Entering Link 1 = C:\G03W\l1.exe PID= 764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %mem=250MB %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\BUTADIENEOPT_321Gfreq.ch k --------------------------------- # freq hf/3-21g geom=connectivity --------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- butadieneOpt_321GFreq --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.73925 0.55984 0. H 1.18921 1.53614 -0.00001 C -0.73925 0.55984 0. H -1.18921 1.53614 0.00001 C -1.52722 -0.49908 0. H -2.59514 -0.39774 0. H -1.14785 -1.50299 -0.00002 C 1.52722 -0.49908 0. H 1.14785 -1.50299 0.00002 H 2.59514 -0.39774 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739251 0.559839 -0.000003 2 1 0 1.189213 1.536141 -0.000014 3 6 0 -0.739251 0.559839 0.000003 4 1 0 -1.189213 1.536141 0.000014 5 6 0 -1.527222 -0.499075 -0.000003 6 1 0 -2.595138 -0.397736 0.000004 7 1 0 -1.147851 -1.502985 -0.000015 8 6 0 1.527222 -0.499075 0.000003 9 1 0 1.147851 -1.502985 0.000015 10 1 0 2.595138 -0.397736 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075003 0.000000 3 C 1.478502 2.161513 0.000000 4 H 2.161513 2.378426 1.075003 0.000000 5 C 2.501639 3.394278 1.319923 2.063093 0.000000 6 H 3.469164 4.249846 2.088365 2.390921 1.072713 7 H 2.795782 3.833817 2.102902 3.039407 1.073200 8 C 1.319923 2.063093 2.501639 3.394278 3.054444 9 H 2.102902 3.039407 2.795782 3.833817 2.857245 10 H 2.088365 2.390921 3.469164 4.249846 4.123605 6 7 8 9 10 6 H 0.000000 7 H 1.821048 0.000000 8 C 4.123605 2.857245 0.000000 9 H 3.902761 2.295702 1.073200 0.000000 10 H 5.190276 3.902761 1.072713 1.821048 0.000000 Stoichiometry C4H6 Framework group C2[X(C4H6)] Deg. of freedom 13 Full point group C2 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 0.000003 -0.739251 0.559839 2 1 0 0.000014 -1.189213 1.536141 3 6 0 -0.000003 0.739251 0.559839 4 1 0 -0.000014 1.189213 1.536141 5 6 0 0.000003 1.527222 -0.499075 6 1 0 -0.000004 2.595138 -0.397736 7 1 0 0.000015 1.147851 -1.502985 8 6 0 -0.000003 -1.527222 -0.499075 9 1 0 -0.000015 -1.147851 -1.502985 10 1 0 0.000004 -2.595138 -0.397736 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8601432 5.7315589 4.5409557 Standard basis: 3-21G (6D, 7F) There are 24 symmetry adapted basis functions of A symmetry. There are 24 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 48 basis functions, 78 primitive gaussians, 48 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 105.4963138169 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 48 RedAO= T NBF= 24 24 NBsUse= 48 1.00D-06 NBFU= 24 24 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1574874. SCF Done: E(RHF) = -154.053943164 A.U. after 11 cycles Convg = 0.1152D-08 -V/T = 2.0021 S**2 = 0.0000 Range of M.O.s used for correlation: 1 48 NBasis= 48 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 48 NOA= 15 NOB= 15 NVA= 33 NVB= 33 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Store integrals in memory, NReq= 1492449. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 2 vectors were produced by pass 8. 2 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 5.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 28 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1492569. There are 18 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 18 vectors were produced by pass 4. 18 vectors were produced by pass 5. 14 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 2.42D-15 Conv= 1.00D-12. Inverted reduced A of dimension 125 with in-core refinement. Isotropic polarizability for W= 0.000000 36.89 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17782 -11.17730 -11.16569 -11.16561 -1.09061 Alpha occ. eigenvalues -- -1.00023 -0.84102 -0.72718 -0.67657 -0.61703 Alpha occ. eigenvalues -- -0.58723 -0.51511 -0.48955 -0.44453 -0.32539 Alpha virt. eigenvalues -- 0.12366 0.27050 0.28343 0.28714 0.33426 Alpha virt. eigenvalues -- 0.38229 0.38744 0.40188 0.51442 0.57174 Alpha virt. eigenvalues -- 0.66835 0.83495 0.90954 0.96421 0.97087 Alpha virt. eigenvalues -- 1.03803 1.08827 1.10735 1.12663 1.13214 Alpha virt. eigenvalues -- 1.14097 1.31379 1.32315 1.38038 1.40612 Alpha virt. eigenvalues -- 1.44636 1.49708 1.60663 1.68695 1.69142 Alpha virt. eigenvalues -- 1.83644 1.97944 2.22964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.209025 0.401719 0.319470 -0.038469 -0.080331 0.002445 2 H 0.401719 0.446983 -0.038469 -0.000475 0.001917 -0.000040 3 C 0.319470 -0.038469 5.209025 0.401719 0.541574 -0.050329 4 H -0.038469 -0.000475 0.401719 0.446983 -0.040418 -0.002513 5 C -0.080331 0.001917 0.541574 -0.040418 5.193131 0.396542 6 H 0.002445 -0.000040 -0.050329 -0.002513 0.396542 0.457690 7 H -0.001508 0.000058 -0.052875 0.002146 0.398309 -0.021427 8 C 0.541574 -0.040418 -0.080331 0.001917 -0.003583 -0.000039 9 H -0.052875 0.002146 -0.001508 0.000058 0.000689 -0.000031 10 H -0.050329 -0.002513 0.002445 -0.000040 -0.000039 0.000000 7 8 9 10 1 C -0.001508 0.541574 -0.052875 -0.050329 2 H 0.000058 -0.040418 0.002146 -0.002513 3 C -0.052875 -0.080331 -0.001508 0.002445 4 H 0.002146 0.001917 0.000058 -0.000040 5 C 0.398309 -0.003583 0.000689 -0.000039 6 H -0.021427 -0.000039 -0.000031 0.000000 7 H 0.460398 0.000689 0.002524 -0.000031 8 C 0.000689 5.193131 0.398309 0.396542 9 H 0.002524 0.398309 0.460398 -0.021427 10 H -0.000031 0.396542 -0.021427 0.457690 Mulliken atomic charges: 1 1 C -0.250721 2 H 0.229091 3 C -0.250721 4 H 0.229091 5 C -0.407790 6 H 0.217702 7 H 0.211717 8 C -0.407790 9 H 0.211717 10 H 0.217702 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021630 2 H 0.000000 3 C -0.021630 4 H 0.000000 5 C 0.021630 6 H 0.000000 7 H 0.000000 8 C 0.021630 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.039192 2 H 0.023380 3 C 0.039192 4 H 0.023380 5 C -0.150984 6 H 0.040047 7 H 0.048365 8 C -0.150984 9 H 0.048365 10 H 0.040047 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.062572 2 H 0.000000 3 C 0.062572 4 H 0.000000 5 C -0.062572 6 H 0.000000 7 H 0.000000 8 C -0.062572 9 H 0.000000 10 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 304.7487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0341 Tot= 0.0341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2812 YY= -22.9041 ZZ= -22.5273 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3770 YY= 2.0001 ZZ= 2.3769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.2903 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0269 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.2965 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.8452 YYYY= -256.1984 ZZZZ= -89.2252 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.8702 XXZZ= -23.0571 YYZZ= -61.6105 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.054963138169D+02 E-N=-5.688317048965D+02 KE= 1.537329125954D+02 Symmetry A KE= 7.805400077787D+01 Symmetry B KE= 7.567891181757D+01 Exact polarizability: 10.654 0.000 56.227 0.000 0.000 43.778 Approx polarizability: 9.728 0.000 42.380 0.000 0.000 40.721 Full mass-weighted force constant matrix: Low frequencies --- -152.6734 -16.2356 -7.6050 -1.7666 0.0010 0.0014 Low frequencies --- 0.0019 335.1888 572.6866 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 5.3309516 0.7579632 0.2352861 Diagonal vibrational hyperpolarizability: 0.0000000 -0.0000137 -2.9253559 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 B Frequencies -- -152.6709 335.1888 572.6865 Red. masses -- 1.4459 2.5918 1.1774 Frc consts -- 0.0199 0.1716 0.2275 IR Inten -- 0.0000 0.0017 21.3884 Raman Activ -- 0.0771 10.4593 2.3259 Depolar (P) -- 0.7500 0.4364 0.7500 Depolar (U) -- 0.8571 0.6076 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 -0.01 -0.10 0.08 0.00 0.00 2 1 0.47 0.00 0.00 0.00 0.12 -0.03 -0.31 0.00 0.00 3 6 -0.12 0.00 0.00 0.00 0.01 -0.10 0.08 0.00 0.00 4 1 -0.47 0.00 0.00 0.00 -0.12 -0.03 -0.31 0.00 0.00 5 6 0.08 0.00 0.00 0.00 0.24 0.07 -0.04 0.00 0.00 6 1 -0.15 0.00 0.00 0.00 0.21 0.36 -0.54 0.00 0.00 7 1 0.49 0.00 0.00 0.00 0.49 -0.02 0.33 0.00 0.00 8 6 -0.08 0.00 0.00 0.00 -0.24 0.07 -0.04 0.00 0.00 9 1 -0.49 0.00 0.00 0.00 -0.49 -0.02 0.33 0.00 0.00 10 1 0.15 0.00 0.00 0.00 -0.21 0.36 -0.54 0.00 0.00 4 5 6 B A A Frequencies -- 634.5122 841.3897 916.5289 Red. masses -- 2.1246 1.6617 2.7074 Frc consts -- 0.5040 0.6931 1.3400 IR Inten -- 5.1431 0.0000 0.0201 Raman Activ -- 0.4525 30.3531 4.0755 Depolar (P) -- 0.7500 0.7500 0.5062 Depolar (U) -- 0.8571 0.8571 0.6722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.17 0.17 0.00 0.00 0.00 0.22 -0.08 2 1 0.00 -0.03 0.20 -0.04 0.00 0.00 0.00 0.22 -0.09 3 6 0.00 -0.12 -0.17 -0.17 0.00 0.00 0.00 -0.22 -0.08 4 1 0.00 -0.03 -0.20 0.04 0.00 0.00 0.00 -0.22 -0.09 5 6 0.00 0.08 -0.05 0.01 0.00 0.00 0.00 -0.15 0.05 6 1 0.00 0.04 0.36 0.62 0.00 0.00 0.00 -0.19 0.52 7 1 0.00 0.48 -0.21 -0.29 0.00 0.00 0.00 0.23 -0.08 8 6 0.00 0.08 0.05 -0.01 0.00 0.00 0.00 0.15 0.05 9 1 0.00 0.48 0.21 0.29 0.00 0.00 0.00 -0.23 -0.08 10 1 0.00 0.04 -0.36 -0.62 0.00 0.00 0.00 0.19 0.52 7 8 9 A B B Frequencies -- 1103.7539 1112.9325 1166.0230 Red. masses -- 1.2462 1.2677 1.1662 Frc consts -- 0.8945 0.9252 0.9342 IR Inten -- 0.0000 154.8038 10.7389 Raman Activ -- 4.3797 0.7197 0.4850 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 2 1 0.26 0.00 0.00 0.17 0.00 0.00 0.56 0.00 0.00 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 0.00 4 1 -0.26 0.00 0.00 0.17 0.00 0.00 0.56 0.00 0.00 5 6 0.10 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 6 1 -0.31 0.00 0.00 0.36 0.00 0.00 -0.38 0.00 0.00 7 1 -0.57 0.00 0.00 0.57 0.00 0.00 0.18 0.00 0.00 8 6 -0.10 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 9 1 0.57 0.00 0.00 0.57 0.00 0.00 0.18 0.00 0.00 10 1 0.31 0.00 0.00 0.36 0.00 0.00 -0.38 0.00 0.00 10 11 12 A A B Frequencies -- 1172.7645 1180.3272 1248.1496 Red. masses -- 1.3029 1.3190 1.5626 Frc consts -- 1.0558 1.0827 1.4343 IR Inten -- 0.0000 0.0340 16.0650 Raman Activ -- 15.5993 2.2119 7.3466 Depolar (P) -- 0.7500 0.4702 0.7500 Depolar (U) -- 0.8571 0.6396 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.00 0.00 -0.07 0.06 0.00 -0.08 0.06 2 1 0.60 0.00 0.00 0.00 -0.43 -0.10 0.00 -0.32 -0.05 3 6 0.10 0.00 0.00 0.00 0.07 0.06 0.00 -0.08 -0.06 4 1 -0.60 0.00 0.00 0.00 0.43 -0.10 0.00 -0.32 0.05 5 6 -0.06 0.00 0.00 0.00 -0.04 -0.06 0.00 0.12 0.01 6 1 0.35 0.00 0.00 0.00 -0.07 0.34 0.00 0.16 -0.48 7 1 -0.07 0.00 0.00 0.00 0.36 -0.21 0.00 -0.30 0.16 8 6 0.06 0.00 0.00 0.00 0.04 -0.06 0.00 0.12 -0.01 9 1 0.07 0.00 0.00 0.00 -0.36 -0.21 0.00 -0.30 -0.16 10 1 -0.35 0.00 0.00 0.00 0.07 0.34 0.00 0.16 0.48 13 14 15 B A B Frequencies -- 1460.6176 1511.9245 1609.0050 Red. masses -- 1.3218 1.2497 1.1550 Frc consts -- 1.6615 1.6831 1.7618 IR Inten -- 0.4282 0.0752 3.9630 Raman Activ -- 23.8713 23.1281 10.3858 Depolar (P) -- 0.7500 0.1436 0.7500 Depolar (U) -- 0.8571 0.2512 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.07 0.00 -0.02 0.07 0.00 0.05 0.05 2 1 0.00 0.51 0.31 0.00 0.53 0.33 0.00 -0.29 -0.10 3 6 0.00 -0.02 -0.07 0.00 0.02 0.07 0.00 0.05 -0.05 4 1 0.00 0.51 -0.31 0.00 -0.53 0.33 0.00 -0.29 0.10 5 6 0.00 0.00 0.09 0.00 -0.01 -0.08 0.00 0.01 -0.03 6 1 0.00 -0.01 0.06 0.00 0.00 -0.03 0.00 -0.05 0.47 7 1 0.00 -0.29 0.21 0.00 0.26 -0.19 0.00 -0.40 0.14 8 6 0.00 0.00 -0.09 0.00 0.01 -0.08 0.00 0.01 0.03 9 1 0.00 -0.29 -0.21 0.00 -0.26 -0.19 0.00 -0.40 -0.14 10 1 0.00 -0.01 -0.06 0.00 0.00 -0.03 0.00 -0.05 -0.47 16 17 18 A A B Frequencies -- 1623.4501 1826.8029 1859.6820 Red. masses -- 1.2989 3.8104 3.3915 Frc consts -- 2.0170 7.4921 6.9106 IR Inten -- 12.2833 1.7508 0.3175 Raman Activ -- 44.5871 132.3354 3.2622 Depolar (P) -- 0.2632 0.2673 0.7500 Depolar (U) -- 0.4167 0.4218 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.04 0.00 0.21 0.15 0.00 0.15 0.19 2 1 0.00 -0.19 -0.09 0.00 -0.16 0.02 0.00 -0.41 -0.03 3 6 0.00 -0.10 0.04 0.00 -0.21 0.15 0.00 0.15 -0.19 4 1 0.00 0.19 -0.09 0.00 0.16 0.02 0.00 -0.41 0.03 5 6 0.00 0.01 0.02 0.00 0.16 -0.19 0.00 -0.13 0.17 6 1 0.00 0.08 -0.52 0.00 0.13 0.34 0.00 -0.12 -0.30 7 1 0.00 0.38 -0.14 0.00 -0.46 0.02 0.00 0.34 0.03 8 6 0.00 -0.01 0.02 0.00 -0.16 -0.19 0.00 -0.13 -0.17 9 1 0.00 -0.38 -0.14 0.00 0.46 0.02 0.00 0.34 -0.03 10 1 0.00 -0.08 -0.52 0.00 -0.13 0.34 0.00 -0.12 0.30 19 20 21 B A B Frequencies -- 3313.8452 3323.3836 3324.7290 Red. masses -- 1.0747 1.0620 1.0776 Frc consts -- 6.9538 6.9107 7.0181 IR Inten -- 4.0928 21.4273 12.0289 Raman Activ -- 25.5424 62.7986 18.4247 Depolar (P) -- 0.7500 0.3227 0.7500 Depolar (U) -- 0.8571 0.4879 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.00 -0.01 0.02 0.00 0.01 -0.03 2 1 0.00 -0.25 0.55 0.00 0.14 -0.31 0.00 -0.14 0.32 3 6 0.00 0.02 0.05 0.00 0.01 0.02 0.00 0.01 0.03 4 1 0.00 -0.25 -0.55 0.00 -0.14 -0.31 0.00 -0.14 -0.32 5 6 0.00 -0.02 0.01 0.00 -0.03 0.03 0.00 0.02 -0.04 6 1 0.00 0.30 0.03 0.00 0.47 0.05 0.00 -0.35 -0.04 7 1 0.00 -0.08 -0.20 0.00 -0.15 -0.37 0.00 0.18 0.46 8 6 0.00 -0.02 -0.01 0.00 0.03 0.03 0.00 0.02 0.04 9 1 0.00 -0.08 0.20 0.00 0.15 -0.37 0.00 0.18 -0.46 10 1 0.00 0.30 -0.03 0.00 -0.47 0.05 0.00 -0.35 0.04 22 23 24 A B A Frequencies -- 3340.6949 3395.2397 3401.6978 Red. masses -- 1.0909 1.1142 1.1142 Frc consts -- 7.1728 7.5674 7.5964 IR Inten -- 5.7420 20.6868 11.6533 Raman Activ -- 198.4054 0.0927 118.6874 Depolar (P) -- 0.1656 0.7500 0.5537 Depolar (U) -- 0.2841 0.8571 0.7128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.05 0.00 0.00 -0.01 0.00 0.01 -0.01 2 1 0.00 -0.25 0.55 0.00 -0.04 0.10 0.00 -0.05 0.12 3 6 0.00 -0.02 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.01 4 1 0.00 0.25 0.55 0.00 -0.04 -0.10 0.00 0.05 0.12 5 6 0.00 -0.01 0.03 0.00 0.06 0.04 0.00 -0.06 -0.04 6 1 0.00 0.16 0.02 0.00 -0.53 -0.04 0.00 0.50 0.04 7 1 0.00 -0.12 -0.31 0.00 -0.15 -0.42 0.00 0.16 0.45 8 6 0.00 0.01 0.03 0.00 0.06 -0.04 0.00 0.06 -0.04 9 1 0.00 0.12 -0.31 0.00 -0.15 0.42 0.00 -0.16 0.45 10 1 0.00 -0.16 0.02 0.00 -0.53 0.04 0.00 -0.50 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 82.55853 314.87790 397.43642 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.04912 0.27507 0.21793 Rotational constants (GHZ): 21.86014 5.73156 4.54096 1 imaginary frequencies ignored. Zero-point vibrational energy 240900.0 (Joules/Mol) 57.57647 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 482.26 823.97 912.92 1210.57 1318.68 (Kelvin) 1588.05 1601.26 1677.64 1687.34 1698.23 1795.81 2101.50 2175.32 2315.00 2335.78 2628.36 2675.66 4767.88 4781.60 4783.54 4806.51 4884.99 4894.28 Zero-point correction= 0.091754 (Hartree/Particle) Thermal correction to Energy= 0.095537 Thermal correction to Enthalpy= 0.096481 Thermal correction to Gibbs Free Energy= 0.066486 Sum of electronic and zero-point Energies= -153.962189 Sum of electronic and thermal Energies= -153.958406 Sum of electronic and thermal Enthalpies= -153.957462 Sum of electronic and thermal Free Energies= -153.987457 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.950 12.371 63.130 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 22.473 Vibrational 58.173 6.409 2.773 Vibration 1 0.716 1.605 1.235 Vibration 2 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.262145D-30 -30.581459 -70.416412 Total V=0 0.419122D+12 11.622340 26.761428 Vib (Bot) 0.922628D-42 -42.034973 -96.789103 Vib (Bot) 1 0.555648D+00 -0.255201 -0.587621 Vib (Bot) 2 0.268029D+00 -0.571818 -1.316659 Vib (V=0) 0.147512D+01 0.168826 0.388736 Vib (V=0) 1 0.124749D+01 0.096038 0.221135 Vib (V=0) 2 0.106731D+01 0.028290 0.065141 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.181929D+05 4.259902 9.808787 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057769 0.000185251 -0.000000221 2 1 -0.000050614 0.000013921 0.000000017 3 6 0.000057769 0.000185251 0.000000221 4 1 0.000050614 0.000013921 -0.000000017 5 6 -0.000030768 -0.000222259 -0.000000015 6 1 -0.000006617 0.000014989 -0.000000027 7 1 -0.000044322 0.000008098 -0.000000043 8 6 0.000030768 -0.000222259 0.000000015 9 1 0.000044322 0.000008098 0.000000043 10 1 0.000006617 0.000014989 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222259 RMS 0.000078764 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000058( 1) 0.000185( 11) 0.000000( 21) 2 H -0.000051( 2) 0.000014( 12) 0.000000( 22) 3 C 0.000058( 3) 0.000185( 13) 0.000000( 23) 4 H 0.000051( 4) 0.000014( 14) 0.000000( 24) 5 C -0.000031( 5) -0.000222( 15) 0.000000( 25) 6 H -0.000007( 6) 0.000015( 16) 0.000000( 26) 7 H -0.000044( 7) 0.000008( 17) 0.000000( 27) 8 C 0.000031( 8) -0.000222( 18) 0.000000( 28) 9 H 0.000044( 9) 0.000008( 19) 0.000000( 29) 10 H 0.000007( 10) 0.000015( 20) 0.000000( 30) ------------------------------------------------------------------------ Internal Forces: Max 0.000222259 RMS 0.000078764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00131 0.01037 0.01797 0.03388 0.04115 Eigenvalues --- 0.06781 0.07796 0.08485 0.08767 0.11190 Eigenvalues --- 0.13700 0.17659 0.19439 0.20609 0.27247 Eigenvalues --- 0.32082 0.44358 0.55869 0.77451 0.88676 Eigenvalues --- 1.02301 1.07859 1.63284 1.69733 Eigenvalue 1 out of range, new value = 0.001312 Eigenvector: 1 X1 0.00000 Y1 0.00000 Z1 0.10902 X2 0.00000 Y2 0.00000 Z2 0.45287 X3 0.00000 Y3 0.00000 Z3 -0.10902 X4 0.00000 Y4 0.00000 Z4 -0.45287 X5 0.00000 Y5 0.00000 Z5 0.10867 X6 0.00000 Y6 0.00000 Z6 -0.09919 X7 0.00000 Y7 -0.00001 Z7 0.51125 X8 0.00000 Y8 0.00000 Z8 -0.10867 X9 0.00000 Y9 -0.00001 Z9 -0.51125 X10 0.00000 Y10 0.00000 Z10 0.09919 Angle between quadratic step and forces= 74.03 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000052 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.39698 -0.00006 0.00000 -0.00004 -0.00004 1.39694 Y1 1.05794 0.00019 0.00000 -0.00003 -0.00009 1.05786 Z1 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X2 2.24729 -0.00005 0.00000 -0.00062 -0.00062 2.24667 Y2 2.90289 0.00001 0.00000 0.00020 0.00015 2.90303 Z2 -0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00005 X3 -1.39698 0.00006 0.00000 0.00004 0.00004 -1.39694 Y3 1.05794 0.00019 0.00000 -0.00003 -0.00009 1.05786 Z3 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 X4 -2.24729 0.00005 0.00000 0.00062 0.00062 -2.24667 Y4 2.90289 0.00001 0.00000 0.00020 0.00015 2.90303 Z4 0.00003 0.00000 0.00000 0.00003 0.00002 0.00005 X5 -2.88603 -0.00003 0.00000 -0.00028 -0.00028 -2.88631 Y5 -0.94312 -0.00022 0.00000 -0.00015 -0.00020 -0.94331 Z5 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X6 -4.90410 -0.00001 0.00000 -0.00024 -0.00024 -4.90434 Y6 -0.75161 0.00001 0.00000 0.00061 0.00056 -0.75105 Z6 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X7 -2.16912 -0.00004 0.00000 -0.00110 -0.00110 -2.17022 Y7 -2.84023 0.00001 0.00000 -0.00037 -0.00043 -2.84066 Z7 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 X8 2.88603 0.00003 0.00000 0.00028 0.00028 2.88631 Y8 -0.94312 -0.00022 0.00000 -0.00015 -0.00020 -0.94331 Z8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 X9 2.16912 0.00004 0.00000 0.00110 0.00110 2.17022 Y9 -2.84023 0.00001 0.00000 -0.00037 -0.00043 -2.84066 Z9 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 X10 4.90410 0.00001 0.00000 0.00024 0.00024 4.90434 Y10 -0.75161 0.00001 0.00000 0.00061 0.00056 -0.75105 Z10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-1.275067D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 15:24:31 2011.