Entering Gaussian System, Link 0=g03 Initial command: /home/gaussian/g03/l1.exe /disk2/scratch2/Gau-6884.inp -scrdir=/disk2/scratch2/ Entering Link 1 = /home/gaussian/g03/l1.exe PID= 6885. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.03, 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., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Linux-G03RevB.03 4-May-2003 14-Feb-2005 ********************************************* %chk=PC3.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; --------------------------------------------------- cyclohetatetraene 3 (Schreiner JOC, 1996, 61, 7030) --------------------------------------------------- Redundant internal coordinates taken from checkpoint file: PC3.chk Charge = 0 Multiplicity = 1 C,0,-1.0777904186,-0.7975229568,-0.4938017478 C,0,-1.0475697494,-0.9567551391,0.8259994404 C,0,0.2688741774,-0.7629879676,1.4186869232 C,0,-0.519572674,-0.2028692533,-1.5440032883 C,0,1.0857765269,0.2439115007,0.9806003832 C,0,0.1343000324,1.0613211894,-1.2339681448 C,0,0.8665186857,1.2007109636,-0.0861344726 H,0,-1.9270379505,-1.1366019474,1.4427569488 H,0,-0.4708214644,-0.637720683,-2.5413630874 H,0,0.5893253598,-1.362374308,2.2719699216 H,0,0.1186872921,1.8862761111,-1.9475859978 H,0,2.0019520875,0.4048458775,1.548685845 H,0,1.424675193,2.1307249287,0.0212618099 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3297 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3297 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.4567 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3686 calculate D2E/DX2 analytically ! ! R6 R(3,10) 1.0909 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4567 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0891 calculate D2E/DX2 analytically ! ! R9 R(5,7) 1.4496 calculate D2E/DX2 analytically ! ! R10 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.3686 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0909 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.09 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 145.8853 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 114.108 calculate D2E/DX2 analytically ! ! A3 A(1,2,8) 124.2972 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 121.4212 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 120.4678 calculate D2E/DX2 analytically ! ! A6 A(2,3,10) 120.7069 calculate D2E/DX2 analytically ! ! A7 A(5,3,10) 118.6379 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 114.108 calculate D2E/DX2 analytically ! ! A9 A(1,4,9) 124.2972 calculate D2E/DX2 analytically ! ! A10 A(6,4,9) 121.4212 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 129.1131 calculate D2E/DX2 analytically ! ! A12 A(3,5,12) 116.3283 calculate D2E/DX2 analytically ! ! A13 A(7,5,12) 114.4068 calculate D2E/DX2 analytically ! ! A14 A(4,6,7) 120.4678 calculate D2E/DX2 analytically ! ! A15 A(4,6,11) 120.7069 calculate D2E/DX2 analytically ! ! A16 A(7,6,11) 118.6379 calculate D2E/DX2 analytically ! ! A17 A(5,7,6) 129.1131 calculate D2E/DX2 analytically ! ! A18 A(5,7,13) 114.4068 calculate D2E/DX2 analytically ! ! A19 A(6,7,13) 116.3283 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -27.1074 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 148.1489 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,6) -27.1074 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,9) 148.1489 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,5) 40.3746 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,10) -144.6682 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,5) -135.0334 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,10) 39.9238 calculate D2E/DX2 analytically ! ! D9 D(2,3,5,7) -2.3907 calculate D2E/DX2 analytically ! ! D10 D(2,3,5,12) 172.8373 calculate D2E/DX2 analytically ! ! D11 D(10,3,5,7) -177.4509 calculate D2E/DX2 analytically ! ! D12 D(10,3,5,12) -2.2229 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 40.3746 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,11) -144.6682 calculate D2E/DX2 analytically ! ! D15 D(9,4,6,7) -135.0334 calculate D2E/DX2 analytically ! ! D16 D(9,4,6,11) 39.9238 calculate D2E/DX2 analytically ! ! D17 D(3,5,7,6) -29.5367 calculate D2E/DX2 analytically ! ! D18 D(3,5,7,13) 155.1599 calculate D2E/DX2 analytically ! ! D19 D(12,5,7,6) 155.1599 calculate D2E/DX2 analytically ! ! D20 D(12,5,7,13) -20.1436 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,5) -2.3907 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,13) 172.8373 calculate D2E/DX2 analytically ! ! D23 D(11,6,7,5) -177.4509 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,13) -2.2229 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 -1.077790 -0.797523 -0.493802 2 6 0 -1.047570 -0.956755 0.825999 3 6 0 0.268874 -0.762988 1.418687 4 6 0 -0.519573 -0.202869 -1.544003 5 6 0 1.085777 0.243912 0.980600 6 6 0 0.134300 1.061321 -1.233968 7 6 0 0.866519 1.200711 -0.086134 8 1 0 -1.927038 -1.136602 1.442757 9 1 0 -0.470821 -0.637721 -2.541363 10 1 0 0.589325 -1.362374 2.271970 11 1 0 0.118687 1.886276 -1.947586 12 1 0 2.001952 0.404846 1.548686 13 1 0 1.424675 2.130725 0.021262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329716 0.000000 3 C 2.339297 1.456657 0.000000 4 C 1.329716 2.542447 3.116555 0.000000 5 C 2.817706 2.452890 1.368611 3.024960 0.000000 6 C 2.339297 3.116555 3.222234 1.456657 2.545148 7 C 2.817706 3.024960 2.545148 2.452890 1.449642 8 H 2.141601 1.089128 2.227599 3.431261 3.346111 9 H 2.141601 3.431261 4.030489 1.089128 3.950253 10 H 3.278388 2.221437 1.090892 4.139536 2.119965 11 H 3.278388 4.139536 4.286368 2.221437 3.493837 12 H 3.886163 3.416989 2.093871 4.036351 1.089953 13 H 3.886163 4.036351 3.415003 3.416989 2.143653 6 7 8 9 10 6 C 0.000000 7 C 1.368611 0.000000 8 H 4.030489 3.950253 0.000000 9 H 2.227599 3.346111 4.271143 0.000000 10 H 4.286368 3.493837 2.659070 4.981687 0.000000 11 H 1.090892 2.119965 4.981687 2.659070 5.346016 12 H 3.415003 2.143653 4.221877 4.891835 2.375231 13 H 2.093871 1.089953 4.891835 4.221877 4.238542 11 12 13 11 H 0.000000 12 H 4.238542 0.000000 13 H 2.375231 2.375906 0.000000 Stoichiometry C7H6 Framework group C2[C2(C),X(C6H6)] Deg. of freedom 17 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 1.428816 2 6 0 0.000000 1.271224 1.038773 3 6 0 0.605846 1.492866 -0.267242 4 6 0 0.000000 -1.271224 1.038773 5 6 0 0.381531 0.616279 -1.294069 6 6 0 -0.605846 -1.492866 -0.267242 7 6 0 -0.381531 -0.616279 -1.294069 8 1 0 -0.474813 2.082119 1.589409 9 1 0 0.474813 -2.082119 1.589409 10 1 0 1.177959 2.399455 -0.469303 11 1 0 -1.177959 -2.399455 -0.469303 12 1 0 0.766188 0.907849 -2.271323 13 1 0 -0.766188 -0.907849 -2.271323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3637278 3.6065326 2.0998968 Standard basis: 6-31G(d) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 117 basis functions, 220 primitive gaussians, 117 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 252.3153465916 Hartrees. NAtoms= 13 NActive= 13 NUniq= 7 SFac= 4.70D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 117 RedAO= T NBF= 60 57 NBsUse= 117 1.00D-06 NBFU= 60 57 Initial guess read from the checkpoint file: PC3.chk Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) 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(RB+HF-LYP) = -270.242392654 A.U. after 1 cycles Convg = 0.7009D-08 -V/T = 2.0100 S**2 = 0.0000 Range of M.O.s used for correlation: 1 117 NBasis= 117 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 117 NOA= 24 NOB= 24 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou 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 Meth= 1. IRaf= 0 NMat= 24 IRICut= 24 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 24 degrees of freedom in the 1st order CPHF. 24 vectors were produced by pass 0. AX will form 24 AO Fock derivatives at one time. 24 vectors were produced by pass 1. 24 vectors were produced by pass 2. 24 vectors were produced by pass 3. 24 vectors were produced by pass 4. 24 vectors were produced by pass 5. 9 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 1.63D-15 Conv= 1.00D-12. Inverted reduced A of dimension 156 with in-core refinement. Isotropic polarizability for W= 0.000000 67.19 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.20423 -10.20423 -10.19948 -10.19911 -10.19530 Alpha occ. eigenvalues -- -10.19523 -10.18995 -0.84519 -0.77351 -0.75892 Alpha occ. eigenvalues -- -0.65985 -0.62487 -0.51773 -0.51761 -0.49267 Alpha occ. eigenvalues -- -0.45606 -0.42510 -0.41799 -0.38123 -0.36978 Alpha occ. eigenvalues -- -0.32441 -0.26359 -0.26006 -0.20595 Alpha virt. eigenvalues -- -0.03703 -0.02921 0.06812 0.09095 0.09964 Alpha virt. eigenvalues -- 0.14379 0.15163 0.17050 0.18387 0.18961 Alpha virt. eigenvalues -- 0.26154 0.29642 0.35137 0.36586 0.37942 Alpha virt. eigenvalues -- 0.44188 0.48305 0.50911 0.53426 0.54379 Alpha virt. eigenvalues -- 0.56919 0.57031 0.58441 0.59920 0.61759 Alpha virt. eigenvalues -- 0.62389 0.64760 0.67057 0.67409 0.68969 Alpha virt. eigenvalues -- 0.69661 0.72441 0.77796 0.82965 0.83718 Alpha virt. eigenvalues -- 0.84785 0.87002 0.88990 0.89907 0.91733 Alpha virt. eigenvalues -- 0.95131 0.96829 0.98998 1.01620 1.08281 Alpha virt. eigenvalues -- 1.09356 1.14143 1.16857 1.17753 1.28681 Alpha virt. eigenvalues -- 1.35218 1.47442 1.49097 1.51882 1.57425 Alpha virt. eigenvalues -- 1.60421 1.61221 1.69985 1.72759 1.78382 Alpha virt. eigenvalues -- 1.86449 1.89878 1.90205 1.92018 2.00975 Alpha virt. eigenvalues -- 2.01741 2.07606 2.11689 2.12792 2.18484 Alpha virt. eigenvalues -- 2.20386 2.24981 2.35941 2.40277 2.44695 Alpha virt. eigenvalues -- 2.50342 2.53572 2.54364 2.58030 2.59894 Alpha virt. eigenvalues -- 2.73171 2.84007 2.85317 2.97707 3.19702 Alpha virt. eigenvalues -- 3.20311 4.04934 4.15505 4.15719 4.24590 Alpha virt. eigenvalues -- 4.30066 4.53913 4.55198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831562 0.618346 -0.029939 0.618346 -0.020021 -0.029939 2 C 0.618346 5.011669 0.427423 -0.093514 -0.038064 -0.009260 3 C -0.029939 0.427423 4.918866 -0.009260 0.611639 -0.015458 4 C 0.618346 -0.093514 -0.009260 5.011669 -0.012665 0.427423 5 C -0.020021 -0.038064 0.611639 -0.012665 4.874291 -0.033619 6 C -0.029939 -0.009260 -0.015458 0.427423 -0.033619 4.918866 7 C -0.020021 -0.012665 -0.033619 -0.038064 0.459244 0.611639 8 H -0.029731 0.348465 -0.053763 0.004527 0.002987 -0.000053 9 H -0.029731 0.004527 -0.000053 0.348465 0.000324 -0.053763 10 H 0.006183 -0.050271 0.345626 0.000094 -0.041192 -0.000089 11 H 0.006183 0.000094 -0.000089 -0.050271 0.005314 0.345626 12 H 0.000844 0.006180 -0.045078 -0.000198 0.355379 0.005188 13 H 0.000844 -0.000198 0.005188 0.006180 -0.045505 -0.045078 7 8 9 10 11 12 1 C -0.020021 -0.029731 -0.029731 0.006183 0.006183 0.000844 2 C -0.012665 0.348465 0.004527 -0.050271 0.000094 0.006180 3 C -0.033619 -0.053763 -0.000053 0.345626 -0.000089 -0.045078 4 C -0.038064 0.004527 0.348465 0.000094 -0.050271 -0.000198 5 C 0.459244 0.002987 0.000324 -0.041192 0.005314 0.355379 6 C 0.611639 -0.000053 -0.053763 -0.000089 0.345626 0.005188 7 C 4.874291 0.000324 0.002987 0.005314 -0.041192 -0.045505 8 H 0.000324 0.582207 -0.000033 0.000017 0.000019 -0.000143 9 H 0.002987 -0.000033 0.582207 0.000019 0.000017 0.000015 10 H 0.005314 0.000017 0.000019 0.606966 0.000009 -0.006509 11 H -0.041192 0.000019 0.000017 0.000009 0.606966 -0.000123 12 H -0.045505 -0.000143 0.000015 -0.006509 -0.000123 0.601840 13 H 0.355379 0.000015 -0.000143 -0.000123 -0.006509 -0.006556 13 1 C 0.000844 2 C -0.000198 3 C 0.005188 4 C 0.006180 5 C -0.045505 6 C -0.045078 7 C 0.355379 8 H 0.000015 9 H -0.000143 10 H -0.000123 11 H -0.006509 12 H -0.006556 13 H 0.601840 Mulliken atomic charges: 1 1 C 0.077075 2 C -0.212730 3 C -0.121483 4 C -0.212730 5 C -0.118111 6 C -0.121483 7 C -0.118111 8 H 0.145161 9 H 0.145161 10 H 0.133956 11 H 0.133956 12 H 0.134668 13 H 0.134668 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.077075 2 C -0.067569 3 C 0.012474 4 C -0.067569 5 C 0.016557 6 C 0.012474 7 C 0.016557 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.202276 2 C 0.080428 3 C 0.003847 4 C 0.080428 5 C -0.000731 6 C 0.003847 7 C -0.000731 8 H 0.009137 9 H 0.009137 10 H -0.005746 11 H -0.005746 12 H 0.014203 13 H 0.014203 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.202276 2 C 0.089565 3 C -0.001899 4 C 0.089565 5 C 0.013472 6 C -0.001899 7 C 0.013472 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.3272 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.0967 Tot= 1.0967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9410 YY= -36.0051 ZZ= -39.5856 XY= 1.4195 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7638 YY= 3.1721 ZZ= -0.4084 XY= 1.4195 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -11.7768 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4775 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8539 XYZ= -4.8203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.3884 YYYY= -368.7497 ZZZZ= -344.8812 XXXY= -45.6595 XXXZ= 0.0000 YYYX= -37.6319 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -77.1682 XXZZ= -74.4895 YYZZ= -117.5100 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.3646 N-N= 2.523153465916D+02 E-N=-1.129966447374D+03 KE= 2.675627503586D+02 Symmetry A KE= 1.511928282825D+02 Symmetry B KE= 1.163699220760D+02 Exact polarizability: 36.569 13.114 88.008 0.000 0.000 77.008 Approx polarizability: 55.292 23.953 163.702 0.000 0.000 141.925 Full mass-weighted force constant matrix: Low frequencies --- -5.0142 -0.0007 -0.0002 0.0005 11.0861 13.7699 Low frequencies --- 298.2073 305.1683 383.2753 Diagonal vibrational polarizability: 4.3017132 3.8314071 6.0637813 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 B A B Frequencies -- 298.2068 305.1681 383.2752 Red. masses -- 2.8529 2.8263 2.7912 Frc consts -- 0.1495 0.1551 0.2416 IR Inten -- 2.3014 3.3760 2.8159 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.06 0.00 0.00 0.00 0.09 -0.14 0.06 0.00 2 6 0.00 0.06 0.02 0.20 0.00 0.06 0.10 0.11 0.14 3 6 0.18 -0.11 0.05 -0.06 0.04 -0.04 -0.09 -0.04 0.05 4 6 0.00 0.06 -0.02 -0.20 0.00 0.06 0.10 0.11 -0.14 5 6 -0.15 0.03 0.01 -0.13 0.08 -0.06 0.02 -0.11 0.07 6 6 0.18 -0.11 -0.05 0.06 -0.04 -0.04 -0.09 -0.04 -0.05 7 6 -0.15 0.03 -0.01 0.13 -0.08 -0.06 0.02 -0.11 -0.07 8 1 -0.01 0.13 -0.09 0.37 0.06 0.14 0.48 0.22 0.30 9 1 -0.01 0.13 0.09 -0.37 -0.06 0.14 0.48 0.22 -0.30 10 1 0.52 -0.31 0.10 -0.22 0.12 -0.13 -0.13 -0.03 -0.06 11 1 0.52 -0.31 -0.10 0.22 -0.12 -0.13 -0.13 -0.03 0.06 12 1 -0.13 0.01 0.01 -0.34 0.23 -0.10 0.10 -0.08 0.11 13 1 -0.13 0.01 -0.01 0.34 -0.23 -0.10 0.10 -0.08 -0.11 4 5 6 A B A Frequencies -- 417.6570 492.1184 600.2798 Red. masses -- 7.8072 3.6196 3.3628 Frc consts -- 0.8024 0.5165 0.7139 IR Inten -- 14.3543 0.8320 15.3334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.54 0.36 0.09 0.00 0.00 0.00 0.19 2 6 -0.13 -0.14 -0.03 -0.11 0.09 0.07 0.06 -0.02 -0.03 3 6 -0.01 -0.28 0.00 -0.05 -0.02 0.07 -0.12 0.10 -0.10 4 6 0.13 0.14 -0.03 -0.11 0.09 -0.07 -0.06 0.02 -0.03 5 6 -0.02 -0.03 -0.22 -0.04 -0.08 0.11 0.19 -0.11 0.04 6 6 0.01 0.28 0.00 -0.05 -0.02 -0.07 0.12 -0.10 -0.10 7 6 0.02 0.03 -0.22 -0.04 -0.08 -0.11 -0.19 0.11 0.04 8 1 -0.01 0.07 -0.23 -0.35 -0.05 0.06 0.24 0.04 0.04 9 1 0.01 -0.07 -0.23 -0.35 -0.05 -0.06 -0.24 -0.04 0.04 10 1 -0.02 -0.25 0.11 0.27 -0.22 0.05 -0.29 0.20 -0.16 11 1 0.02 0.25 0.11 0.27 -0.22 -0.05 0.29 -0.20 -0.16 12 1 -0.04 0.17 -0.16 0.26 -0.16 0.20 0.32 -0.29 0.04 13 1 0.04 -0.17 -0.16 0.26 -0.16 -0.20 -0.32 0.29 0.04 7 8 9 B A B Frequencies -- 696.7718 699.4723 801.2841 Red. masses -- 1.3150 4.1531 1.7884 Frc consts -- 0.3762 1.1972 0.6765 IR Inten -- 64.0205 19.9923 57.6891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.19 -0.10 -0.03 0.00 2 6 0.04 0.03 0.03 -0.04 -0.07 -0.20 0.11 -0.02 0.06 3 6 0.04 -0.02 0.04 0.19 0.14 0.00 -0.03 0.08 -0.06 4 6 0.04 0.03 -0.03 0.04 0.07 -0.20 0.11 -0.02 -0.06 5 6 0.01 -0.05 0.06 -0.05 0.06 0.14 -0.03 0.00 0.01 6 6 0.04 -0.02 -0.04 -0.19 -0.14 0.00 -0.03 0.08 0.06 7 6 0.01 -0.05 -0.06 0.05 -0.06 0.14 -0.03 0.00 -0.01 8 1 -0.37 -0.04 -0.22 0.00 0.01 -0.27 -0.44 -0.19 -0.15 9 1 -0.37 -0.04 0.22 0.00 -0.01 -0.27 -0.44 -0.19 0.15 10 1 -0.32 0.17 -0.14 -0.14 0.32 -0.06 0.21 -0.08 -0.07 11 1 -0.32 0.17 0.14 0.14 -0.32 -0.06 0.21 -0.08 0.07 12 1 -0.32 0.22 0.01 -0.39 0.03 0.00 0.29 -0.26 0.06 13 1 -0.32 0.22 -0.01 0.39 -0.03 0.00 0.29 -0.26 -0.06 10 11 12 A A B Frequencies -- 828.4283 857.6682 898.3172 Red. masses -- 1.4884 1.7399 3.6108 Frc consts -- 0.6018 0.7541 1.7168 IR Inten -- 0.2328 0.0271 3.6406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.09 -0.03 -0.03 0.00 2 6 -0.07 0.02 -0.08 -0.04 0.02 0.01 0.01 -0.06 -0.17 3 6 -0.04 -0.04 0.04 0.00 0.12 -0.03 0.08 0.11 0.03 4 6 0.07 -0.02 -0.08 0.04 -0.02 0.01 0.01 -0.06 0.17 5 6 -0.03 -0.04 0.04 -0.04 0.09 -0.05 -0.11 -0.04 0.22 6 6 0.04 0.04 0.04 0.00 -0.12 -0.03 0.08 0.11 -0.03 7 6 0.03 0.04 0.04 0.04 -0.09 -0.05 -0.11 -0.04 -0.22 8 1 0.60 0.18 0.26 0.15 0.03 0.16 0.32 -0.01 0.02 9 1 -0.60 -0.18 0.26 -0.15 -0.03 0.16 0.32 -0.01 -0.02 10 1 0.00 -0.07 0.03 0.50 -0.15 0.15 -0.14 0.21 -0.12 11 1 0.00 0.07 0.03 -0.50 0.15 0.15 -0.14 0.21 0.12 12 1 -0.08 0.01 0.04 0.33 -0.15 0.02 0.25 -0.18 0.32 13 1 0.08 -0.01 0.04 -0.33 0.15 0.02 0.25 -0.18 -0.32 13 14 15 A B A Frequencies -- 941.7758 973.3635 992.8455 Red. masses -- 2.4099 1.5752 1.3824 Frc consts -- 1.2593 0.8793 0.8029 IR Inten -- 3.7002 2.2680 4.2444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.02 0.02 0.00 0.00 0.00 -0.03 2 6 -0.06 0.02 0.04 0.03 0.02 -0.01 0.03 -0.04 -0.03 3 6 0.09 0.05 0.07 0.01 -0.10 0.05 0.02 -0.05 0.04 4 6 0.06 -0.02 0.04 0.03 0.02 0.01 -0.03 0.04 -0.03 5 6 0.15 0.07 -0.12 -0.05 0.07 -0.06 -0.07 0.06 -0.01 6 6 -0.09 -0.05 0.07 0.01 -0.10 -0.05 -0.02 0.05 0.04 7 6 -0.15 -0.07 -0.12 -0.05 0.07 0.06 0.07 -0.06 -0.01 8 1 0.17 0.03 0.23 -0.06 0.07 -0.16 0.05 -0.03 -0.03 9 1 -0.17 -0.03 0.23 -0.06 0.07 0.16 -0.05 0.03 -0.03 10 1 -0.29 0.33 0.22 -0.41 0.15 0.02 -0.34 0.18 0.03 11 1 0.29 -0.33 0.22 -0.41 0.15 -0.02 0.34 -0.18 0.03 12 1 -0.03 0.31 -0.13 0.45 -0.22 0.05 0.51 -0.24 0.13 13 1 0.03 -0.31 -0.13 0.45 -0.22 -0.05 -0.51 0.24 0.13 16 17 18 A B A Frequencies -- 1045.4992 1051.6252 1139.9403 Red. masses -- 2.4051 2.0843 1.3928 Frc consts -- 1.5490 1.3581 1.0664 IR Inten -- 0.0458 1.2167 2.6609 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.04 0.00 0.00 0.00 -0.02 2 6 -0.09 0.17 0.09 0.09 -0.01 -0.10 -0.03 -0.10 0.03 3 6 0.10 -0.01 -0.06 -0.14 -0.06 0.04 0.04 0.00 -0.04 4 6 0.09 -0.17 0.09 0.09 -0.01 0.10 0.03 0.10 0.03 5 6 -0.06 -0.04 -0.02 0.03 0.03 0.05 -0.02 -0.03 0.00 6 6 -0.10 0.01 -0.06 -0.14 -0.06 -0.04 -0.04 0.00 -0.04 7 6 0.06 0.04 -0.02 0.03 0.03 -0.05 0.02 0.03 0.00 8 1 0.00 0.25 0.06 0.03 0.14 -0.40 -0.01 -0.42 0.49 9 1 0.00 -0.25 0.06 0.03 0.14 0.40 0.01 0.42 0.49 10 1 -0.21 0.09 -0.51 0.19 -0.22 0.26 -0.02 0.01 -0.16 11 1 0.21 -0.09 -0.51 0.19 -0.22 -0.26 0.02 -0.01 -0.16 12 1 0.04 -0.24 -0.04 0.02 0.32 0.14 -0.10 -0.16 -0.07 13 1 -0.04 0.24 -0.04 0.02 0.32 -0.14 0.10 0.16 -0.07 19 20 21 B A B Frequencies -- 1227.1877 1252.1431 1328.2581 Red. masses -- 1.1432 1.0639 1.3094 Frc consts -- 1.0143 0.9828 1.3611 IR Inten -- 1.8976 0.1481 3.4085 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.02 -0.03 0.07 0.00 2 6 0.01 0.00 0.00 0.00 0.00 -0.02 0.04 0.04 -0.08 3 6 0.01 0.04 0.04 0.00 -0.01 0.00 -0.01 -0.03 0.01 4 6 0.01 0.00 0.00 0.00 0.00 -0.02 0.04 0.04 0.08 5 6 -0.01 -0.05 -0.02 0.02 0.03 0.02 -0.01 -0.01 -0.02 6 6 0.01 0.04 -0.04 0.00 0.01 0.00 -0.01 -0.03 -0.01 7 6 -0.01 -0.05 0.02 -0.02 -0.03 0.02 -0.01 -0.01 0.02 8 1 0.01 0.08 -0.12 -0.02 -0.09 0.08 -0.15 -0.44 0.46 9 1 0.01 0.08 0.12 0.02 0.09 0.08 -0.15 -0.44 -0.46 10 1 -0.02 0.17 0.54 0.03 -0.11 -0.39 -0.03 0.03 0.22 11 1 -0.02 0.17 -0.54 -0.03 0.11 -0.39 -0.03 0.03 -0.22 12 1 -0.17 -0.31 -0.16 0.22 0.47 0.23 0.02 0.10 0.03 13 1 -0.17 -0.31 0.16 -0.22 -0.47 0.23 0.02 0.10 -0.03 22 23 24 A B A Frequencies -- 1406.8730 1427.9421 1475.5749 Red. masses -- 2.7662 1.4967 1.7094 Frc consts -- 3.2259 1.7980 2.1929 IR Inten -- 10.7077 13.5444 2.8398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.01 0.00 0.00 0.00 -0.01 2 6 0.07 0.18 -0.13 0.02 0.01 -0.05 0.01 -0.02 -0.03 3 6 -0.01 0.01 0.10 -0.04 0.00 0.12 -0.04 0.02 0.14 4 6 -0.07 -0.18 -0.13 0.02 0.01 0.05 -0.01 0.02 -0.03 5 6 -0.04 -0.08 -0.06 0.04 0.05 0.01 0.05 0.07 -0.04 6 6 0.01 -0.01 0.10 -0.04 0.00 -0.12 0.04 -0.02 0.14 7 6 0.04 0.08 -0.06 0.04 0.05 -0.01 -0.05 -0.07 -0.04 8 1 -0.32 -0.38 0.37 -0.01 -0.09 0.05 0.00 0.00 -0.08 9 1 0.32 0.38 0.37 -0.01 -0.09 -0.05 0.00 0.00 -0.08 10 1 -0.01 0.03 0.17 0.06 -0.17 -0.35 0.07 -0.18 -0.48 11 1 0.01 -0.03 0.17 0.06 -0.17 0.35 -0.07 0.18 -0.48 12 1 0.03 0.00 -0.01 -0.25 -0.44 -0.24 -0.15 -0.33 -0.25 13 1 -0.03 0.00 -0.01 -0.25 -0.44 0.24 0.15 0.33 -0.25 25 26 27 A B B Frequencies -- 1582.9690 1635.7738 1902.0451 Red. masses -- 5.3972 4.3566 9.6757 Frc consts -- 7.9683 6.8682 20.6240 IR Inten -- 1.0730 1.0576 7.6952 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.06 0.00 -0.01 0.70 0.00 2 6 0.01 0.13 -0.05 -0.01 -0.02 0.05 -0.01 -0.36 0.11 3 6 -0.04 -0.18 -0.16 -0.01 -0.14 -0.22 0.01 0.04 0.04 4 6 -0.01 -0.13 -0.05 -0.01 -0.02 -0.05 -0.01 -0.36 -0.11 5 6 0.13 0.28 0.15 0.06 0.16 0.22 -0.01 -0.02 -0.03 6 6 0.04 0.18 -0.16 -0.01 -0.14 0.22 0.01 0.04 -0.04 7 6 -0.13 -0.28 0.15 0.06 0.16 -0.22 -0.01 -0.02 0.03 8 1 -0.09 -0.17 0.31 -0.02 -0.05 0.09 0.19 -0.15 -0.11 9 1 0.09 0.17 0.31 -0.02 -0.05 -0.09 0.19 -0.15 0.11 10 1 -0.10 -0.10 0.20 -0.16 0.02 0.24 -0.02 0.02 -0.18 11 1 0.10 0.10 0.20 -0.16 0.02 -0.24 -0.02 0.02 0.18 12 1 -0.21 -0.22 -0.11 -0.27 -0.42 -0.06 0.05 0.02 0.00 13 1 0.21 0.22 -0.11 -0.27 -0.42 0.06 0.05 0.02 0.00 28 29 30 B A B Frequencies -- 3136.4515 3140.8025 3154.7578 Red. masses -- 1.0830 1.0849 1.0894 Frc consts -- 6.2769 6.3053 6.3880 IR Inten -- 14.2476 0.9789 24.0528 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 0.01 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 3 6 -0.02 -0.04 0.01 -0.03 -0.04 0.01 0.02 0.03 0.00 4 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 5 6 0.01 0.01 -0.03 0.01 0.01 -0.02 0.01 0.01 -0.04 6 6 -0.02 -0.04 -0.01 0.03 0.04 0.01 0.02 0.03 0.00 7 6 0.01 0.01 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.04 8 1 0.04 -0.07 -0.05 0.07 -0.12 -0.08 -0.16 0.28 0.19 9 1 0.04 -0.07 0.05 -0.07 0.12 -0.08 -0.16 0.28 -0.19 10 1 0.28 0.44 -0.10 0.33 0.52 -0.12 -0.18 -0.29 0.06 11 1 0.28 0.44 0.10 -0.33 -0.52 -0.12 -0.18 -0.29 -0.06 12 1 -0.16 -0.12 0.40 -0.10 -0.08 0.25 -0.17 -0.13 0.44 13 1 -0.16 -0.12 -0.40 0.10 0.08 0.25 -0.17 -0.13 -0.44 31 32 33 A B A Frequencies -- 3159.5583 3161.4045 3170.3076 Red. masses -- 1.0895 1.0925 1.0939 Frc consts -- 6.4081 6.4330 6.4776 IR Inten -- 33.3413 77.8740 17.5956 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 0.02 -0.04 -0.03 -0.02 0.04 0.03 0.01 -0.01 -0.01 3 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 4 6 -0.02 0.04 -0.03 -0.02 0.04 -0.03 -0.01 0.01 -0.01 5 6 0.01 0.01 -0.02 0.01 0.00 -0.02 -0.02 -0.01 0.05 6 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.02 0.00 7 6 -0.01 -0.01 -0.02 0.01 0.00 0.02 0.02 0.01 0.05 8 1 -0.29 0.49 0.33 0.26 -0.44 -0.30 -0.08 0.14 0.10 9 1 0.29 -0.49 0.33 0.26 -0.44 0.30 0.08 -0.14 0.10 10 1 0.03 0.05 -0.01 -0.16 -0.25 0.06 0.16 0.26 -0.06 11 1 -0.03 -0.05 -0.01 -0.16 -0.25 -0.06 -0.16 -0.26 -0.06 12 1 -0.09 -0.07 0.22 -0.08 -0.06 0.21 0.21 0.16 -0.54 13 1 0.09 0.07 0.22 -0.08 -0.06 -0.21 -0.21 -0.16 -0.54 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Molecular mass: 90.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 413.57786 500.40895 859.44281 X 0.26998 0.00000 0.96287 Y 0.96287 0.00000 -0.26998 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.20943 0.17309 0.10078 Rotational constants (GHZ): 4.36373 3.60653 2.09990 Zero-point vibrational energy 272663.3 (Joules/Mol) 65.16809 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 429.05 439.07 551.45 600.91 708.05 (Kelvin) 863.67 1002.50 1006.38 1152.87 1191.92 1233.99 1292.48 1355.00 1400.45 1428.48 1504.24 1513.05 1640.12 1765.65 1801.55 1911.06 2024.17 2054.49 2123.02 2277.54 2353.51 2736.62 4512.65 4518.91 4538.99 4545.89 4548.55 4561.36 Zero-point correction= 0.103852 (Hartree/Particle) Thermal correction to Energy= 0.109294 Thermal correction to Enthalpy= 0.110238 Thermal correction to Gibbs Free Energy= 0.075757 Sum of electronic and zero-point Energies= -270.138541 Sum of electronic and thermal Energies= -270.133098 Sum of electronic and thermal Enthalpies= -270.132154 Sum of electronic and thermal Free Energies= -270.166636 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.583 21.557 72.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.406 Rotational 0.889 2.981 25.301 Vibrational 66.806 15.596 7.866 Vibration 1 0.691 1.677 1.427 Vibration 2 0.696 1.664 1.388 Vibration 3 0.752 1.506 1.026 Vibration 4 0.781 1.432 0.900 Vibration 5 0.848 1.268 0.678 Vibration 6 0.958 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.142646D-34 -34.845742 -80.235285 Total V=0 0.837044D+13 12.922748 29.755728 Vib (Bot) 0.562644D-47 -47.249766 -108.796608 Vib (Bot) 1 0.638377D+00 -0.194923 -0.448827 Vib (Bot) 2 0.621362D+00 -0.206655 -0.475841 Vib (Bot) 3 0.470655D+00 -0.327297 -0.753629 Vib (Bot) 4 0.421167D+00 -0.375546 -0.864726 Vib (Bot) 5 0.336300D+00 -0.473274 -1.089753 Vib (Bot) 6 0.248679D+00 -0.604361 -1.391594 Vib (V=0) 0.330159D+01 0.518724 1.194405 Vib (V=0) 1 0.131088D+01 0.117563 0.270698 Vib (V=0) 2 0.129755D+01 0.113125 0.260480 Vib (V=0) 3 0.118667D+01 0.074330 0.171152 Vib (V=0) 4 0.115374D+01 0.062110 0.143013 Vib (V=0) 5 0.110258D+01 0.042408 0.097649 Vib (V=0) 6 0.105843D+01 0.024661 0.056784 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.335860D+08 7.526159 17.329621 Rotational 0.754859D+05 4.877866 11.231702 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000198253 -0.000146700 -0.000090832 2 6 0.000168378 0.000006420 0.000123662 3 6 -0.000013997 0.000123103 -0.000094950 4 6 0.000093121 0.000187079 -0.000003853 5 6 0.000004098 -0.000274222 0.000214355 6 6 0.000052225 -0.000094815 0.000112465 7 6 -0.000118590 0.000189503 -0.000266810 8 1 -0.000032754 -0.000000971 -0.000006572 9 1 -0.000008764 -0.000029751 -0.000012450 10 1 -0.000011454 -0.000015124 0.000049247 11 1 0.000011361 0.000015055 -0.000049290 12 1 0.000031315 0.000033854 -0.000018251 13 1 0.000023314 0.000006568 0.000043280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274222 RMS 0.000108631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218813 RMS 0.000052706 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 --- 0.00627 0.01217 0.01419 0.01707 0.02173 Eigenvalues --- 0.02377 0.02645 0.02954 0.03038 0.04666 Eigenvalues --- 0.09576 0.11128 0.11201 0.12103 0.12106 Eigenvalues --- 0.12851 0.13231 0.16952 0.17585 0.17974 Eigenvalues --- 0.30333 0.32023 0.34345 0.35128 0.35275 Eigenvalues --- 0.35300 0.35395 0.35435 0.36261 0.49920 Eigenvalues --- 0.50773 0.58177 0.599911000.000001000.00000 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 --- 1000.00000 Angle between quadratic step and forces= 48.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051411 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51280 0.00012 0.00000 0.00040 0.00040 2.51320 R2 2.51280 0.00012 0.00000 0.00040 0.00040 2.51320 R3 2.75268 -0.00003 0.00000 -0.00029 -0.00029 2.75239 R4 2.05815 0.00002 0.00000 0.00010 0.00010 2.05825 R5 2.58630 -0.00009 0.00000 -0.00026 -0.00026 2.58604 R6 2.06149 0.00004 0.00000 0.00014 0.00014 2.06162 R7 2.75268 -0.00003 0.00000 -0.00029 -0.00029 2.75239 R8 2.05815 0.00002 0.00000 0.00010 0.00010 2.05825 R9 2.73943 0.00022 0.00000 0.00073 0.00073 2.74016 R10 2.05971 0.00002 0.00000 0.00004 0.00004 2.05975 R11 2.58630 -0.00009 0.00000 -0.00026 -0.00026 2.58604 R12 2.06149 0.00004 0.00000 0.00014 0.00014 2.06162 R13 2.05971 0.00002 0.00000 0.00004 0.00004 2.05975 A1 2.54618 -0.00015 0.00000 -0.00167 -0.00167 2.54451 A2 1.99156 0.00007 0.00000 0.00095 0.00095 1.99251 A3 2.16940 -0.00006 0.00000 -0.00067 -0.00067 2.16873 A4 2.11920 -0.00001 0.00000 -0.00025 -0.00025 2.11895 A5 2.10256 0.00004 0.00000 0.00025 0.00025 2.10281 A6 2.10673 -0.00004 0.00000 -0.00032 -0.00032 2.10641 A7 2.07062 -0.00001 0.00000 0.00004 0.00004 2.07067 A8 1.99156 0.00007 0.00000 0.00095 0.00095 1.99251 A9 2.16940 -0.00006 0.00000 -0.00067 -0.00067 2.16873 A10 2.11920 -0.00001 0.00000 -0.00025 -0.00025 2.11895 A11 2.25345 -0.00002 0.00000 -0.00020 -0.00020 2.25325 A12 2.03031 0.00005 0.00000 0.00056 0.00056 2.03087 A13 1.99678 -0.00004 0.00000 -0.00038 -0.00038 1.99639 A14 2.10256 0.00004 0.00000 0.00025 0.00025 2.10281 A15 2.10673 -0.00004 0.00000 -0.00032 -0.00032 2.10641 A16 2.07062 -0.00001 0.00000 0.00004 0.00004 2.07067 A17 2.25345 -0.00002 0.00000 -0.00020 -0.00020 2.25325 A18 1.99678 -0.00004 0.00000 -0.00038 -0.00038 1.99639 A19 2.03031 0.00005 0.00000 0.00056 0.00056 2.03087 D1 -0.47311 0.00001 0.00000 0.00010 0.00010 -0.47301 D2 2.58569 0.00000 0.00000 0.00059 0.00059 2.58628 D3 -0.47311 0.00001 0.00000 0.00010 0.00010 -0.47301 D4 2.58569 0.00000 0.00000 0.00059 0.00059 2.58628 D5 0.70467 -0.00001 0.00000 -0.00013 -0.00013 0.70454 D6 -2.52494 -0.00001 0.00000 -0.00054 -0.00054 -2.52548 D7 -2.35678 0.00000 0.00000 -0.00058 -0.00058 -2.35735 D8 0.69680 0.00000 0.00000 -0.00099 -0.00099 0.69581 D9 -0.04173 0.00001 0.00000 0.00048 0.00048 -0.04125 D10 3.01658 0.00001 0.00000 0.00011 0.00011 3.01669 D11 -3.09710 0.00002 0.00000 0.00090 0.00090 -3.09620 D12 -0.03880 0.00001 0.00000 0.00053 0.00053 -0.03826 D13 0.70467 -0.00001 0.00000 -0.00013 -0.00013 0.70454 D14 -2.52494 -0.00001 0.00000 -0.00054 -0.00054 -2.52548 D15 -2.35678 0.00000 0.00000 -0.00058 -0.00058 -2.35735 D16 0.69680 0.00000 0.00000 -0.00099 -0.00099 0.69581 D17 -0.51551 -0.00001 0.00000 -0.00031 -0.00031 -0.51583 D18 2.70805 0.00000 0.00000 0.00002 0.00002 2.70807 D19 2.70805 0.00000 0.00000 0.00002 0.00002 2.70807 D20 -0.35157 0.00000 0.00000 0.00034 0.00034 -0.35123 D21 -0.04173 0.00001 0.00000 0.00048 0.00048 -0.04125 D22 3.01658 0.00001 0.00000 0.00011 0.00011 3.01669 D23 -3.09710 0.00002 0.00000 0.00090 0.00090 -3.09620 D24 -0.03880 0.00001 0.00000 0.00053 0.00053 -0.03826 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001494 0.001800 YES RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-5.110301D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3297 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.3297 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.4567 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0891 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3686 -DE/DX = -0.0001 ! ! R6 R(3,10) 1.0909 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4567 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0891 -DE/DX = 0.0 ! ! R9 R(5,7) 1.4496 -DE/DX = 0.0002 ! ! R10 R(5,12) 1.09 -DE/DX = 0.0 ! ! R11 R(6,7) 1.3686 -DE/DX = -0.0001 ! ! R12 R(6,11) 1.0909 -DE/DX = 0.0 ! ! R13 R(7,13) 1.09 -DE/DX = 0.0 ! ! A1 A(2,1,4) 145.8853 -DE/DX = -0.0002 ! ! A2 A(1,2,3) 114.108 -DE/DX = 0.0001 ! ! A3 A(1,2,8) 124.2972 -DE/DX = -0.0001 ! ! A4 A(3,2,8) 121.4212 -DE/DX = 0.0 ! ! A5 A(2,3,5) 120.4678 -DE/DX = 0.0 ! ! A6 A(2,3,10) 120.7069 -DE/DX = 0.0 ! ! A7 A(5,3,10) 118.6379 -DE/DX = 0.0 ! ! A8 A(1,4,6) 114.108 -DE/DX = 0.0001 ! ! A9 A(1,4,9) 124.2972 -DE/DX = -0.0001 ! ! A10 A(6,4,9) 121.4212 -DE/DX = 0.0 ! ! A11 A(3,5,7) 129.1131 -DE/DX = 0.0 ! ! A12 A(3,5,12) 116.3283 -DE/DX = 0.0001 ! ! A13 A(7,5,12) 114.4068 -DE/DX = 0.0 ! ! A14 A(4,6,7) 120.4678 -DE/DX = 0.0 ! ! A15 A(4,6,11) 120.7069 -DE/DX = 0.0 ! ! A16 A(7,6,11) 118.6379 -DE/DX = 0.0 ! ! A17 A(5,7,6) 129.1131 -DE/DX = 0.0 ! ! A18 A(5,7,13) 114.4068 -DE/DX = 0.0 ! ! A19 A(6,7,13) 116.3283 -DE/DX = 0.0001 ! ! D1 D(4,1,2,3) -27.1074 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 148.1489 -DE/DX = 0.0 ! ! D3 D(2,1,4,6) -27.1074 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) 148.1489 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) 40.3746 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) -144.6682 -DE/DX = 0.0 ! ! D7 D(8,2,3,5) -135.0334 -DE/DX = 0.0 ! ! D8 D(8,2,3,10) 39.9238 -DE/DX = 0.0 ! ! D9 D(2,3,5,7) -2.3907 -DE/DX = 0.0 ! ! D10 D(2,3,5,12) 172.8373 -DE/DX = 0.0 ! ! D11 D(10,3,5,7) -177.4509 -DE/DX = 0.0 ! ! D12 D(10,3,5,12) -2.2229 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 40.3746 -DE/DX = 0.0 ! ! D14 D(1,4,6,11) -144.6682 -DE/DX = 0.0 ! ! D15 D(9,4,6,7) -135.0334 -DE/DX = 0.0 ! ! D16 D(9,4,6,11) 39.9238 -DE/DX = 0.0 ! ! D17 D(3,5,7,6) -29.5367 -DE/DX = 0.0 ! ! D18 D(3,5,7,13) 155.1599 -DE/DX = 0.0 ! ! D19 D(12,5,7,6) 155.1599 -DE/DX = 0.0 ! ! D20 D(12,5,7,13) -20.1436 -DE/DX = 0.0 ! ! D21 D(4,6,7,5) -2.3907 -DE/DX = 0.0 ! ! D22 D(4,6,7,13) 172.8373 -DE/DX = 0.0 ! ! D23 D(11,6,7,5) -177.4509 -DE/DX = 0.0 ! ! 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-0.00003385,0.00001825,-0.00002331,-0.00000657,-0.00004328\\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 8 minutes 34.6 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 18:25:44 2005.