0.000000981 -0.000008090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054708 RMS 0.000021984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029486 RMS 0.000009184 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 --- 0.00312 0.00816 0.01018 0.01597 0.01920 Eigenvalues --- 0.02497 0.03344 0.03688 0.06581 0.06971 Eigenvalues --- 0.09432 0.10258 0.10879 0.11241 0.13566 Eigenvalues --- 0.17572 0.22269 0.27455 0.29144 0.34377 Eigenvalues --- 0.35675 0.36203 0.36425 0.37122 0.37241 Eigenvalues --- 0.44190 0.480771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 59.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025850 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52178 0.00001 0.00000 0.00003 0.00003 2.52180 R2 2.92899 0.00003 0.00000 0.00010 0.00010 2.92909 R3 2.05091 0.00000 0.00000 -0.00001 -0.00001 2.05090 R4 2.84670 0.00002 0.00000 0.00012 0.00012 2.84682 R5 2.69008 -0.00002 0.00000 -0.00005 -0.00005 2.69003 R6 2.79680 -0.00001 0.00000 -0.00003 -0.00003 2.79677 R7 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 R8 2.62928 -0.00002 0.00000 -0.00005 -0.00005 2.62923 R9 2.05123 0.00000 0.00000 0.00000 0.00000 2.05123 R10 2.68165 0.00002 0.00000 0.00008 0.00008 2.68173 R11 2.05256 0.00000 0.00000 0.00000 0.00000 2.05255 R12 2.04699 0.00000 0.00000 -0.00001 -0.00001 2.04698 A1 2.47494 0.00001 0.00000 0.00004 0.00004 2.47498 A2 2.49281 -0.00001 0.00000 -0.00026 -0.00026 2.49255 A3 2.41222 0.00000 0.00000 0.00007 0.00007 2.41229 A4 1.93381 -0.00001 0.00000 -0.00005 -0.00005 1.93376 A5 2.21460 0.00000 0.00000 0.00000 0.00000 2.21460 A6 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A7 1.77878 0.00001 0.00000 0.00000 0.00000 1.77879 A8 2.14745 -0.00001 0.00000 -0.00022 -0.00022 2.14722 A9 2.04969 0.00000 0.00000 0.00004 0.00004 2.04973 A10 1.90905 0.00000 0.00000 0.00002 0.00002 1.90908 A11 2.17753 0.00000 0.00000 0.00002 0.00002 2.17754 A12 2.17916 0.00000 0.00000 0.00003 0.00003 2.17919 A13 1.95006 0.00000 0.00000 -0.00002 -0.00002 1.95003 A14 2.17764 0.00001 0.00000 0.00011 0.00011 2.17775 A15 2.15183 -0.00001 0.00000 -0.00010 -0.00010 2.15173 A16 1.84394 0.00000 0.00000 0.00003 0.00003 1.84397 A17 2.21252 0.00001 0.00000 0.00028 0.00028 2.21281 A18 2.20235 -0.00002 0.00000 -0.00010 -0.00010 2.20225 D1 -0.82966 0.00001 0.00000 0.00031 0.00031 -0.82934 D2 1.15891 0.00000 0.00000 -0.00008 -0.00008 1.15882 D3 -1.84119 0.00000 0.00000 -0.00040 -0.00040 -1.84158 D4 -0.11849 0.00000 0.00000 -0.00009 -0.00009 -0.11858 D5 2.22639 0.00000 0.00000 -0.00024 -0.00024 2.22614 D6 -1.26467 0.00000 0.00000 0.00008 0.00008 -1.26459 D7 1.65166 0.00001 0.00000 0.00102 0.00102 1.65268 D8 0.07110 0.00000 0.00000 0.00005 0.00005 0.07115 D9 2.98743 0.00001 0.00000 0.00099 0.00099 2.98842 D10 1.00835 0.00000 0.00000 0.00007 0.00007 1.00842 D11 -2.32518 0.00000 0.00000 0.00048 0.00048 -2.32471 D12 0.12254 0.00000 0.00000 0.00010 0.00010 0.12264 D13 3.07220 0.00000 0.00000 0.00051 0.00051 3.07270 D14 -2.27752 0.00001 0.00000 0.00038 0.00038 -2.27713 D15 0.67214 0.00001 0.00000 0.00079 0.00079 0.67293 D16 -0.08952 0.00000 0.00000 -0.00007 -0.00007 -0.08959 D17 3.14156 0.00000 0.00000 0.00011 0.00011 -3.14151 D18 -3.03896 0.00000 0.00000 -0.00048 -0.00048 -3.03943 D19 0.19212 0.00000 0.00000 -0.00029 -0.00029 0.19183 D20 0.01095 0.00000 0.00000 0.00001 0.00001 0.01095 D21 -2.90710 -0.00001 0.00000 -0.00099 -0.00099 -2.90809 D22 3.06460 0.00000 0.00000 -0.00016 -0.00016 3.06444 D23 0.14656 -0.00001 0.00000 -0.00115 -0.00115 0.14540 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001008 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-4.353568D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3345 -DE/DX = 0.0 ! ! R2 R(1,3) 1.55 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5064 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4235 -DE/DX = 0.0 ! ! R6 R(3,4) 1.48 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0918 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0855 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4191 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0862 -DE/DX = 0.0 ! ! R12 R(6,9) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,7) 141.8035 -DE/DX = 0.0 ! ! A2 A(3,1,7) 142.8274 -DE/DX = 0.0 ! ! A3 A(1,2,6) 138.2099 -DE/DX = 0.0 ! ! A4 A(3,2,6) 110.7991 -DE/DX = 0.0 ! ! A5 A(1,3,4) 126.8874 -DE/DX = 0.0 ! ! A6 A(1,3,8) 115.2058 -DE/DX = 0.0 ! ! A7 A(2,3,4) 101.9168 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.0397 -DE/DX = 0.0 ! ! A9 A(4,3,8) 117.4389 -DE/DX = 0.0 ! ! A10 A(3,4,5) 109.3808 -DE/DX = 0.0 ! ! A11 A(3,4,11) 124.763 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.8564 -DE/DX = 0.0 ! ! A13 A(4,5,6) 111.7299 -DE/DX = 0.0 ! ! A14 A(4,5,10) 124.7697 -DE/DX = 0.0 ! ! A15 A(6,5,10) 123.2908 -DE/DX = 0.0 ! ! A16 A(2,6,5) 105.6501 -DE/DX = 0.0 ! ! A17 A(2,6,9) 126.7683 -DE/DX = 0.0 ! ! A18 A(5,6,9) 126.1856 -DE/DX = 0.0 ! ! D1 D(7,1,2,6) -47.5358 -DE/DX = 0.0 ! ! D2 D(7,1,3,4) 66.4005 -DE/DX = 0.0 ! ! D3 D(7,1,3,8) -105.4922 -DE/DX = 0.0 ! ! D4 D(6,2,3,4) -6.7888 -DE/DX = 0.0 ! ! D5 D(6,2,3,8) 127.5625 -DE/DX = 0.0 ! ! D6 D(1,2,6,5) -72.4604 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 94.633 -DE/DX = 0.0 ! ! D8 D(3,2,6,5) 4.0735 -DE/DX = 0.0 ! ! D9 D(3,2,6,9) 171.1669 -DE/DX = 0.0 ! ! D10 D(1,3,4,5) 57.7741 -DE/DX = 0.0 ! ! D11 D(1,3,4,11) -133.2232 -DE/DX = 0.0 ! ! D12 D(2,3,4,5) 7.0212 -DE/DX = 0.0 ! ! D13 D(2,3,4,11) 176.024 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -130.4922 -DE/DX = 0.0 ! ! D15 D(8,3,4,11) 38.5106 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) -5.1292 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -180.002 -DE/DX = 0.0 ! ! D18 D(11,4,5,6) -174.1193 -DE/DX = 0.0 ! ! D19 D(11,4,5,10) 11.0079 -DE/DX = 0.0 ! ! D20 D(4,5,6,2) 0.6271 -DE/DX = 0.0 ! ! D21 D(4,5,6,9) -166.5646 -DE/DX = 0.0 ! ! D22 D(10,5,6,2) 175.5888 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 13 10:44:09 2005.