Entering Link 1 = C:\G09W\l1.exe PID= 4596. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 23-Mar-2012 ****************************************** %chk=\\icfs18.cc.ic.ac.uk\ram209\Computational\Module3\Diels\2\Initial\631GC2ene freqram209.chk --------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity --------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 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; -------------------------- cyclohexadiene freq 6-31G* -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26028 0.72619 0.10385 C -1.26029 -0.72618 -0.10385 C -0.11377 -1.4251 -0.0643 C 1.19541 -0.73197 0.23915 C 1.19541 0.73196 -0.23915 C -0.11377 1.4251 0.0643 H -2.21107 1.2273 0.27157 H -2.21108 -1.22729 -0.27157 H -0.11604 -2.50637 -0.18433 H 1.36223 -0.7636 1.32968 H 2.03674 1.2722 0.21069 H -0.11603 2.50637 0.18432 H 2.03673 -1.27221 -0.21069 H 1.36224 0.76359 -1.32968 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 -1.260283 0.726187 0.103849 2 6 0 -1.260286 -0.726181 -0.103849 3 6 0 -0.113775 -1.425096 -0.064303 4 6 0 1.195411 -0.731966 0.239148 5 6 0 1.195414 0.731960 -0.239148 6 6 0 -0.113768 1.425096 0.064303 7 1 0 -2.211074 1.227297 0.271572 8 1 0 -2.211080 -1.227286 -0.271572 9 1 0 -0.116041 -2.506368 -0.184325 10 1 0 1.362231 -0.763596 1.329685 11 1 0 2.036739 1.272199 0.210687 12 1 0 -0.116029 2.506368 0.184324 13 1 0 2.036733 -1.272208 -0.210686 14 1 0 1.362236 0.763590 -1.329685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467143 0.000000 3 C 2.443516 1.343330 0.000000 4 C 2.859186 2.479542 1.512111 0.000000 5 C 2.479542 2.859186 2.529316 1.540080 0.000000 6 C 1.343330 2.443516 2.853092 2.529316 1.512110 7 H 1.087771 2.204770 3.398038 3.929873 3.479994 8 H 2.204770 1.087771 2.116785 3.479994 3.929873 9 H 3.441183 2.117744 1.087915 2.246717 3.494237 10 H 3.255719 2.988983 2.135270 1.103676 2.173880 11 H 3.343636 3.868182 3.460596 2.173780 1.096374 12 H 2.117744 3.441183 3.939319 3.494237 2.246717 13 H 3.868182 3.343636 2.160900 1.096374 2.173780 14 H 2.988983 3.255720 2.927481 2.173880 1.103676 6 7 8 9 10 6 C 0.000000 7 H 2.116785 0.000000 8 H 3.398038 2.513958 0.000000 9 H 3.939319 4.305492 2.456186 0.000000 10 H 2.927480 4.225135 3.943043 2.741308 0.000000 11 H 2.160900 4.248487 4.952168 4.366699 2.419004 12 H 1.087915 2.456186 4.305492 5.026274 3.766932 13 H 3.460596 4.952168 4.248487 2.481589 1.756810 14 H 2.135270 3.943043 4.225136 3.766932 3.066683 11 12 13 14 11 H 0.000000 12 H 2.481589 0.000000 13 H 2.579062 4.366699 0.000000 14 H 1.756810 2.741308 2.419004 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.260283 0.726187 0.103849 2 6 0 -1.260286 -0.726181 -0.103849 3 6 0 -0.113775 -1.425096 -0.064303 4 6 0 1.195411 -0.731966 0.239148 5 6 0 1.195415 0.731960 -0.239148 6 6 0 -0.113768 1.425096 0.064303 7 1 0 -2.211074 1.227297 0.271572 8 1 0 -2.211080 -1.227286 -0.271572 9 1 0 -0.116041 -2.506368 -0.184325 10 1 0 1.362231 -0.763596 1.329685 11 1 0 2.036740 1.272198 0.210687 12 1 0 -0.116029 2.506368 0.184324 13 1 0 2.036733 -1.272209 -0.210686 14 1 0 1.362236 0.763590 -1.329685 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0541392 5.0409715 2.6733203 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5513995375 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 106 RedAO= T NBF= 106 NBsUse= 106 1.00D-06 NBFU= 106 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (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) (A) (A) (A) (A) (A) 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 ints in memory in canonical form, NReq=17171949. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418936276 A.U. after 13 cycles Convg = 0.8029D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=16905541. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.70D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.13D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.60D-02 7.05D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.92D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.69D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.15D-14 3.47D-08. Inverted reduced A of dimension 233 with in-core refinement. Isotropic polarizability for W= 0.000000 57.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (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) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18495 -10.18475 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83029 -0.73480 -0.73436 -0.61260 Alpha occ. eigenvalues -- -0.58239 -0.50039 -0.48278 -0.43748 -0.41431 Alpha occ. eigenvalues -- -0.40955 -0.38578 -0.36470 -0.32815 -0.31321 Alpha occ. eigenvalues -- -0.29947 -0.20550 Alpha virt. eigenvalues -- -0.01712 0.08745 0.09759 0.13978 0.14116 Alpha virt. eigenvalues -- 0.15342 0.16860 0.17383 0.19452 0.21217 Alpha virt. eigenvalues -- 0.23448 0.25644 0.26984 0.34212 0.40907 Alpha virt. eigenvalues -- 0.48258 0.48784 0.53086 0.55204 0.58244 Alpha virt. eigenvalues -- 0.58621 0.60163 0.60876 0.63736 0.64301 Alpha virt. eigenvalues -- 0.64842 0.66193 0.72433 0.73464 0.76571 Alpha virt. eigenvalues -- 0.83401 0.85033 0.85173 0.86527 0.87671 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94327 0.95271 0.96504 Alpha virt. eigenvalues -- 1.06368 1.06652 1.08584 1.16680 1.25053 Alpha virt. eigenvalues -- 1.34573 1.38563 1.41069 1.50866 1.51736 Alpha virt. eigenvalues -- 1.57952 1.59791 1.70410 1.72742 1.85283 Alpha virt. eigenvalues -- 1.86117 1.90165 1.93392 1.94343 2.00718 Alpha virt. eigenvalues -- 2.03646 2.05512 2.18119 2.18774 2.22653 Alpha virt. eigenvalues -- 2.23830 2.32802 2.38308 2.38944 2.52019 Alpha virt. eigenvalues -- 2.53037 2.56008 2.60925 2.67916 2.69180 Alpha virt. eigenvalues -- 2.74435 2.94612 3.17520 4.09911 4.16102 Alpha virt. eigenvalues -- 4.17196 4.37311 4.38669 4.60259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826528 0.435998 -0.032208 -0.027380 -0.035398 0.665110 2 C 0.435998 4.826528 0.665110 -0.035398 -0.027380 -0.032208 3 C -0.032208 0.665110 4.934073 0.371981 -0.028000 -0.039823 4 C -0.027380 -0.035398 0.371981 5.031150 0.372821 -0.028000 5 C -0.035398 -0.027380 -0.028000 0.372821 5.031150 0.371981 6 C 0.665110 -0.032208 -0.039823 -0.028000 0.371981 4.934073 7 H 0.361584 -0.047883 0.005831 -0.000093 0.006482 -0.050021 8 H -0.047883 0.361584 -0.050021 0.006482 -0.000093 0.005831 9 H 0.005070 -0.035827 0.361427 -0.051556 0.003779 0.000277 10 H 0.003799 -0.007360 -0.041279 0.359893 -0.036876 0.001466 11 H 0.003134 0.000777 0.003790 -0.032884 0.364918 -0.029612 12 H -0.035827 0.005070 0.000277 0.003779 -0.051556 0.361427 13 H 0.000777 0.003134 -0.029612 0.364918 -0.032884 0.003790 14 H -0.007360 0.003799 0.001466 -0.036876 0.359893 -0.041279 7 8 9 10 11 12 1 C 0.361584 -0.047883 0.005070 0.003799 0.003134 -0.035827 2 C -0.047883 0.361584 -0.035827 -0.007360 0.000777 0.005070 3 C 0.005831 -0.050021 0.361427 -0.041279 0.003790 0.000277 4 C -0.000093 0.006482 -0.051556 0.359893 -0.032884 0.003779 5 C 0.006482 -0.000093 0.003779 -0.036876 0.364918 -0.051556 6 C -0.050021 0.005831 0.000277 0.001466 -0.029612 0.361427 7 H 0.615001 -0.005111 -0.000167 0.000007 -0.000148 -0.008029 8 H -0.005111 0.615001 -0.008029 -0.000178 0.000009 -0.000167 9 H -0.000167 -0.008029 0.600751 0.002534 -0.000140 0.000013 10 H 0.000007 -0.000178 0.002534 0.606491 -0.006999 0.000033 11 H -0.000148 0.000009 -0.000140 -0.006999 0.599546 -0.004153 12 H -0.008029 -0.000167 0.000013 0.000033 -0.004153 0.600751 13 H 0.000009 -0.000148 -0.004153 -0.037742 -0.000066 -0.000140 14 H -0.000178 0.000007 0.000033 0.006693 -0.037742 0.002534 13 14 1 C 0.000777 -0.007360 2 C 0.003134 0.003799 3 C -0.029612 0.001466 4 C 0.364918 -0.036876 5 C -0.032884 0.359893 6 C 0.003790 -0.041279 7 H 0.000009 -0.000178 8 H -0.000148 0.000007 9 H -0.004153 0.000033 10 H -0.037742 0.006693 11 H -0.000066 -0.037742 12 H -0.000140 0.002534 13 H 0.599546 -0.006999 14 H -0.006999 0.606491 Mulliken atomic charges: 1 1 C -0.115944 2 C -0.115944 3 C -0.123011 4 C -0.298837 5 C -0.298837 6 C -0.123011 7 H 0.122716 8 H 0.122716 9 H 0.125989 10 H 0.149517 11 H 0.139570 12 H 0.125989 13 H 0.139570 14 H 0.149517 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006772 2 C 0.006772 3 C 0.002977 4 C -0.009750 5 C -0.009750 6 C 0.002978 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.000990 2 C 0.000990 3 C -0.029362 4 C 0.103931 5 C 0.103931 6 C -0.029362 7 H 0.001343 8 H 0.001343 9 H -0.002541 10 H -0.043365 11 H -0.030997 12 H -0.002541 13 H -0.030997 14 H -0.043365 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002333 2 C 0.002333 3 C -0.031903 4 C 0.029570 5 C 0.029570 6 C -0.031903 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 508.3123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3782 Y= 0.0000 Z= 0.0000 Tot= 0.3782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2384 YY= -34.5686 ZZ= -38.5583 XY= 0.0000 XZ= 0.0000 YZ= 0.3989 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5500 YY= 1.2198 ZZ= -2.7698 XY= 0.0000 XZ= 0.0000 YZ= 0.3989 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8072 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.2143 XXY= 0.0000 XXZ= 0.0000 XZZ= 2.6643 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.6615 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9561 YYYY= -295.5366 ZZZZ= -60.7828 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1220 ZZZX= 0.0000 ZZZY= -1.8249 XXYY= -102.1241 XXZZ= -65.2228 YYZZ= -67.0495 XXYZ= 2.9971 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185513995375D+02 E-N=-9.768919179336D+02 KE= 2.310699516228D+02 Exact polarizability: 69.207 0.000 69.217 0.000 1.580 34.735 Approx polarizability: 104.995 0.000 105.323 0.000 2.443 51.092 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 -0.0003 0.0008 16.4825 19.7132 21.8456 Low frequencies --- 190.6462 302.7318 481.1177 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 -- 190.6442 302.7222 481.1168 Red. masses -- 1.7798 2.2150 2.7336 Frc consts -- 0.0381 0.1196 0.3728 IR Inten -- 0.5296 0.7727 5.2768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.09 0.02 -0.03 0.13 -0.11 0.11 0.04 2 6 -0.02 -0.01 0.09 -0.02 -0.03 0.13 0.11 0.11 0.04 3 6 -0.02 -0.01 0.05 0.00 0.00 -0.18 0.09 0.05 -0.05 4 6 0.04 -0.05 -0.14 -0.05 0.01 0.04 0.13 -0.13 0.07 5 6 0.04 0.05 0.14 0.05 0.01 0.04 -0.13 -0.13 0.07 6 6 -0.02 0.01 -0.05 0.00 0.00 -0.18 -0.09 0.05 -0.05 7 1 -0.04 0.04 -0.24 0.04 0.01 0.13 -0.17 0.06 -0.15 8 1 -0.04 -0.04 0.24 -0.04 0.01 0.13 0.17 0.06 -0.15 9 1 -0.06 -0.03 0.17 0.05 0.03 -0.45 -0.04 0.08 -0.34 10 1 0.29 -0.28 -0.18 -0.34 0.08 0.09 0.31 -0.33 0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 -0.09 0.00 -0.19 12 1 -0.06 0.03 -0.17 -0.05 0.03 -0.45 0.04 0.08 -0.34 13 1 -0.07 0.00 -0.41 0.07 0.00 0.29 0.09 0.00 -0.19 14 1 0.29 0.28 0.18 0.34 0.08 0.09 -0.31 -0.33 0.03 4 5 6 A A A Frequencies -- 519.8822 572.6995 674.8344 Red. masses -- 2.1605 5.4072 1.2798 Frc consts -- 0.3440 1.0449 0.3434 IR Inten -- 0.2288 0.1714 51.8515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.17 -0.21 -0.03 -0.03 0.05 -0.04 0.02 2 6 0.00 0.02 -0.17 -0.21 0.03 0.03 -0.05 -0.04 0.02 3 6 -0.03 0.00 0.15 0.00 0.34 -0.01 -0.04 -0.01 0.06 4 6 0.01 -0.02 0.01 0.19 0.06 0.03 -0.02 0.04 0.01 5 6 0.01 0.02 -0.01 0.19 -0.06 -0.03 0.02 0.04 0.01 6 6 -0.03 0.00 -0.15 0.00 -0.34 0.01 0.04 -0.01 0.06 7 1 0.04 -0.08 0.52 -0.06 0.22 0.05 0.03 0.07 -0.43 8 1 0.04 0.08 -0.52 -0.06 -0.22 -0.05 -0.03 0.07 -0.43 9 1 -0.01 0.01 -0.02 0.07 0.36 -0.19 0.10 0.05 -0.45 10 1 0.31 -0.07 -0.04 0.18 0.07 0.03 0.19 0.02 -0.03 11 1 -0.13 0.05 0.23 0.03 0.19 -0.03 0.13 0.01 -0.16 12 1 -0.01 -0.01 0.02 0.07 -0.36 0.19 -0.10 0.05 -0.45 13 1 -0.13 -0.05 -0.23 0.03 -0.19 0.03 -0.13 0.01 -0.16 14 1 0.31 0.07 0.04 0.18 -0.07 -0.03 -0.19 0.02 -0.03 7 8 9 A A A Frequencies -- 765.7159 781.5836 858.8254 Red. masses -- 1.6601 1.4979 3.3419 Frc consts -- 0.5735 0.5391 1.4523 IR Inten -- 7.9767 0.7799 0.5523 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 0.08 -0.02 -0.04 2 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 0.08 0.02 0.04 3 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 0.10 0.13 0.03 4 6 -0.01 0.03 0.09 0.00 0.01 -0.03 -0.20 0.16 -0.06 5 6 0.01 0.03 0.09 0.00 -0.01 0.03 -0.20 -0.16 0.06 6 6 0.02 0.05 -0.08 0.01 -0.05 0.03 0.10 -0.13 -0.03 7 1 0.13 -0.06 0.22 -0.02 0.03 -0.26 0.14 0.04 0.05 8 1 -0.13 -0.06 0.22 -0.02 -0.03 0.26 0.14 -0.04 -0.05 9 1 0.07 0.02 0.16 -0.07 -0.02 0.62 0.31 0.15 -0.06 10 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 0.05 0.04 -0.10 11 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 -0.25 -0.29 0.29 12 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 0.31 -0.15 0.06 13 1 -0.13 0.16 -0.31 0.03 0.01 0.04 -0.25 0.29 -0.29 14 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 0.05 -0.04 0.10 10 11 12 A A A Frequencies -- 938.9839 971.4968 972.5624 Red. masses -- 2.2649 2.7567 1.3140 Frc consts -- 1.1765 1.5330 0.7323 IR Inten -- 5.4523 0.6605 2.1840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 2 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 3 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 4 6 -0.15 -0.05 -0.03 0.03 0.08 -0.04 0.03 -0.02 0.00 5 6 0.15 -0.05 -0.03 0.03 -0.08 0.04 -0.03 -0.02 0.00 6 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 7 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.11 0.51 8 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.11 0.51 9 1 0.23 0.15 0.05 0.42 -0.11 0.10 0.06 0.09 -0.43 10 1 -0.14 -0.16 -0.03 0.05 0.11 -0.04 0.02 0.08 0.01 11 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.02 -0.08 0.05 12 1 -0.23 0.15 0.05 0.42 0.11 -0.10 -0.06 0.09 -0.43 13 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.02 -0.08 0.05 14 1 0.14 -0.16 -0.03 0.05 -0.11 0.04 -0.02 0.08 0.01 13 14 15 A A A Frequencies -- 989.4150 1012.7674 1053.9282 Red. masses -- 1.2511 3.2615 1.9901 Frc consts -- 0.7216 1.9710 1.3024 IR Inten -- 0.0458 2.6263 1.1633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 -0.01 0.02 0.00 2 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 -0.01 -0.02 0.00 3 6 0.01 0.01 -0.05 0.01 0.17 -0.01 0.01 -0.01 -0.10 4 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 -0.02 0.00 0.18 5 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 -0.02 0.00 -0.18 6 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 0.01 0.01 0.10 7 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 -0.04 0.01 -0.14 8 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 -0.04 -0.01 0.14 9 1 -0.04 -0.04 0.39 -0.01 0.14 0.21 0.01 -0.05 0.14 10 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 0.48 -0.12 0.09 11 1 0.01 0.03 -0.02 -0.26 -0.18 0.26 -0.27 0.01 0.29 12 1 -0.04 0.04 -0.39 0.01 0.14 0.21 0.01 0.05 -0.14 13 1 0.01 -0.03 0.02 0.26 -0.18 0.26 -0.27 -0.01 -0.29 14 1 -0.06 0.04 0.00 0.09 0.21 0.02 0.48 0.12 -0.09 16 17 18 A A A Frequencies -- 1078.5177 1182.6713 1201.4687 Red. masses -- 1.7050 1.0322 1.1374 Frc consts -- 1.1685 0.8507 0.9674 IR Inten -- 1.9673 0.0074 3.9928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 2 6 -0.01 0.06 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.06 0.13 -0.02 -0.01 -0.02 0.02 -0.01 -0.01 0.05 5 6 0.06 -0.13 0.02 -0.01 0.02 -0.02 0.01 -0.01 0.05 6 6 -0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 7 1 -0.16 -0.34 0.04 0.22 0.39 0.03 -0.04 -0.08 0.05 8 1 -0.16 0.34 -0.04 0.22 -0.39 -0.03 0.04 -0.08 0.05 9 1 -0.16 -0.05 0.04 -0.42 0.02 -0.04 -0.14 -0.01 0.07 10 1 0.20 0.26 -0.04 0.05 0.01 0.01 0.37 0.47 0.00 11 1 0.19 -0.38 0.08 0.16 -0.30 0.04 0.20 -0.23 -0.05 12 1 -0.16 0.05 -0.04 -0.42 -0.02 0.04 0.14 -0.01 0.07 13 1 0.19 0.38 -0.08 0.16 0.30 -0.04 -0.20 -0.23 -0.05 14 1 0.20 -0.26 0.04 0.05 -0.01 -0.01 -0.37 0.47 0.00 19 20 21 A A A Frequencies -- 1213.5406 1281.3102 1369.9007 Red. masses -- 1.1002 1.2150 1.2870 Frc consts -- 0.9546 1.1753 1.4230 IR Inten -- 0.9764 5.0012 0.5074 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 0.04 0.01 0.00 -0.02 -0.04 -0.01 2 6 -0.02 0.03 -0.01 0.04 -0.01 0.00 0.02 -0.04 -0.01 3 6 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 0.05 -0.01 0.01 4 6 0.00 -0.02 0.00 0.01 0.06 -0.05 0.05 0.07 0.00 5 6 0.00 -0.02 0.00 0.01 -0.06 0.05 -0.05 0.07 0.00 6 6 -0.04 -0.03 -0.01 -0.03 0.02 0.03 -0.05 -0.01 0.01 7 1 0.21 0.37 0.05 0.13 0.18 0.00 0.16 0.30 0.03 8 1 -0.21 0.37 0.05 0.13 -0.18 0.00 -0.16 0.30 0.03 9 1 0.52 -0.04 0.08 -0.20 -0.02 0.00 -0.34 0.00 -0.04 10 1 0.06 0.08 0.00 0.10 0.37 -0.06 -0.12 -0.19 0.02 11 1 0.06 -0.13 0.02 -0.27 0.42 0.00 0.23 -0.39 0.03 12 1 -0.52 -0.04 0.08 -0.20 0.02 0.00 0.34 0.00 -0.04 13 1 -0.06 -0.13 0.02 -0.27 -0.42 0.00 -0.23 -0.39 0.03 14 1 -0.06 0.08 0.00 0.10 -0.37 0.06 0.12 -0.19 0.02 22 23 24 A A A Frequencies -- 1379.4309 1418.9831 1456.1402 Red. masses -- 1.5659 1.5882 1.6797 Frc consts -- 1.7556 1.8842 2.0984 IR Inten -- 2.7573 1.4644 0.0669 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.14 0.02 2 6 0.02 -0.01 0.00 0.01 -0.06 -0.01 -0.01 -0.14 -0.02 3 6 -0.03 -0.03 0.01 0.09 0.04 0.02 0.10 0.04 0.02 4 6 0.05 0.14 0.03 -0.10 -0.06 0.00 -0.01 0.00 0.00 5 6 0.05 -0.14 -0.03 0.10 -0.06 0.00 -0.01 0.00 0.00 6 6 -0.03 0.03 -0.01 -0.09 0.04 0.02 0.10 -0.04 -0.02 7 1 0.06 0.08 0.02 0.22 0.37 0.03 -0.28 -0.35 -0.03 8 1 0.06 -0.08 -0.02 -0.22 0.37 0.03 -0.28 0.35 0.03 9 1 -0.13 -0.02 -0.02 -0.30 0.06 -0.03 -0.48 0.05 -0.06 10 1 -0.26 -0.59 0.05 0.12 0.13 -0.03 -0.10 0.01 0.00 11 1 -0.12 0.10 0.00 -0.16 0.36 -0.03 -0.08 0.04 0.07 12 1 -0.13 0.02 0.02 0.30 0.06 -0.03 -0.48 -0.05 0.06 13 1 -0.12 -0.10 0.00 0.16 0.36 -0.03 -0.08 -0.04 -0.07 14 1 -0.26 0.59 -0.05 -0.12 0.13 -0.03 -0.10 -0.01 0.00 25 26 27 A A A Frequencies -- 1499.8029 1511.1490 1659.8220 Red. masses -- 1.0805 1.1069 7.0696 Frc consts -- 1.4320 1.4893 11.4754 IR Inten -- 1.7313 2.1523 1.6246 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.25 0.28 0.01 2 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.25 -0.28 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 0.16 -0.03 4 6 -0.04 0.03 -0.03 0.05 -0.03 0.03 0.03 -0.03 0.02 5 6 0.04 0.03 -0.03 0.05 0.03 -0.03 0.03 0.03 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.33 -0.16 0.03 7 1 -0.01 -0.03 0.00 0.02 0.02 0.01 0.04 -0.17 -0.04 8 1 0.01 -0.03 0.00 0.02 -0.02 -0.01 0.04 0.17 0.04 9 1 -0.01 0.00 0.00 0.06 -0.01 0.01 0.24 0.19 0.07 10 1 0.42 -0.24 -0.09 -0.43 0.21 0.09 0.10 0.02 -0.01 11 1 -0.16 -0.10 0.47 -0.15 -0.10 0.47 0.21 -0.19 -0.08 12 1 0.01 0.00 0.00 0.06 0.01 -0.01 0.24 -0.19 -0.07 13 1 0.16 -0.10 0.47 -0.15 0.10 -0.47 0.21 0.19 0.08 14 1 -0.42 -0.24 -0.09 -0.43 -0.21 -0.09 0.10 -0.02 0.01 28 29 30 A A A Frequencies -- 1724.7447 2980.3104 2991.4981 Red. masses -- 5.3673 1.0749 1.0699 Frc consts -- 9.4071 5.6250 5.6415 IR Inten -- 0.5285 14.9392 63.0780 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 5 6 0.04 0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 6 6 -0.29 -0.12 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.42 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.25 -0.15 -0.07 0.00 0.01 0.00 0.00 0.01 0.00 10 1 -0.07 0.01 0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 11 1 0.12 -0.03 -0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 12 1 0.25 -0.15 -0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.12 -0.03 -0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 14 1 0.07 0.01 0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 31 32 33 A A A Frequencies -- 3076.2987 3076.5388 3166.7979 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0900 6.0563 6.4031 IR Inten -- 25.3608 41.8997 0.2117 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 -0.04 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.04 -0.03 -0.04 -0.04 0.03 0.03 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 9 1 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.43 0.05 10 1 0.03 -0.01 0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 11 1 0.52 0.33 0.29 0.54 0.35 0.29 0.02 0.01 0.01 12 1 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 0.43 0.05 13 1 -0.52 0.33 0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 14 1 -0.03 -0.01 0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3173.8491 3188.3815 3197.7386 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4447 6.5672 6.6189 IR Inten -- 7.3446 58.3308 23.5448 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 -0.05 0.02 0.01 2 6 0.03 0.02 0.01 0.04 0.01 0.01 -0.05 -0.02 -0.01 3 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 0.04 0.00 7 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 0.50 -0.27 -0.09 8 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 0.50 0.27 0.09 9 1 0.00 0.57 0.06 0.00 -0.55 -0.06 0.00 0.40 0.04 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 12 1 0.00 -0.57 -0.06 0.00 -0.55 -0.06 0.00 -0.40 -0.04 13 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.08181 358.01456 675.09352 X 1.00000 -0.00002 0.00000 Y 0.00002 1.00000 0.00107 Z 0.00000 -0.00107 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24256 0.24193 0.12830 Rotational constants (GHZ): 5.05414 5.04097 2.67332 Zero-point vibrational energy 322489.7 (Joules/Mol) 77.07690 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 274.29 435.55 692.22 747.99 823.99 (Kelvin) 970.94 1101.69 1124.52 1235.66 1350.99 1397.77 1399.30 1423.55 1457.14 1516.37 1551.74 1701.60 1728.64 1746.01 1843.52 1970.98 1984.69 2041.60 2095.06 2157.88 2174.20 2388.11 2481.52 4288.00 4304.09 4426.10 4426.45 4556.31 4566.46 4587.36 4600.83 Zero-point correction= 0.122830 (Hartree/Particle) Thermal correction to Energy= 0.128003 Thermal correction to Enthalpy= 0.128947 Thermal correction to Gibbs Free Energy= 0.094579 Sum of electronic and zero-point Energies= -233.296106 Sum of electronic and thermal Energies= -233.290934 Sum of electronic and thermal Enthalpies= -233.289989 Sum of electronic and thermal Free Energies= -233.324357 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.323 19.953 72.333 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.545 13.992 7.318 Vibration 1 0.634 1.853 2.222 Vibration 2 0.694 1.669 1.402 Vibration 3 0.837 1.292 0.707 Vibration 4 0.875 1.206 0.610 Vibration 5 0.929 1.090 0.499 Q Log10(Q) Ln(Q) Total Bot 0.313884D-43 -43.503231 -100.169890 Total V=0 0.987322D+13 12.994459 29.920847 Vib (Bot) 0.106000D-55 -55.974693 -128.886494 Vib (Bot) 1 0.104956D+01 0.021009 0.048375 Vib (Bot) 2 0.627256D+00 -0.202555 -0.466400 Vib (Bot) 3 0.347289D+00 -0.459310 -1.057599 Vib (Bot) 4 0.310515D+00 -0.507917 -1.169523 Vib (Bot) 5 0.268020D+00 -0.571833 -1.316695 Vib (V=0) 0.333424D+01 0.522997 1.204244 Vib (V=0) 1 0.166258D+01 0.220782 0.508369 Vib (V=0) 2 0.130215D+01 0.114662 0.264020 Vib (V=0) 3 0.110878D+01 0.044844 0.103258 Vib (V=0) 4 0.108857D+01 0.036858 0.084869 Vib (V=0) 5 0.106730D+01 0.028288 0.065136 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105163D+06 5.021863 11.563266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011668 0.000092817 0.000012871 2 6 0.000011620 -0.000092804 -0.000012873 3 6 -0.000021539 0.000008148 -0.000043055 4 6 -0.000005174 0.000072963 0.000049262 5 6 -0.000005077 -0.000073005 -0.000049279 6 6 -0.000021669 -0.000008105 0.000043072 7 1 0.000007205 -0.000007437 0.000002317 8 1 0.000007214 0.000007427 -0.000002325 9 1 -0.000003948 0.000013741 -0.000000223 10 1 0.000016124 -0.000032016 -0.000027092 11 1 -0.000004312 -0.000009209 -0.000020345 12 1 -0.000003919 -0.000013745 0.000000233 13 1 -0.000004298 0.000009219 0.000020348 14 1 0.000016104 0.000032007 0.000027090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092817 RMS 0.000032320 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. ITU= 0 Eigenvalues --- 0.00242 0.00756 0.01772 0.01958 0.03458 Eigenvalues --- 0.03719 0.04808 0.05041 0.05306 0.05451 Eigenvalues --- 0.06021 0.07122 0.07916 0.08131 0.08621 Eigenvalues --- 0.11665 0.12901 0.13855 0.17651 0.18773 Eigenvalues --- 0.19463 0.21332 0.24019 0.35551 0.36271 Eigenvalues --- 0.55984 0.58172 0.68279 0.75587 0.82156 Eigenvalues --- 0.82364 0.83178 0.92887 0.96391 1.33894 Eigenvalues --- 1.43862 Angle between quadratic step and forces= 78.92 degrees. Linear search not attempted -- first point. TrRot= 0.000009 0.000000 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 -2.38159 0.00001 0.00000 0.00007 0.00008 -2.38151 Y1 1.37229 0.00009 0.00000 0.00007 0.00007 1.37236 Z1 0.19625 0.00001 0.00000 0.00031 0.00031 0.19656 X2 -2.38160 0.00001 0.00000 0.00007 0.00008 -2.38151 Y2 -1.37228 -0.00009 0.00000 -0.00007 -0.00007 -1.37235 Z2 -0.19625 -0.00001 0.00000 -0.00031 -0.00031 -0.19656 X3 -0.21500 -0.00002 0.00000 0.00011 0.00011 -0.21489 Y3 -2.69304 0.00001 0.00000 0.00008 0.00008 -2.69297 Z3 -0.12151 -0.00004 0.00000 -0.00033 -0.00033 -0.12185 X4 2.25900 -0.00001 0.00000 -0.00014 -0.00013 2.25887 Y4 -1.38322 0.00007 0.00000 0.00029 0.00029 -1.38292 Z4 0.45192 0.00005 0.00000 0.00048 0.00048 0.45241 X5 2.25901 -0.00001 0.00000 -0.00014 -0.00013 2.25888 Y5 1.38320 -0.00007 0.00000 -0.00029 -0.00029 1.38291 Z5 -0.45192 -0.00005 0.00000 -0.00048 -0.00048 -0.45241 X6 -0.21499 -0.00002 0.00000 0.00011 0.00011 -0.21488 Y6 2.69304 -0.00001 0.00000 -0.00007 -0.00007 2.69297 Z6 0.12151 0.00004 0.00000 0.00033 0.00033 0.12185 X7 -4.17832 0.00001 0.00000 0.00011 0.00012 -4.17820 Y7 2.31926 -0.00001 0.00000 -0.00007 -0.00007 2.31919 Z7 0.51320 0.00000 0.00000 0.00077 0.00077 0.51396 X8 -4.17834 0.00001 0.00000 0.00011 0.00012 -4.17821 Y8 -2.31924 0.00001 0.00000 0.00007 0.00007 -2.31917 Z8 -0.51320 0.00000 0.00000 -0.00077 -0.00077 -0.51396 X9 -0.21929 0.00000 0.00000 0.00022 0.00023 -0.21906 Y9 -4.73635 0.00001 0.00000 0.00013 0.00013 -4.73622 Z9 -0.34832 0.00000 0.00000 -0.00052 -0.00052 -0.34884 X10 2.57424 0.00002 0.00000 -0.00070 -0.00069 2.57355 Y10 -1.44299 -0.00003 0.00000 0.00052 0.00052 -1.44246 Z10 2.51274 -0.00003 0.00000 0.00050 0.00050 2.51324 X11 3.84888 0.00000 0.00000 0.00027 0.00027 3.84915 Y11 2.40411 -0.00001 0.00000 -0.00013 -0.00013 2.40398 Z11 0.39814 -0.00002 0.00000 -0.00150 -0.00150 0.39664 X12 -0.21926 0.00000 0.00000 0.00022 0.00023 -0.21903 Y12 4.73635 -0.00001 0.00000 -0.00013 -0.00013 4.73622 Z12 0.34832 0.00000 0.00000 0.00052 0.00052 0.34884 X13 3.84887 0.00000 0.00000 0.00027 0.00027 3.84914 Y13 -2.40413 0.00001 0.00000 0.00013 0.00013 -2.40399 Z13 -0.39814 0.00002 0.00000 0.00150 0.00150 -0.39664 X14 2.57425 0.00002 0.00000 -0.00070 -0.00069 2.57356 Y14 1.44298 0.00003 0.00000 -0.00052 -0.00052 1.44245 Z14 -2.51274 0.00003 0.00000 -0.00050 -0.00050 -2.51324 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-6.277104D-08 Optimization completed. -- Stationary point found. 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7,0.00002154,-0.00000815,0.00004305,0.00000517,-0.00007296,-0.00004926 ,0.00000508,0.00007301,0.00004928,0.00002167,0.00000810,-0.00004307,-0 .00000721,0.00000744,-0.00000232,-0.00000721,-0.00000743,0.00000232,0. 00000395,-0.00001374,0.00000022,-0.00001612,0.00003202,0.00002709,0.00 000431,0.00000921,0.00002035,0.00000392,0.00001375,-0.00000023,0.00000 430,-0.00000922,-0.00002035,-0.00001610,-0.00003201,-0.00002709|||@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 7 minutes 16.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 23 13:31:32 2012.