Entering Link 1 = C:\G03W\l1.exe PID= 3080. 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 17-Mar-2011 ****************************************** %mem=250MB %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\Chair_TSO pt(method1).chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,17=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; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Chair_TSOpt(method1) -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4405 -2.58799 -1.89509 H 2.50807 -2.63262 -1.7713 C 0.66269 -3.45068 -1.13428 H 1.10589 -4.14122 -0.44406 H -0.40818 -3.45064 -1.21594 C 0.93083 -1.67147 -2.8052 H 1.5753 -1.0264 -3.3693 H -0.12665 -1.58254 -2.97034 C 0.12009 -1.0353 -0.50057 H -0.94686 -1.06521 -0.63371 C 0.84579 -0.14148 -1.27678 H 0.36407 0.50071 -1.98757 H 1.91347 -0.06791 -1.18685 C 0.68113 -1.89304 0.43622 H 0.07581 -2.56571 1.01135 H 1.74059 -1.90697 0.61173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4696 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5926 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.6601 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.5485 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.615 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.5554 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.212 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.394 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.5678 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.4515 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.5738 calculate D2E/DX2 analytically ! ! R17 R(5,14) 2.5184 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.5245 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.1643 calculate D2E/DX2 analytically ! ! R22 R(6,12) 2.3892 calculate D2E/DX2 analytically ! ! R23 R(6,13) 2.4811 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.3862 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.5417 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.427 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 121.4197 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 121.1212 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 121.4197 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 121.1212 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 77 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440504 -2.587991 -1.895095 2 1 0 2.508068 -2.632621 -1.771305 3 6 0 0.662694 -3.450685 -1.134279 4 1 0 1.105886 -4.141224 -0.444058 5 1 0 -0.408179 -3.450637 -1.215939 6 6 0 0.930828 -1.671474 -2.805202 7 1 0 1.575301 -1.026405 -3.369301 8 1 0 -0.126650 -1.582544 -2.970336 9 6 0 0.120089 -1.035298 -0.500569 10 1 0 -0.946863 -1.065214 -0.633714 11 6 0 0.845790 -0.141477 -1.276785 12 1 0 0.364071 0.500711 -1.987565 13 1 0 1.913469 -0.067906 -1.186850 14 6 0 0.681135 -1.893041 0.436220 15 1 0 0.075813 -2.565707 1.011348 16 1 0 1.740588 -1.906971 0.611730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075643 0.000000 3 C 1.388549 2.116703 0.000000 4 H 2.151745 2.450220 1.072225 0.000000 5 H 2.150126 3.079299 1.073983 1.834422 0.000000 6 C 1.388549 2.116703 2.455498 3.421302 2.735712 7 H 2.151745 2.450220 3.421302 4.298778 3.801061 8 H 2.150126 3.079299 2.735712 3.801061 2.578166 9 C 2.469626 3.141442 2.555406 3.259105 2.573846 10 H 3.099912 3.960736 2.920909 3.702916 2.513844 11 C 2.592571 3.035378 3.317331 4.093783 3.539305 12 H 3.272207 3.802797 4.053492 4.947753 4.099381 13 H 2.660101 2.696832 3.606992 4.218513 4.102898 14 C 2.548455 2.959363 2.212026 2.451455 2.518401 15 H 3.210964 3.696417 2.394019 2.379393 2.445027 16 H 2.614959 2.606616 2.567772 2.551357 3.215662 6 7 8 9 10 6 C 0.000000 7 H 1.072225 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.524549 3.216729 2.541673 0.000000 10 H 2.934047 3.721055 2.529857 1.075643 0.000000 11 C 2.164296 2.386191 2.427020 1.388549 2.116703 12 H 2.389169 2.389216 2.355121 2.151745 2.450220 13 H 2.481144 2.407524 3.104358 2.150126 3.079299 14 C 3.258566 4.004070 3.514761 1.388549 2.116703 15 H 4.012076 4.879345 4.106264 2.151745 2.450220 16 H 3.519459 4.080604 4.052533 2.150126 3.079299 11 12 13 14 15 11 C 0.000000 12 H 1.072225 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455498 3.421302 2.735712 0.000000 15 H 3.421302 4.298778 3.801061 1.072225 0.000000 16 H 2.735712 3.801061 2.578166 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.234221 1.157694 0.396242 2 1 0 0.290700 1.349197 1.453193 3 6 0 1.409858 0.834181 -0.268050 4 1 0 2.346717 0.775567 0.250146 5 1 0 1.413990 0.632893 -1.322993 6 6 0 -1.009532 1.250254 -0.214152 7 1 0 -1.888848 1.503976 0.344503 8 1 0 -1.126264 1.069752 -1.266403 9 6 0 -0.210597 -1.137315 -0.400080 10 1 0 -0.210612 -1.280108 -1.466203 11 6 0 -1.418190 -0.831662 0.213406 12 1 0 -2.324713 -0.739593 -0.351753 13 1 0 -1.478502 -0.678353 1.274678 14 6 0 0.997014 -1.270758 0.272183 15 1 0 1.903523 -1.508309 -0.248855 16 1 0 1.057357 -1.139386 1.336391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4046438 4.2541124 2.5618130 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9738145226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (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) 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= 4895564. SCF Done: E(RHF) = -231.558747897 A.U. after 14 cycles Convg = 0.1824D-08 -V/T = 2.0014 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 5 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.16D-15 Conv= 1.00D-12. Inverted reduced A of dimension 247 with in-core refinement. Isotropic polarizability for W= 0.000000 67.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17305 -11.17118 -11.16937 -11.16849 -11.15362 Alpha occ. eigenvalues -- -11.15166 -1.10456 -1.02339 -0.95597 -0.87017 Alpha occ. eigenvalues -- -0.76180 -0.75996 -0.65203 -0.63690 -0.61621 Alpha occ. eigenvalues -- -0.58260 -0.54379 -0.51508 -0.50426 -0.49758 Alpha occ. eigenvalues -- -0.49327 -0.28381 -0.27697 Alpha virt. eigenvalues -- 0.13780 0.19503 0.26569 0.27126 0.27754 Alpha virt. eigenvalues -- 0.29554 0.32956 0.33668 0.37105 0.37341 Alpha virt. eigenvalues -- 0.38339 0.38600 0.43135 0.52778 0.55593 Alpha virt. eigenvalues -- 0.57196 0.61688 0.88818 0.89475 0.91227 Alpha virt. eigenvalues -- 0.95235 0.95415 1.00634 1.04621 1.05496 Alpha virt. eigenvalues -- 1.06388 1.08980 1.12331 1.14689 1.18617 Alpha virt. eigenvalues -- 1.22415 1.29422 1.30231 1.32865 1.34964 Alpha virt. eigenvalues -- 1.35382 1.37789 1.41741 1.42342 1.42862 Alpha virt. eigenvalues -- 1.48474 1.55366 1.59662 1.65109 1.73631 Alpha virt. eigenvalues -- 1.82219 1.83789 2.13397 2.22700 2.26530 Alpha virt. eigenvalues -- 2.73198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.383264 0.405429 0.475654 -0.045784 -0.050877 0.461211 2 H 0.405429 0.452401 -0.038438 -0.001348 0.001843 -0.038543 3 C 0.475654 -0.038438 5.352887 0.391666 0.398162 -0.095005 4 H -0.045784 -0.001348 0.391666 0.451140 -0.020632 0.002401 5 H -0.050877 0.001843 0.398162 -0.020632 0.461490 0.001827 6 C 0.461211 -0.038543 -0.095005 0.002401 0.001827 5.384515 7 H -0.045785 -0.001361 0.002414 -0.000044 0.000008 0.392957 8 H -0.051106 0.001848 0.001948 0.000010 0.001365 0.400124 9 C -0.143938 0.001088 -0.068641 0.000747 -0.003187 -0.075448 10 H 0.001195 0.000008 0.000322 0.000015 0.000766 0.000560 11 C -0.065125 0.000734 -0.014843 0.000051 0.000435 0.044300 12 H 0.000965 0.000002 0.000079 0.000000 -0.000004 -0.009001 13 H -0.002096 0.000574 0.000405 0.000000 0.000007 -0.012133 14 C -0.072189 0.000571 0.034599 -0.005569 -0.011359 -0.018469 15 H 0.000470 0.000009 -0.007350 -0.001168 -0.000387 0.000109 16 H -0.002243 0.000570 -0.009270 -0.000196 0.000596 0.000499 7 8 9 10 11 12 1 C -0.045785 -0.051106 -0.143938 0.001195 -0.065125 0.000965 2 H -0.001361 0.001848 0.001088 0.000008 0.000734 0.000002 3 C 0.002414 0.001948 -0.068641 0.000322 -0.014843 0.000079 4 H -0.000044 0.000010 0.000747 0.000015 0.000051 0.000000 5 H 0.000008 0.001365 -0.003187 0.000766 0.000435 -0.000004 6 C 0.392957 0.400124 -0.075448 0.000560 0.044300 -0.009001 7 H 0.452346 -0.020302 0.000838 0.000010 -0.008189 -0.001232 8 H -0.020302 0.464125 -0.004307 0.000730 -0.015539 -0.000642 9 C 0.000838 -0.004307 5.397128 0.404936 0.459619 -0.046571 10 H 0.000010 0.000730 0.404936 0.452934 -0.039187 -0.001312 11 C -0.008189 -0.015539 0.459619 -0.039187 5.367818 0.392893 12 H -0.001232 -0.000642 -0.046571 -0.001312 0.392893 0.453642 13 H -0.000640 0.000877 -0.050681 0.001848 0.398322 -0.020248 14 C 0.000108 0.000563 0.478210 -0.038390 -0.094100 0.002417 15 H 0.000000 -0.000004 -0.046490 -0.001318 0.002408 -0.000045 16 H -0.000002 0.000007 -0.051043 0.001857 0.001632 0.000009 13 14 15 16 1 C -0.002096 -0.072189 0.000470 -0.002243 2 H 0.000574 0.000571 0.000009 0.000570 3 C 0.000405 0.034599 -0.007350 -0.009270 4 H 0.000000 -0.005569 -0.001168 -0.000196 5 H 0.000007 -0.011359 -0.000387 0.000596 6 C -0.012133 -0.018469 0.000109 0.000499 7 H -0.000640 0.000108 0.000000 -0.000002 8 H 0.000877 0.000563 -0.000004 0.000007 9 C -0.050681 0.478210 -0.046490 -0.051043 10 H 0.001848 -0.038390 -0.001318 0.001857 11 C 0.398322 -0.094100 0.002408 0.001632 12 H -0.020248 0.002417 -0.000045 0.000009 13 H 0.459058 0.001818 0.000008 0.001400 14 C 0.001818 5.356984 0.392880 0.398273 15 H 0.000008 0.392880 0.453683 -0.020438 16 H 0.001400 0.398273 -0.020438 0.460602 Mulliken atomic charges: 1 1 C -0.249044 2 H 0.214613 3 C -0.424590 4 H 0.228711 5 H 0.219945 6 C -0.439905 7 H 0.228872 8 H 0.220303 9 C -0.252259 10 H 0.215025 11 C -0.431231 12 H 0.229046 13 H 0.221480 14 C -0.426346 15 H 0.227634 16 H 0.217747 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034431 2 H 0.000000 3 C 0.024065 4 H 0.000000 5 H 0.000000 6 C 0.009270 7 H 0.000000 8 H 0.000000 9 C -0.037234 10 H 0.000000 11 C 0.019295 12 H 0.000000 13 H 0.000000 14 C 0.019034 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.193122 2 H 0.027103 3 C 0.019392 4 H 0.055378 5 H 0.020380 6 C -0.012336 7 H 0.057200 8 H 0.023885 9 C -0.174868 10 H 0.028484 11 C 0.006411 12 H 0.054383 13 H 0.023815 14 C -0.017177 15 H 0.060287 16 H 0.020785 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.166019 2 H 0.000000 3 C 0.095150 4 H 0.000000 5 H 0.000000 6 C 0.068750 7 H 0.000000 8 H 0.000000 9 C -0.146384 10 H 0.000000 11 C 0.084609 12 H 0.000000 13 H 0.000000 14 C 0.063895 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 558.9300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0474 Y= -0.0193 Z= 0.0141 Tot= 0.0531 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2444 YY= -47.4163 ZZ= -35.8928 XY= -2.0364 XZ= 0.1236 YZ= 1.0327 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.2734 YY= -7.8984 ZZ= 3.6250 XY= -2.0364 XZ= 0.1236 YZ= 1.0327 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4408 YYY= 0.0451 ZZZ= 0.1058 XYY= 0.3031 XXY= 0.1395 XXZ= 0.0172 XZZ= -0.0977 YZZ= -0.1670 YYZ= 0.6154 XYZ= -0.0334 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.8514 YYYY= -382.7700 ZZZZ= -91.8710 XXXY= -8.2117 XXXZ= 2.1392 YYYX= -8.7786 YYYZ= 5.0939 ZZZX= 0.2165 ZZZY= 2.0307 XXYY= -116.0083 XXZZ= -70.0033 YYZZ= -71.3889 XXYZ= 3.9157 YYXZ= -0.6502 ZZXY= -0.9851 N-N= 2.329738145226D+02 E-N=-1.004178116264D+03 KE= 2.312444617694D+02 Exact polarizability: 79.874 -1.040 69.190 -1.239 -5.843 53.873 Approx polarizability: 80.944 -2.565 62.559 -0.869 -3.891 50.565 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003904639 -0.065965404 -0.062423162 2 1 -0.000312992 0.000297404 0.000445026 3 6 0.023463154 0.036854397 0.005849632 4 1 0.000693423 -0.006592598 -0.007750170 5 1 0.002702222 -0.007780710 -0.006318825 6 6 0.011860208 0.010415820 0.037164498 7 1 0.000618940 -0.009294432 -0.009013043 8 1 0.003357776 -0.009169641 -0.010701341 9 6 -0.006394484 0.062374872 0.072670089 10 1 0.000350951 -0.000388982 -0.000384628 11 6 -0.013130469 -0.039105733 -0.012860668 12 1 -0.001109390 0.008404438 0.009263357 13 1 -0.003117013 0.008231541 0.007442670 14 6 -0.018802423 -0.002185777 -0.037448846 15 1 -0.001184034 0.008917257 0.008133875 16 1 -0.002900510 0.004987548 0.005931535 ------------------------------------------------------------------- Cartesian Forces: Max 0.072670089 RMS 0.023172124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035242266 RMS 0.010363362 Search for a saddle point. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04854 0.00522 0.01116 0.01395 0.01471 Eigenvalues --- 0.01865 0.01991 0.02132 0.02183 0.02254 Eigenvalues --- 0.02298 0.02662 0.02782 0.03506 0.04261 Eigenvalues --- 0.04802 0.07292 0.10627 0.10734 0.10907 Eigenvalues --- 0.12192 0.12266 0.12335 0.12420 0.15120 Eigenvalues --- 0.15359 0.17612 0.17780 0.27230 0.36297 Eigenvalues --- 0.36771 0.37626 0.38059 0.38554 0.39077 Eigenvalues --- 0.39323 0.39476 0.39846 0.39930 0.45219 Eigenvalues --- 0.45899 0.503341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00011 0.13371 -0.13781 0.01397 0.11337 R6 R7 R8 R9 R10 1 -0.03497 -0.09546 0.02560 0.00344 0.00952 R11 R12 R13 R14 R15 1 -0.09910 -0.35851 -0.12738 -0.15240 -0.15089 R16 R17 R18 R19 R20 1 0.02511 -0.14010 -0.00328 -0.00800 0.10937 R21 R22 R23 R24 R25 1 0.37251 0.15053 0.13584 0.14184 -0.04245 R26 R27 R28 R29 R30 1 0.12518 0.00013 -0.13612 0.13444 -0.00410 R31 R32 R33 A1 A2 1 -0.00899 0.00141 0.01012 -0.02408 0.02569 A3 A4 A5 A6 A7 1 -0.00161 0.00679 -0.03116 0.02437 -0.00128 A8 A9 A10 A11 A12 1 0.03491 -0.03363 0.02354 -0.02651 0.00297 A13 A14 A15 A16 A17 1 -0.00464 0.03326 -0.02861 0.00726 -0.03204 A18 D1 D2 D3 D4 1 0.02478 -0.20484 0.09689 -0.20093 0.10080 D5 D6 D7 D8 D9 1 -0.21878 0.10310 -0.22268 0.09919 -0.21905 D10 D11 D12 D13 D14 1 0.09709 -0.21181 0.10433 -0.21092 0.09493 D15 D16 1 -0.21816 0.08769 RFO step: Lambda0=3.274966411D-04 Lambda=-5.07630062D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.386 Iteration 1 RMS(Cart)= 0.03076522 RMS(Int)= 0.00090110 Iteration 2 RMS(Cart)= 0.00077286 RMS(Int)= 0.00060664 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00060664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 -0.00027 0.00000 -0.00027 -0.00027 2.03240 R2 2.62398 -0.03057 0.00000 -0.01249 -0.01283 2.61114 R3 2.62398 -0.02292 0.00000 -0.01391 -0.01427 2.60971 R4 4.66692 0.03524 0.00000 0.13799 0.13783 4.80475 R5 4.89925 0.00419 0.00000 0.02859 0.02890 4.92815 R6 5.02686 0.00031 0.00000 0.00797 0.00848 5.03535 R7 4.81588 0.00839 0.00000 0.03975 0.04009 4.85597 R8 4.94156 0.00227 0.00000 0.01966 0.02018 4.96174 R9 2.02621 -0.00496 0.00000 -0.00204 -0.00176 2.02445 R10 2.02953 0.00113 0.00000 0.00019 0.00024 2.02977 R11 4.82902 0.00692 0.00000 0.03338 0.03362 4.86264 R12 4.18012 0.00082 0.00000 -0.05368 -0.05335 4.12677 R13 4.52404 0.01271 0.00000 0.03903 0.03845 4.56249 R14 4.85239 -0.00978 0.00000 -0.05741 -0.05772 4.79466 R15 4.63258 0.01045 0.00000 0.02318 0.02259 4.65517 R16 4.86386 0.00251 0.00000 0.02123 0.02186 4.88572 R17 4.75909 -0.00812 0.00000 -0.04666 -0.04705 4.71204 R18 2.02621 -0.00466 0.00000 -0.00229 -0.00207 2.02414 R19 2.02953 -0.00145 0.00000 -0.00142 -0.00136 2.02818 R20 4.77071 0.00782 0.00000 0.04516 0.04537 4.81607 R21 4.08993 -0.00091 0.00000 -0.02802 -0.02785 4.06208 R22 4.51487 0.00953 0.00000 0.03823 0.03775 4.55263 R23 4.68868 -0.00471 0.00000 -0.02323 -0.02358 4.66510 R24 4.50925 0.00991 0.00000 0.04119 0.04071 4.54996 R25 4.80307 0.00303 0.00000 0.02581 0.02642 4.82949 R26 4.58640 -0.00367 0.00000 -0.01578 -0.01621 4.57019 R27 2.03267 -0.00029 0.00000 -0.00009 -0.00009 2.03258 R28 2.62398 -0.02385 0.00000 -0.01442 -0.01472 2.60925 R29 2.62398 -0.03124 0.00000 -0.01304 -0.01335 2.61062 R30 2.02621 -0.00465 0.00000 -0.00207 -0.00186 2.02435 R31 2.02953 0.00033 0.00000 -0.00031 -0.00026 2.02927 R32 2.02621 -0.00548 0.00000 -0.00293 -0.00268 2.02353 R33 2.02953 0.00250 0.00000 0.00105 0.00107 2.03061 A1 2.05682 0.00188 0.00000 0.00718 0.00727 2.06410 A2 2.05682 0.00213 0.00000 0.00806 0.00815 2.06497 A3 2.16954 -0.00401 0.00000 -0.01524 -0.01627 2.15326 A4 2.11917 -0.00138 0.00000 0.00564 0.00457 2.12374 A5 2.11396 0.00078 0.00000 -0.00600 -0.00767 2.10630 A6 2.05005 0.00060 0.00000 0.00036 -0.00072 2.04933 A7 2.11917 -0.00001 0.00000 0.00493 0.00416 2.12333 A8 2.11396 -0.00041 0.00000 -0.00537 -0.00669 2.10728 A9 2.05005 0.00042 0.00000 0.00044 -0.00028 2.04977 A10 2.05682 0.00133 0.00000 0.00701 0.00714 2.06396 A11 2.05682 0.00136 0.00000 0.00657 0.00669 2.06351 A12 2.16954 -0.00270 0.00000 -0.01358 -0.01468 2.15486 A13 2.11917 -0.00109 0.00000 0.00347 0.00268 2.12185 A14 2.11396 0.00100 0.00000 -0.00314 -0.00442 2.10954 A15 2.05005 0.00009 0.00000 -0.00033 -0.00113 2.04892 A16 2.11917 -0.00165 0.00000 0.00583 0.00477 2.12395 A17 2.11396 0.00055 0.00000 -0.00620 -0.00775 2.10621 A18 2.05005 0.00111 0.00000 0.00037 -0.00071 2.04934 D1 0.00000 -0.00641 0.00000 -0.05083 -0.05095 -0.05095 D2 3.14159 0.00737 0.00000 0.04520 0.04526 -3.09633 D3 3.14159 0.00507 0.00000 -0.00517 -0.00586 3.13573 D4 0.00000 0.01885 0.00000 0.09086 0.09036 0.09036 D5 0.00000 0.00917 0.00000 0.04275 0.04282 0.04282 D6 3.14159 -0.00724 0.00000 -0.03963 -0.03975 3.10185 D7 3.14159 -0.00231 0.00000 -0.00291 -0.00230 3.13930 D8 0.00000 -0.01873 0.00000 -0.08529 -0.08486 -0.08486 D9 0.00000 0.00915 0.00000 0.04178 0.04184 0.04184 D10 -3.14159 -0.00744 0.00000 -0.04161 -0.04174 3.09986 D11 3.14159 -0.00236 0.00000 -0.00386 -0.00326 3.13834 D12 0.00000 -0.01895 0.00000 -0.08726 -0.08684 -0.08684 D13 0.00000 -0.00614 0.00000 -0.05133 -0.05146 -0.05146 D14 -3.14159 0.00679 0.00000 0.04311 0.04318 -3.09842 D15 3.14159 0.00536 0.00000 -0.00569 -0.00637 3.13522 D16 0.00000 0.01830 0.00000 0.08875 0.08827 0.08827 Item Value Threshold Converged? Maximum Force 0.035242 0.000450 NO RMS Force 0.010363 0.000300 NO Maximum Displacement 0.082538 0.001800 NO RMS Displacement 0.031071 0.001200 NO Predicted change in Energy=-1.797224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463789 -2.606007 -1.915986 2 1 0 2.532520 -2.662277 -1.809439 3 6 0 0.683501 -3.432785 -1.130593 4 1 0 1.118115 -4.149143 -0.463054 5 1 0 -0.385558 -3.438516 -1.234475 6 6 0 0.940994 -1.675748 -2.792608 7 1 0 1.572061 -1.046909 -3.387278 8 1 0 -0.117708 -1.610676 -2.956356 9 6 0 0.097285 -1.012953 -0.480900 10 1 0 -0.971800 -1.021536 -0.598758 11 6 0 0.835560 -0.157587 -1.274493 12 1 0 0.365403 0.512525 -1.965476 13 1 0 1.901518 -0.087065 -1.165406 14 6 0 0.662532 -1.894919 0.419726 15 1 0 0.062088 -2.542111 1.025724 16 1 0 1.722244 -1.892779 0.597673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075502 0.000000 3 C 1.381758 2.115038 0.000000 4 H 2.147503 2.454397 1.071291 0.000000 5 H 2.139536 3.073811 1.074110 1.833334 0.000000 6 C 1.381000 2.114903 2.432237 3.402334 2.700901 7 H 2.146442 2.453869 3.402143 4.287308 3.766513 8 H 2.138735 3.073271 2.701006 3.766647 2.525395 9 C 2.542562 3.227329 2.573196 3.298196 2.585414 10 H 3.190255 4.054385 2.972708 3.764051 2.567023 11 C 2.607862 3.072346 3.281883 4.082988 3.501032 12 H 3.306682 3.847092 4.045206 4.955300 4.087668 13 H 2.664591 2.728490 3.560706 4.196129 4.058043 14 C 2.569670 3.009131 2.183795 2.463409 2.493504 15 H 3.259218 3.762396 2.414365 2.431914 2.472332 16 H 2.625638 2.653839 2.537225 2.565404 3.192005 6 7 8 9 10 6 C 0.000000 7 H 1.071129 0.000000 8 H 1.073265 1.832716 0.000000 9 C 2.548555 3.259318 2.555656 0.000000 10 H 2.983245 3.774615 2.575816 1.075596 0.000000 11 C 2.149559 2.407736 2.418440 1.380757 2.114137 12 H 2.409148 2.430922 2.392326 2.145446 2.451403 13 H 2.468665 2.442654 3.099382 2.140344 3.074131 14 C 3.231821 4.004953 3.476708 1.381483 2.114508 15 H 4.012819 4.897983 4.093514 2.146969 2.453571 16 H 3.485894 4.076505 4.011999 2.139604 3.073822 11 12 13 14 15 11 C 0.000000 12 H 1.071241 0.000000 13 H 1.073843 1.832831 0.000000 14 C 2.432825 3.401950 2.704823 0.000000 15 H 3.402236 4.286033 3.769855 1.070805 0.000000 16 H 2.702241 3.767790 2.530057 1.074552 1.833298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.319409 1.181074 0.380403 2 1 0 0.396518 1.414981 1.427326 3 6 0 1.447684 0.722841 -0.272492 4 1 0 2.392519 0.642428 0.225991 5 1 0 1.425434 0.517075 -1.326473 6 6 0 -0.913457 1.305021 -0.229386 7 1 0 -1.771140 1.661677 0.303994 8 1 0 -1.027265 1.116835 -1.279877 9 6 0 -0.298925 -1.163448 -0.384777 10 1 0 -0.325765 -1.356269 -1.442608 11 6 0 -1.455018 -0.724041 0.229114 12 1 0 -2.370936 -0.611339 -0.314898 13 1 0 -1.485984 -0.555237 1.289154 14 6 0 0.903375 -1.319248 0.277563 15 1 0 1.781891 -1.667824 -0.225756 16 1 0 0.966321 -1.175514 1.340596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4528451 4.2209299 2.5608362 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2101306424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) (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) 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 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= 4895564. SCF Done: E(RHF) = -231.576649856 A.U. after 14 cycles Convg = 0.1549D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005930928 -0.054152550 -0.052087044 2 1 -0.000212171 0.000400607 0.000501704 3 6 0.016741111 0.029899019 0.010035711 4 1 0.000648173 -0.006016216 -0.006086333 5 1 0.002719572 -0.007473271 -0.004975658 6 6 0.009054146 0.012960346 0.029889288 7 1 0.000710345 -0.007396785 -0.008162294 8 1 0.002866573 -0.007628078 -0.010167973 9 6 -0.007837593 0.052521060 0.059715054 10 1 0.000251814 -0.000446205 -0.000463132 11 6 -0.009201271 -0.031306552 -0.014636259 12 1 -0.000944702 0.007625356 0.007334804 13 1 -0.002886855 0.007681341 0.006089083 14 6 -0.013248704 -0.007518329 -0.030239227 15 1 -0.001325839 0.007025500 0.007591670 16 1 -0.003265527 0.003824758 0.005660606 ------------------------------------------------------------------- Cartesian Forces: Max 0.059715054 RMS 0.019228762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027823700 RMS 0.007747322 Search for a saddle point. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04847 0.00622 0.01116 0.01394 0.01471 Eigenvalues --- 0.01833 0.01996 0.02132 0.02185 0.02253 Eigenvalues --- 0.02300 0.02679 0.02821 0.03503 0.04259 Eigenvalues --- 0.04762 0.07320 0.10613 0.10711 0.10887 Eigenvalues --- 0.12163 0.12224 0.12307 0.12398 0.15110 Eigenvalues --- 0.15350 0.17605 0.17764 0.27224 0.36292 Eigenvalues --- 0.36757 0.37606 0.38049 0.38538 0.39077 Eigenvalues --- 0.39310 0.39471 0.39842 0.39927 0.45180 Eigenvalues --- 0.45891 0.504561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00009 0.13421 -0.13805 0.01241 0.11550 R6 R7 R8 R9 R10 1 -0.03407 -0.09574 0.02683 0.00345 0.00952 R11 R12 R13 R14 R15 1 -0.10004 -0.35716 -0.12753 -0.15193 -0.15101 R16 R17 R18 R19 R20 1 0.02682 -0.13986 -0.00298 -0.00817 0.11093 R21 R22 R23 R24 R25 1 0.37300 0.15004 0.13666 0.14119 -0.04172 R26 R27 R28 R29 R30 1 0.12611 0.00014 -0.13659 0.13479 -0.00383 R31 R32 R33 A1 A2 1 -0.00908 0.00138 0.01013 -0.02439 0.02536 A3 A4 A5 A6 A7 1 -0.00109 -0.00143 -0.03912 0.01662 0.00580 A8 A9 A10 A11 A12 1 0.04268 -0.02638 0.02356 -0.02649 0.00323 A13 A14 A15 A16 A17 1 0.00247 0.04086 -0.02140 -0.00113 -0.03971 A18 D1 D2 D3 D4 1 0.01699 -0.20357 0.09628 -0.20102 0.09884 D5 D6 D7 D8 D9 1 -0.21860 0.10423 -0.22236 0.10046 -0.21872 D10 D11 D12 D13 D14 1 0.09823 -0.21157 0.10539 -0.20954 0.09437 D15 D16 1 -0.21790 0.08600 RFO step: Lambda0=1.548364719D-04 Lambda=-4.01191958D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.02883087 RMS(Int)= 0.00089077 Iteration 2 RMS(Cart)= 0.00074352 RMS(Int)= 0.00061773 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00061773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03240 -0.00018 0.00000 -0.00029 -0.00029 2.03212 R2 2.61114 -0.01919 0.00000 -0.00584 -0.00616 2.60499 R3 2.60971 -0.01403 0.00000 -0.00655 -0.00689 2.60283 R4 4.80475 0.02782 0.00000 0.13009 0.12991 4.93465 R5 4.92815 0.00411 0.00000 0.02550 0.02572 4.95387 R6 5.03535 0.00102 0.00000 0.01245 0.01298 5.04833 R7 4.85597 0.00754 0.00000 0.03821 0.03846 4.89443 R8 4.96174 0.00276 0.00000 0.02369 0.02421 4.98595 R9 2.02445 -0.00305 0.00000 -0.00047 -0.00024 2.02421 R10 2.02977 0.00068 0.00000 -0.00015 -0.00009 2.02968 R11 4.86264 0.00628 0.00000 0.03249 0.03264 4.89528 R12 4.12677 -0.00128 0.00000 -0.05701 -0.05674 4.07004 R13 4.56249 0.00978 0.00000 0.03444 0.03395 4.59644 R14 4.79466 -0.00880 0.00000 -0.05903 -0.05935 4.73531 R15 4.65517 0.00764 0.00000 0.01765 0.01718 4.67234 R16 4.88572 0.00304 0.00000 0.02679 0.02743 4.91315 R17 4.71204 -0.00728 0.00000 -0.04776 -0.04815 4.66389 R18 2.02414 -0.00290 0.00000 -0.00079 -0.00059 2.02355 R19 2.02818 -0.00095 0.00000 -0.00091 -0.00084 2.02733 R20 4.81607 0.00707 0.00000 0.04253 0.04266 4.85874 R21 4.06208 -0.00236 0.00000 -0.03765 -0.03750 4.02458 R22 4.55263 0.00742 0.00000 0.03231 0.03189 4.58452 R23 4.66510 -0.00445 0.00000 -0.02767 -0.02801 4.63710 R24 4.54996 0.00779 0.00000 0.03574 0.03535 4.58531 R25 4.82949 0.00366 0.00000 0.03339 0.03401 4.86350 R26 4.57019 -0.00345 0.00000 -0.01905 -0.01947 4.55072 R27 2.03258 -0.00020 0.00000 -0.00015 -0.00015 2.03243 R28 2.60925 -0.01467 0.00000 -0.00689 -0.00717 2.60209 R29 2.61062 -0.01963 0.00000 -0.00608 -0.00635 2.60427 R30 2.02435 -0.00290 0.00000 -0.00062 -0.00042 2.02393 R31 2.02927 0.00020 0.00000 -0.00034 -0.00030 2.02897 R32 2.02353 -0.00338 0.00000 -0.00107 -0.00084 2.02269 R33 2.03061 0.00157 0.00000 0.00029 0.00033 2.03094 A1 2.06410 0.00153 0.00000 0.00600 0.00605 2.07014 A2 2.06497 0.00163 0.00000 0.00627 0.00632 2.07129 A3 2.15326 -0.00350 0.00000 -0.01401 -0.01497 2.13829 A4 2.12374 -0.00099 0.00000 0.00208 0.00094 2.12468 A5 2.10630 -0.00011 0.00000 -0.00782 -0.00947 2.09683 A6 2.04933 0.00009 0.00000 -0.00191 -0.00301 2.04633 A7 2.12333 -0.00007 0.00000 0.00179 0.00081 2.12414 A8 2.10728 -0.00098 0.00000 -0.00709 -0.00855 2.09872 A9 2.04977 0.00004 0.00000 -0.00080 -0.00170 2.04807 A10 2.06396 0.00111 0.00000 0.00568 0.00575 2.06971 A11 2.06351 0.00119 0.00000 0.00551 0.00557 2.06909 A12 2.15486 -0.00265 0.00000 -0.01293 -0.01392 2.14094 A13 2.12185 -0.00081 0.00000 0.00099 0.00000 2.12185 A14 2.10954 0.00002 0.00000 -0.00574 -0.00717 2.10237 A15 2.04892 -0.00023 0.00000 -0.00146 -0.00242 2.04650 A16 2.12395 -0.00115 0.00000 0.00232 0.00118 2.12512 A17 2.10621 -0.00022 0.00000 -0.00768 -0.00924 2.09697 A18 2.04934 0.00043 0.00000 -0.00211 -0.00323 2.04610 D1 -0.05095 -0.00613 0.00000 -0.05176 -0.05177 -0.10273 D2 -3.09633 0.00653 0.00000 0.04463 0.04460 -3.05173 D3 3.13573 0.00305 0.00000 -0.00588 -0.00640 3.12933 D4 0.09036 0.01572 0.00000 0.09052 0.08998 0.18033 D5 0.04282 0.00811 0.00000 0.04760 0.04759 0.09040 D6 3.10185 -0.00649 0.00000 -0.04186 -0.04189 3.05996 D7 3.13930 -0.00109 0.00000 0.00169 0.00217 3.14147 D8 -0.08486 -0.01569 0.00000 -0.08777 -0.08730 -0.17216 D9 0.04184 0.00806 0.00000 0.04641 0.04641 0.08825 D10 3.09986 -0.00672 0.00000 -0.04364 -0.04366 3.05620 D11 3.13834 -0.00119 0.00000 0.00045 0.00095 3.13928 D12 -0.08684 -0.01596 0.00000 -0.08960 -0.08912 -0.17596 D13 -0.05146 -0.00596 0.00000 -0.05268 -0.05271 -0.10417 D14 -3.09842 0.00607 0.00000 0.04296 0.04296 -3.05546 D15 3.13522 0.00328 0.00000 -0.00673 -0.00727 3.12795 D16 0.08827 0.01531 0.00000 0.08890 0.08840 0.17666 Item Value Threshold Converged? Maximum Force 0.027824 0.000450 NO RMS Force 0.007747 0.000300 NO Maximum Displacement 0.080466 0.001800 NO RMS Displacement 0.029090 0.001200 NO Predicted change in Energy=-1.436207D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484916 -2.623055 -1.936007 2 1 0 2.554401 -2.690669 -1.846532 3 6 0 0.703094 -3.416378 -1.123815 4 1 0 1.130984 -4.157378 -0.479434 5 1 0 -0.363582 -3.430200 -1.248791 6 6 0 0.950953 -1.675354 -2.780907 7 1 0 1.570662 -1.065894 -3.406337 8 1 0 -0.108157 -1.634690 -2.946957 9 6 0 0.076373 -0.991618 -0.461783 10 1 0 -0.994180 -0.978955 -0.564198 11 6 0 0.825903 -0.172940 -1.276646 12 1 0 0.365861 0.525813 -1.945367 13 1 0 1.889495 -0.102853 -1.147585 14 6 0 0.644416 -1.900245 0.404788 15 1 0 0.047979 -2.521079 1.040789 16 1 0 1.703428 -1.882989 0.587082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075349 0.000000 3 C 1.378500 2.115729 0.000000 4 H 2.144999 2.458925 1.071167 0.000000 5 H 2.130890 3.069010 1.074061 1.831509 0.000000 6 C 1.377356 2.115412 2.416309 3.389636 2.674858 7 H 2.143356 2.457769 3.389300 4.279878 3.739819 8 H 2.129969 3.068427 2.675143 3.740067 2.484525 9 C 2.611306 3.308312 2.590468 3.336848 2.599928 10 H 3.275796 4.143280 3.022406 3.824379 2.622007 11 C 2.621473 3.106676 3.249358 4.074846 3.467765 12 H 3.341817 3.891687 4.040982 4.966553 4.082565 13 H 2.671462 2.761778 3.519596 4.178629 4.019681 14 C 2.590022 3.056346 2.153771 2.472498 2.468025 15 H 3.307037 3.827209 2.432333 2.482227 2.497611 16 H 2.638451 2.701662 2.505817 2.576431 3.168095 6 7 8 9 10 6 C 0.000000 7 H 1.070815 0.000000 8 H 1.072819 1.831118 0.000000 9 C 2.571132 3.302850 2.573652 0.000000 10 H 3.030233 3.829325 2.625369 1.075515 0.000000 11 C 2.129715 2.426441 2.408136 1.376965 2.114224 12 H 2.426024 2.473764 2.428095 2.141827 2.453908 13 H 2.453846 2.476098 3.094329 2.132520 3.069768 14 C 3.208300 4.009831 3.445443 1.378122 2.114877 15 H 4.016960 4.920676 4.088053 2.144243 2.457686 16 H 3.457265 4.078317 3.979061 2.131189 3.069171 11 12 13 14 15 11 C 0.000000 12 H 1.071019 0.000000 13 H 1.073684 1.831158 0.000000 14 C 2.417383 3.389185 2.681548 0.000000 15 H 3.389606 4.278051 3.745394 1.070359 0.000000 16 H 2.677275 3.742287 2.492504 1.074726 1.831262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.507809 -1.156672 0.363618 2 1 0 -0.633377 -1.418274 1.399076 3 6 0 -1.526156 -0.481734 -0.274886 4 1 0 -2.466252 -0.296426 0.203945 5 1 0 -1.462795 -0.281074 -1.328133 6 6 0 0.701954 -1.416060 -0.241610 7 1 0 1.484317 -1.941545 0.266739 8 1 0 0.831004 -1.235004 -1.291136 9 6 0 0.489196 1.143115 -0.368421 10 1 0 0.568737 1.374257 -1.415789 11 6 0 1.532925 0.484283 0.241991 12 1 0 2.443893 0.272072 -0.279723 13 1 0 1.520245 0.307910 1.301013 14 6 0 -0.693431 1.425349 0.280391 15 1 0 -1.490937 1.949325 -0.204482 16 1 0 -0.774910 1.279075 1.341994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5018829 4.1813673 2.5550561 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2757788351 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) (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) 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 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= 4895564. SCF Done: E(RHF) = -231.590847621 A.U. after 14 cycles Convg = 0.5716D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006440445 -0.043554596 -0.042417068 2 1 -0.000132349 0.000531104 0.000601991 3 6 0.011551732 0.023831780 0.011510864 4 1 0.000492467 -0.005016023 -0.004619771 5 1 0.002505063 -0.007101606 -0.003666554 6 6 0.006671932 0.013272104 0.023615113 7 1 0.000572768 -0.005696613 -0.006938531 8 1 0.002490098 -0.006006138 -0.009461883 9 6 -0.007806492 0.043199238 0.048205412 10 1 0.000187810 -0.000546310 -0.000573809 11 6 -0.006305409 -0.024658166 -0.014365292 12 1 -0.000647770 0.006470749 0.005664445 13 1 -0.002551180 0.007055565 0.004628440 14 6 -0.008985964 -0.009818504 -0.024063311 15 1 -0.001237433 0.005337154 0.006511351 16 1 -0.003245717 0.002700262 0.005368604 ------------------------------------------------------------------- Cartesian Forces: Max 0.048205412 RMS 0.015687864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021259603 RMS 0.005775204 Search for a saddle point. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04834 0.00776 0.01118 0.01394 0.01470 Eigenvalues --- 0.01791 0.02002 0.02130 0.02186 0.02250 Eigenvalues --- 0.02318 0.02695 0.02959 0.03495 0.04257 Eigenvalues --- 0.04716 0.07401 0.10567 0.10641 0.10825 Eigenvalues --- 0.12074 0.12104 0.12219 0.12326 0.15082 Eigenvalues --- 0.15323 0.17581 0.17724 0.27206 0.36277 Eigenvalues --- 0.36711 0.37546 0.38020 0.38486 0.39076 Eigenvalues --- 0.39271 0.39456 0.39830 0.39921 0.45074 Eigenvalues --- 0.45869 0.506691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00008 0.13466 -0.13805 0.01096 0.11757 R6 R7 R8 R9 R10 1 -0.03294 -0.09597 0.02816 0.00334 0.00946 R11 R12 R13 R14 R15 1 -0.10097 -0.35614 -0.12758 -0.15149 -0.15090 R16 R17 R18 R19 R20 1 0.02865 -0.13963 -0.00263 -0.00827 0.11249 R21 R22 R23 R24 R25 1 0.37394 0.14967 0.13746 0.14062 -0.04070 R26 R27 R28 R29 R30 1 0.12708 0.00014 -0.13683 0.13510 -0.00353 R31 R32 R33 A1 A2 1 -0.00905 0.00129 0.01006 -0.02470 0.02500 A3 A4 A5 A6 A7 1 -0.00051 -0.00971 -0.04696 0.00865 0.01361 A8 A9 A10 A11 A12 1 0.05145 -0.01842 0.02353 -0.02648 0.00357 A13 A14 A15 A16 A17 1 0.01022 0.04938 -0.01354 -0.00963 -0.04736 A18 D1 D2 D3 D4 1 0.00892 -0.20188 0.09528 -0.20040 0.09676 D5 D6 D7 D8 D9 1 -0.21797 0.10503 -0.22192 0.10108 -0.21794 D10 D11 D12 D13 D14 1 0.09900 -0.21118 0.10576 -0.20779 0.09343 D15 D16 1 -0.21702 0.08420 RFO step: Lambda0=7.300366586D-05 Lambda=-2.99954443D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.02643326 RMS(Int)= 0.00082299 Iteration 2 RMS(Cart)= 0.00064520 RMS(Int)= 0.00058734 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00058734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03212 -0.00011 0.00000 -0.00023 -0.00023 2.03189 R2 2.60499 -0.01131 0.00000 -0.00059 -0.00076 2.60423 R3 2.60283 -0.00789 0.00000 -0.00094 -0.00117 2.60166 R4 4.93465 0.02126 0.00000 0.12138 0.12105 5.05571 R5 4.95387 0.00368 0.00000 0.02404 0.02416 4.97803 R6 5.04833 0.00166 0.00000 0.02117 0.02163 5.06996 R7 4.89443 0.00639 0.00000 0.03751 0.03761 4.93204 R8 4.98595 0.00315 0.00000 0.03295 0.03337 5.01932 R9 2.02421 -0.00172 0.00000 0.00067 0.00078 2.02499 R10 2.02968 0.00035 0.00000 -0.00046 -0.00038 2.02930 R11 4.89528 0.00539 0.00000 0.03284 0.03282 4.92810 R12 4.07004 -0.00239 0.00000 -0.05830 -0.05804 4.01199 R13 4.59644 0.00717 0.00000 0.02852 0.02829 4.62473 R14 4.73531 -0.00759 0.00000 -0.05885 -0.05916 4.67614 R15 4.67234 0.00527 0.00000 0.01113 0.01091 4.68326 R16 4.91315 0.00352 0.00000 0.03872 0.03926 4.95241 R17 4.66389 -0.00626 0.00000 -0.04660 -0.04699 4.61691 R18 2.02355 -0.00167 0.00000 0.00036 0.00047 2.02402 R19 2.02733 -0.00065 0.00000 -0.00066 -0.00060 2.02674 R20 4.85874 0.00606 0.00000 0.04200 0.04203 4.90077 R21 4.02458 -0.00302 0.00000 -0.04233 -0.04214 3.98244 R22 4.58452 0.00549 0.00000 0.02750 0.02726 4.61178 R23 4.63710 -0.00401 0.00000 -0.02936 -0.02965 4.60745 R24 4.58531 0.00584 0.00000 0.03089 0.03067 4.61598 R25 4.86350 0.00414 0.00000 0.04640 0.04693 4.91043 R26 4.55072 -0.00310 0.00000 -0.01907 -0.01944 4.53127 R27 2.03243 -0.00014 0.00000 -0.00016 -0.00016 2.03227 R28 2.60209 -0.00835 0.00000 -0.00129 -0.00147 2.60061 R29 2.60427 -0.01161 0.00000 -0.00064 -0.00078 2.60350 R30 2.02393 -0.00167 0.00000 0.00044 0.00056 2.02449 R31 2.02897 0.00009 0.00000 -0.00044 -0.00040 2.02857 R32 2.02269 -0.00187 0.00000 0.00046 0.00057 2.02326 R33 2.03094 0.00091 0.00000 -0.00032 -0.00026 2.03068 A1 2.07014 0.00108 0.00000 0.00359 0.00356 2.07371 A2 2.07129 0.00110 0.00000 0.00347 0.00344 2.07473 A3 2.13829 -0.00274 0.00000 -0.01077 -0.01170 2.12659 A4 2.12468 -0.00097 0.00000 -0.00320 -0.00432 2.12036 A5 2.09683 -0.00046 0.00000 -0.00705 -0.00858 2.08824 A6 2.04633 -0.00031 0.00000 -0.00487 -0.00597 2.04035 A7 2.12414 -0.00029 0.00000 -0.00265 -0.00371 2.12043 A8 2.09872 -0.00112 0.00000 -0.00677 -0.00825 2.09048 A9 2.04807 -0.00034 0.00000 -0.00376 -0.00480 2.04327 A10 2.06971 0.00077 0.00000 0.00322 0.00319 2.07290 A11 2.06909 0.00086 0.00000 0.00314 0.00312 2.07221 A12 2.14094 -0.00220 0.00000 -0.01007 -0.01101 2.12992 A13 2.12185 -0.00078 0.00000 -0.00289 -0.00399 2.11786 A14 2.10237 -0.00047 0.00000 -0.00630 -0.00773 2.09465 A15 2.04650 -0.00054 0.00000 -0.00415 -0.00523 2.04127 A16 2.12512 -0.00109 0.00000 -0.00309 -0.00424 2.12088 A17 2.09697 -0.00049 0.00000 -0.00681 -0.00827 2.08871 A18 2.04610 -0.00008 0.00000 -0.00503 -0.00617 2.03993 D1 -0.10273 -0.00545 0.00000 -0.05250 -0.05238 -0.15511 D2 -3.05173 0.00538 0.00000 0.04189 0.04177 -3.00996 D3 3.12933 0.00175 0.00000 -0.00420 -0.00438 3.12496 D4 0.18033 0.01258 0.00000 0.09019 0.08977 0.27010 D5 0.09040 0.00687 0.00000 0.05125 0.05114 0.14155 D6 3.05996 -0.00542 0.00000 -0.04088 -0.04078 3.01918 D7 3.14147 -0.00034 0.00000 0.00292 0.00312 -3.13860 D8 -0.17216 -0.01263 0.00000 -0.08920 -0.08880 -0.26096 D9 0.08825 0.00683 0.00000 0.05024 0.05016 0.13841 D10 3.05620 -0.00563 0.00000 -0.04233 -0.04222 3.01398 D11 3.13928 -0.00043 0.00000 0.00187 0.00208 3.14137 D12 -0.17596 -0.01288 0.00000 -0.09070 -0.09029 -0.26624 D13 -0.10417 -0.00535 0.00000 -0.05352 -0.05341 -0.15758 D14 -3.05546 0.00505 0.00000 0.04086 0.04078 -3.01468 D15 3.12795 0.00191 0.00000 -0.00517 -0.00536 3.12259 D16 0.17666 0.01231 0.00000 0.08921 0.08883 0.26549 Item Value Threshold Converged? Maximum Force 0.021260 0.000450 NO RMS Force 0.005775 0.000300 NO Maximum Displacement 0.077406 0.001800 NO RMS Displacement 0.026594 0.001200 NO Predicted change in Energy=-1.116598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501942 -2.639563 -1.955993 2 1 0 2.571827 -2.716689 -1.881723 3 6 0 0.721038 -3.401862 -1.114423 4 1 0 1.146846 -4.164295 -0.493401 5 1 0 -0.343052 -3.428849 -1.256399 6 6 0 0.960215 -1.671308 -2.771114 7 1 0 1.572175 -1.083908 -3.425059 8 1 0 -0.097951 -1.652302 -2.944859 9 6 0 0.059458 -0.970516 -0.442355 10 1 0 -1.011868 -0.937994 -0.530438 11 6 0 0.817167 -0.186714 -1.282247 12 1 0 0.364012 0.539371 -1.926583 13 1 0 1.878072 -0.112860 -1.136066 14 6 0 0.627156 -1.908595 0.391799 15 1 0 0.031243 -2.502035 1.054398 16 1 0 1.684263 -1.880366 0.582763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075230 0.000000 3 C 1.378097 2.117459 0.000000 4 H 2.142446 2.460400 1.071581 0.000000 5 H 2.125184 3.065081 1.073859 1.828344 0.000000 6 C 1.376738 2.116869 2.407622 3.381980 2.661168 7 H 2.140830 2.459099 3.381772 4.273676 3.724236 8 H 2.124194 3.064457 2.661240 3.724147 2.463147 9 C 2.675365 3.381257 2.607836 3.374203 2.620704 10 H 3.353622 4.222866 3.068329 3.882065 2.679309 11 C 2.634259 3.136715 3.220959 4.068429 3.443576 12 H 3.376591 3.934258 4.039850 4.979087 4.086056 13 H 2.682906 2.795931 3.486650 4.166754 3.992951 14 C 2.609922 3.098978 2.123055 2.478273 2.443161 15 H 3.353255 3.888631 2.447303 2.530487 2.517711 16 H 2.656107 2.749709 2.474509 2.581333 3.144889 6 7 8 9 10 6 C 0.000000 7 H 1.071065 0.000000 8 H 1.072503 1.828383 0.000000 9 C 2.593374 3.346296 2.598487 0.000000 10 H 3.073677 3.882963 2.678602 1.075433 0.000000 11 C 2.107417 2.442671 2.397846 1.376185 2.115421 12 H 2.440449 2.517961 2.460432 2.139028 2.454562 13 H 2.438156 2.505194 3.089705 2.127008 3.065841 14 C 3.189240 4.017658 3.424143 1.377711 2.116361 15 H 4.023386 4.944805 4.090573 2.141638 2.458863 16 H 3.437505 4.087732 3.958841 2.125720 3.065355 11 12 13 14 15 11 C 0.000000 12 H 1.071316 0.000000 13 H 1.073472 1.828305 0.000000 14 C 2.409026 3.381816 2.669050 0.000000 15 H 3.382054 4.271666 3.730558 1.070663 0.000000 16 H 2.664315 3.727601 2.473058 1.074588 1.827946 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.967670 -0.868337 0.345558 2 1 0 -1.216206 -1.082282 1.369559 3 6 0 -1.572400 0.203432 -0.274734 4 1 0 -2.379015 0.735839 0.188084 5 1 0 -1.429112 0.357879 -1.327723 6 6 0 0.056223 -1.569601 -0.250497 7 1 0 0.520411 -2.403488 0.235652 8 1 0 0.243158 -1.450387 -1.299833 9 6 0 0.949508 0.863020 -0.350437 10 1 0 1.153954 1.067126 -1.386342 11 6 0 1.579265 -0.202302 0.251543 12 1 0 2.353926 -0.747197 -0.249165 13 1 0 1.482823 -0.355034 1.309709 14 6 0 -0.048397 1.573454 0.280083 15 1 0 -0.520950 2.411701 -0.189337 16 1 0 -0.188159 1.467848 1.340297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5392919 4.1449090 2.5436229 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.1685184995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) (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) 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 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= 4895564. SCF Done: E(RHF) = -231.601888134 A.U. after 14 cycles Convg = 0.4458D-08 -V/T = 2.0011 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005706636 -0.033579518 -0.033165864 2 1 -0.000048353 0.000577672 0.000640908 3 6 0.007618389 0.018543065 0.010831480 4 1 0.000261406 -0.003843508 -0.003217339 5 1 0.002097179 -0.006510941 -0.002602051 6 6 0.004685358 0.011579732 0.018196061 7 1 0.000359915 -0.004049894 -0.005480368 8 1 0.002048310 -0.004493782 -0.008462279 9 6 -0.006632500 0.034082599 0.037478204 10 1 0.000106460 -0.000586046 -0.000611073 11 6 -0.004209859 -0.018902597 -0.012294914 12 1 -0.000324626 0.005107083 0.004075309 13 1 -0.002061080 0.006239443 0.003283195 14 6 -0.005745251 -0.009707681 -0.018748948 15 1 -0.000969261 0.003727579 0.005134091 16 1 -0.002892722 0.001816793 0.004943587 ------------------------------------------------------------------- Cartesian Forces: Max 0.037478204 RMS 0.012314045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015520040 RMS 0.004230295 Search for a saddle point. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04815 0.00857 0.01117 0.01393 0.01469 Eigenvalues --- 0.01763 0.02002 0.02127 0.02185 0.02241 Eigenvalues --- 0.02350 0.02698 0.03142 0.03483 0.04254 Eigenvalues --- 0.04677 0.07386 0.10468 0.10531 0.10712 Eigenvalues --- 0.11904 0.11954 0.12073 0.12211 0.15032 Eigenvalues --- 0.15276 0.17533 0.17682 0.27176 0.36259 Eigenvalues --- 0.36635 0.37451 0.37980 0.38405 0.39074 Eigenvalues --- 0.39210 0.39436 0.39815 0.39915 0.44922 Eigenvalues --- 0.45841 0.507191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00007 0.13502 -0.13821 0.01068 0.11944 R6 R7 R8 R9 R10 1 -0.03211 -0.09648 0.02861 0.00305 0.00944 R11 R12 R13 R14 R15 1 -0.10226 -0.35633 -0.12722 -0.15176 -0.15048 R16 R17 R18 R19 R20 1 0.02958 -0.14011 -0.00217 -0.00834 0.11404 R21 R22 R23 R24 R25 1 0.37438 0.14918 0.13781 0.13998 -0.03985 R26 R27 R28 R29 R30 1 0.12780 0.00014 -0.13721 0.13537 -0.00312 R31 R32 R33 A1 A2 1 -0.00896 0.00106 0.01002 -0.02475 0.02485 A3 A4 A5 A6 A7 1 -0.00041 -0.01761 -0.05499 0.00057 0.02193 A8 A9 A10 A11 A12 1 0.06028 -0.00991 0.02371 -0.02619 0.00342 A13 A14 A15 A16 A17 1 0.01846 0.05793 -0.00520 -0.01779 -0.05524 A18 D1 D2 D3 D4 1 0.00066 -0.20003 0.09477 -0.19926 0.09554 D5 D6 D7 D8 D9 1 -0.21633 0.10495 -0.22091 0.10037 -0.21622 D10 D11 D12 D13 D14 1 0.09884 -0.21031 0.10475 -0.20600 0.09292 D15 D16 1 -0.21572 0.08320 RFO step: Lambda0=2.541758270D-05 Lambda=-2.08838220D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.02416195 RMS(Int)= 0.00076186 Iteration 2 RMS(Cart)= 0.00055762 RMS(Int)= 0.00055904 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00055904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03189 -0.00005 0.00000 -0.00011 -0.00011 2.03178 R2 2.60423 -0.00621 0.00000 0.00267 0.00262 2.60685 R3 2.60166 -0.00410 0.00000 0.00284 0.00272 2.60438 R4 5.05571 0.01552 0.00000 0.11268 0.11227 5.16798 R5 4.97803 0.00298 0.00000 0.02206 0.02210 5.00013 R6 5.06996 0.00197 0.00000 0.03025 0.03061 5.10057 R7 4.93204 0.00497 0.00000 0.03568 0.03564 4.96768 R8 5.01932 0.00316 0.00000 0.04250 0.04281 5.06213 R9 2.02499 -0.00078 0.00000 0.00154 0.00154 2.02654 R10 2.02930 0.00011 0.00000 -0.00053 -0.00044 2.02886 R11 4.92810 0.00425 0.00000 0.03274 0.03257 4.96066 R12 4.01199 -0.00269 0.00000 -0.05754 -0.05728 3.95472 R13 4.62473 0.00490 0.00000 0.02071 0.02069 4.64542 R14 4.67614 -0.00605 0.00000 -0.05479 -0.05508 4.62106 R15 4.68326 0.00336 0.00000 0.00336 0.00334 4.68660 R16 4.95241 0.00360 0.00000 0.05196 0.05240 5.00481 R17 4.61691 -0.00494 0.00000 -0.04144 -0.04181 4.57510 R18 2.02402 -0.00076 0.00000 0.00137 0.00140 2.02542 R19 2.02674 -0.00043 0.00000 -0.00030 -0.00024 2.02650 R20 4.90077 0.00482 0.00000 0.04108 0.04100 4.94177 R21 3.98244 -0.00297 0.00000 -0.04516 -0.04493 3.93751 R22 4.61178 0.00382 0.00000 0.02147 0.02137 4.63315 R23 4.60745 -0.00329 0.00000 -0.02876 -0.02901 4.57844 R24 4.61598 0.00410 0.00000 0.02397 0.02391 4.63989 R25 4.91043 0.00418 0.00000 0.06072 0.06116 4.97159 R26 4.53127 -0.00247 0.00000 -0.01584 -0.01617 4.51510 R27 2.03227 -0.00007 0.00000 -0.00011 -0.00011 2.03216 R28 2.60061 -0.00440 0.00000 0.00261 0.00254 2.60315 R29 2.60350 -0.00644 0.00000 0.00269 0.00268 2.60617 R30 2.02449 -0.00080 0.00000 0.00134 0.00139 2.02589 R31 2.02857 0.00003 0.00000 -0.00033 -0.00029 2.02828 R32 2.02326 -0.00081 0.00000 0.00169 0.00170 2.02496 R33 2.03068 0.00046 0.00000 -0.00064 -0.00056 2.03011 A1 2.07371 0.00069 0.00000 0.00133 0.00122 2.07492 A2 2.07473 0.00068 0.00000 0.00092 0.00080 2.07553 A3 2.12659 -0.00203 0.00000 -0.00843 -0.00939 2.11721 A4 2.12036 -0.00093 0.00000 -0.00755 -0.00855 2.11181 A5 2.08824 -0.00050 0.00000 -0.00561 -0.00698 2.08126 A6 2.04035 -0.00064 0.00000 -0.00850 -0.00956 2.03079 A7 2.12043 -0.00047 0.00000 -0.00675 -0.00782 2.11261 A8 2.09048 -0.00097 0.00000 -0.00580 -0.00722 2.08325 A9 2.04327 -0.00069 0.00000 -0.00788 -0.00899 2.03428 A10 2.07290 0.00049 0.00000 0.00094 0.00082 2.07373 A11 2.07221 0.00056 0.00000 0.00106 0.00095 2.07316 A12 2.12992 -0.00171 0.00000 -0.00818 -0.00915 2.12077 A13 2.11786 -0.00078 0.00000 -0.00657 -0.00767 2.11019 A14 2.09465 -0.00057 0.00000 -0.00602 -0.00740 2.08725 A15 2.04127 -0.00082 0.00000 -0.00802 -0.00916 2.03211 A16 2.12088 -0.00103 0.00000 -0.00761 -0.00866 2.11223 A17 2.08871 -0.00049 0.00000 -0.00545 -0.00677 2.08194 A18 2.03993 -0.00048 0.00000 -0.00856 -0.00968 2.03025 D1 -0.15511 -0.00447 0.00000 -0.05155 -0.05133 -0.20643 D2 -3.00996 0.00412 0.00000 0.03848 0.03830 -2.97167 D3 3.12496 0.00105 0.00000 0.00059 0.00068 3.12563 D4 0.27010 0.00964 0.00000 0.09062 0.09030 0.36040 D5 0.14155 0.00545 0.00000 0.05341 0.05322 0.19476 D6 3.01918 -0.00418 0.00000 -0.03894 -0.03874 2.98045 D7 -3.13860 -0.00007 0.00000 0.00128 0.00123 -3.13737 D8 -0.26096 -0.00970 0.00000 -0.09108 -0.09073 -0.35169 D9 0.13841 0.00543 0.00000 0.05279 0.05263 0.19104 D10 3.01398 -0.00433 0.00000 -0.03981 -0.03960 2.97438 D11 3.14137 -0.00013 0.00000 0.00057 0.00054 -3.14128 D12 -0.26624 -0.00989 0.00000 -0.09204 -0.09170 -0.35794 D13 -0.15758 -0.00440 0.00000 -0.05234 -0.05212 -0.20970 D14 -3.01468 0.00392 0.00000 0.03833 0.03818 -2.97650 D15 3.12259 0.00116 0.00000 -0.00012 -0.00003 3.12256 D16 0.26549 0.00948 0.00000 0.09055 0.09027 0.35576 Item Value Threshold Converged? Maximum Force 0.015520 0.000450 NO RMS Force 0.004230 0.000300 NO Maximum Displacement 0.072656 0.001800 NO RMS Displacement 0.024254 0.001200 NO Predicted change in Energy=-8.252967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514476 -2.655745 -1.975940 2 1 0 2.584568 -2.739426 -1.913552 3 6 0 0.736780 -3.388878 -1.103768 4 1 0 1.164352 -4.168611 -0.504407 5 1 0 -0.324579 -3.434661 -1.258972 6 6 0 0.968224 -1.664846 -2.762769 7 1 0 1.575736 -1.100387 -3.441801 8 1 0 -0.087601 -1.664613 -2.950460 9 6 0 0.046918 -0.949492 -0.422241 10 1 0 -1.024621 -0.899546 -0.498019 11 6 0 0.809596 -0.199353 -1.290110 12 1 0 0.360633 0.551825 -1.909354 13 1 0 1.867749 -0.117002 -1.130280 14 6 0 0.611420 -1.918671 0.380267 15 1 0 0.013385 -2.485756 1.065116 16 1 0 1.665508 -1.883322 0.584592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075171 0.000000 3 C 1.379485 2.119400 0.000000 4 H 2.139337 2.458713 1.072397 0.000000 5 H 2.121998 3.061856 1.073624 1.823449 0.000000 6 C 1.378177 2.118599 2.403776 3.377500 2.658005 7 H 2.138139 2.457588 3.377490 4.267496 3.718168 8 H 2.121009 3.061190 2.657623 3.717602 2.459747 9 C 2.734777 3.444930 2.625070 3.408539 2.648432 10 H 3.422790 4.291286 3.109057 3.934263 2.737866 11 C 2.645955 3.160882 3.195794 4.061797 3.428489 12 H 3.409441 3.972183 4.039752 4.990226 4.096899 13 H 2.699103 2.829214 3.461931 4.159570 3.978659 14 C 2.628783 3.135053 2.092746 2.480043 2.421038 15 H 3.395614 3.943068 2.458249 2.572961 2.532987 16 H 2.678763 2.796124 2.445361 2.580625 3.125032 6 7 8 9 10 6 C 0.000000 7 H 1.071806 0.000000 8 H 1.072378 1.823858 0.000000 9 C 2.615073 3.387890 2.630852 0.000000 10 H 3.112267 3.932944 2.734556 1.075375 0.000000 11 C 2.083640 2.455323 2.389291 1.377528 2.117081 12 H 2.451757 2.560210 2.489460 2.136322 2.453013 13 H 2.422805 2.528923 3.087320 2.123625 3.062341 14 C 3.173391 4.025879 3.412758 1.379127 2.118167 15 H 4.029679 4.967141 4.099917 2.138566 2.457012 16 H 3.426187 4.102790 3.951937 2.122636 3.062132 11 12 13 14 15 11 C 0.000000 12 H 1.072054 0.000000 13 H 1.073320 1.823646 0.000000 14 C 2.405304 3.377663 2.665732 0.000000 15 H 3.377674 4.265554 3.724167 1.071564 0.000000 16 H 2.661361 3.721881 2.470136 1.074290 1.823003 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.287573 -0.348758 0.327174 2 1 0 -1.633488 -0.438094 1.341252 3 6 0 -1.294516 0.893674 -0.272237 4 1 0 -1.805420 1.721650 0.178835 5 1 0 -1.102504 0.968838 -1.325874 6 6 0 -0.648828 -1.421702 -0.256065 7 1 0 -0.649352 -2.386142 0.211507 8 1 0 -0.434083 -1.398269 -1.306460 9 6 0 1.272986 0.350168 -0.331646 10 1 0 1.584720 0.445569 -1.356416 11 6 0 1.300519 -0.894670 0.257591 12 1 0 1.784350 -1.721256 -0.224034 13 1 0 1.142453 -0.983931 1.315449 14 6 0 0.654524 1.422183 0.276861 15 1 0 0.652762 2.391233 -0.180509 16 1 0 0.477888 1.395037 1.336182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671450 4.1126879 2.5287925 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9534227542 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) (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) 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 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= 4895564. SCF Done: E(RHF) = -231.610051807 A.U. after 14 cycles Convg = 0.3454D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004311644 -0.024067265 -0.024125696 2 1 0.000028294 0.000495948 0.000566153 3 6 0.004591705 0.013442820 0.008752995 4 1 0.000049088 -0.002627134 -0.001906713 5 1 0.001562587 -0.005571545 -0.001773078 6 6 0.002993329 0.008808276 0.013104938 7 1 0.000166960 -0.002482802 -0.003894426 8 1 0.001527814 -0.003139416 -0.007066126 9 6 -0.004889557 0.025011489 0.027189828 10 1 0.000017690 -0.000514514 -0.000524771 11 6 -0.002596640 -0.013505383 -0.009270115 12 1 -0.000064624 0.003640214 0.002565886 13 1 -0.001479747 0.005140511 0.002134305 14 6 -0.003298336 -0.008021633 -0.013629505 15 1 -0.000640192 0.002224863 0.003606953 16 1 -0.002280013 0.001165570 0.004269373 ------------------------------------------------------------------- Cartesian Forces: Max 0.027189828 RMS 0.008978347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010474608 RMS 0.002919422 Search for a saddle point. Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04788 0.00885 0.01114 0.01391 0.01468 Eigenvalues --- 0.01732 0.01996 0.02123 0.02180 0.02227 Eigenvalues --- 0.02387 0.02694 0.03319 0.03471 0.04251 Eigenvalues --- 0.04633 0.07276 0.10282 0.10389 0.10556 Eigenvalues --- 0.11688 0.11788 0.11904 0.12077 0.14961 Eigenvalues --- 0.15206 0.17456 0.17648 0.27134 0.36238 Eigenvalues --- 0.36529 0.37335 0.37936 0.38311 0.39069 Eigenvalues --- 0.39134 0.39414 0.39799 0.39909 0.44740 Eigenvalues --- 0.45810 0.506861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00006 0.13541 -0.13839 0.01089 0.12133 R6 R7 R8 R9 R10 1 -0.03118 -0.09726 0.02870 0.00258 0.00948 R11 R12 R13 R14 R15 1 -0.10388 -0.35716 -0.12661 -0.15250 -0.14981 R16 R17 R18 R19 R20 1 0.03017 -0.14111 -0.00159 -0.00842 0.11579 R21 R22 R23 R24 R25 1 0.37463 0.14861 0.13797 0.13925 -0.03885 R26 R27 R28 R29 R30 1 0.12853 0.00015 -0.13764 0.13571 -0.00261 R31 R32 R33 A1 A2 1 -0.00884 0.00069 0.00999 -0.02472 0.02470 A3 A4 A5 A6 A7 1 -0.00046 -0.02512 -0.06285 -0.00738 0.03031 A8 A9 A10 A11 A12 1 0.06908 -0.00108 0.02392 -0.02581 0.00313 A13 A14 A15 A16 A17 1 0.02677 0.06635 0.00343 -0.02561 -0.06301 A18 D1 D2 D3 D4 1 -0.00755 -0.19788 0.09444 -0.19763 0.09470 D5 D6 D7 D8 D9 1 -0.21382 0.10435 -0.21934 0.09883 -0.21371 D10 D11 D12 D13 D14 1 0.09810 -0.20895 0.10286 -0.20399 0.09250 D15 D16 1 -0.21402 0.08247 RFO step: Lambda0=5.968908708D-06 Lambda=-1.28038335D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.02203155 RMS(Int)= 0.00068812 Iteration 2 RMS(Cart)= 0.00047716 RMS(Int)= 0.00051249 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00051249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03178 0.00002 0.00000 0.00007 0.00007 2.03185 R2 2.60685 -0.00293 0.00000 0.00491 0.00498 2.61182 R3 2.60438 -0.00177 0.00000 0.00552 0.00550 2.60988 R4 5.16798 0.01047 0.00000 0.10339 0.10298 5.27096 R5 5.00013 0.00218 0.00000 0.02024 0.02020 5.02033 R6 5.10057 0.00195 0.00000 0.04003 0.04029 5.14086 R7 4.96768 0.00351 0.00000 0.03313 0.03297 5.00065 R8 5.06213 0.00282 0.00000 0.05280 0.05303 5.11516 R9 2.02654 -0.00015 0.00000 0.00211 0.00203 2.02857 R10 2.02886 -0.00003 0.00000 -0.00029 -0.00020 2.02865 R11 4.96066 0.00307 0.00000 0.03269 0.03239 4.99306 R12 3.95472 -0.00241 0.00000 -0.05444 -0.05418 3.90054 R13 4.64542 0.00297 0.00000 0.01037 0.01049 4.65591 R14 4.62106 -0.00431 0.00000 -0.04655 -0.04679 4.57428 R15 4.68660 0.00185 0.00000 -0.00620 -0.00607 4.68053 R16 5.00481 0.00329 0.00000 0.06719 0.06754 5.07235 R17 4.57510 -0.00347 0.00000 -0.03180 -0.03214 4.54296 R18 2.02542 -0.00012 0.00000 0.00220 0.00216 2.02758 R19 2.02650 -0.00026 0.00000 0.00027 0.00033 2.02683 R20 4.94177 0.00351 0.00000 0.04025 0.04007 4.98184 R21 3.93751 -0.00246 0.00000 -0.04523 -0.04497 3.89254 R22 4.63315 0.00238 0.00000 0.01368 0.01370 4.64685 R23 4.57844 -0.00240 0.00000 -0.02524 -0.02545 4.55299 R24 4.63989 0.00256 0.00000 0.01421 0.01428 4.65416 R25 4.97159 0.00377 0.00000 0.07698 0.07734 5.04893 R26 4.51510 -0.00170 0.00000 -0.00846 -0.00874 4.50637 R27 2.03216 0.00000 0.00000 0.00001 0.00001 2.03218 R28 2.60315 -0.00192 0.00000 0.00556 0.00558 2.60873 R29 2.60617 -0.00311 0.00000 0.00500 0.00509 2.61127 R30 2.02589 -0.00018 0.00000 0.00208 0.00207 2.02795 R31 2.02828 0.00001 0.00000 0.00000 0.00004 2.02832 R32 2.02496 -0.00010 0.00000 0.00256 0.00249 2.02745 R33 2.03011 0.00018 0.00000 -0.00059 -0.00052 2.02959 A1 2.07492 0.00036 0.00000 -0.00115 -0.00135 2.07357 A2 2.07553 0.00036 0.00000 -0.00163 -0.00184 2.07369 A3 2.11721 -0.00138 0.00000 -0.00648 -0.00749 2.10972 A4 2.11181 -0.00076 0.00000 -0.01054 -0.01133 2.10048 A5 2.08126 -0.00039 0.00000 -0.00373 -0.00489 2.07637 A6 2.03079 -0.00081 0.00000 -0.01212 -0.01306 2.01773 A7 2.11261 -0.00048 0.00000 -0.01002 -0.01096 2.10165 A8 2.08325 -0.00068 0.00000 -0.00427 -0.00555 2.07771 A9 2.03428 -0.00088 0.00000 -0.01240 -0.01348 2.02080 A10 2.07373 0.00026 0.00000 -0.00138 -0.00159 2.07214 A11 2.07316 0.00030 0.00000 -0.00110 -0.00129 2.07187 A12 2.12077 -0.00122 0.00000 -0.00679 -0.00781 2.11296 A13 2.11019 -0.00066 0.00000 -0.00951 -0.01051 2.09968 A14 2.08725 -0.00046 0.00000 -0.00508 -0.00630 2.08095 A15 2.03211 -0.00095 0.00000 -0.01223 -0.01334 2.01877 A16 2.11223 -0.00083 0.00000 -0.01072 -0.01157 2.10066 A17 2.08194 -0.00037 0.00000 -0.00378 -0.00489 2.07704 A18 2.03025 -0.00070 0.00000 -0.01208 -0.01308 2.01717 D1 -0.20643 -0.00327 0.00000 -0.04807 -0.04780 -0.25424 D2 -2.97167 0.00286 0.00000 0.03490 0.03469 -2.93697 D3 3.12563 0.00073 0.00000 0.00828 0.00855 3.13418 D4 0.36040 0.00685 0.00000 0.09126 0.09104 0.45144 D5 0.19476 0.00390 0.00000 0.05233 0.05207 0.24684 D6 2.98045 -0.00290 0.00000 -0.03653 -0.03626 2.94418 D7 -3.13737 -0.00009 0.00000 -0.00400 -0.00423 3.14159 D8 -0.35169 -0.00690 0.00000 -0.09286 -0.09256 -0.44425 D9 0.19104 0.00390 0.00000 0.05240 0.05218 0.24322 D10 2.97438 -0.00299 0.00000 -0.03647 -0.03622 2.93816 D11 -3.14128 -0.00011 0.00000 -0.00404 -0.00425 3.13766 D12 -0.35794 -0.00701 0.00000 -0.09291 -0.09264 -0.45058 D13 -0.20970 -0.00322 0.00000 -0.04820 -0.04793 -0.25763 D14 -2.97650 0.00276 0.00000 0.03578 0.03558 -2.94092 D15 3.12256 0.00080 0.00000 0.00825 0.00852 3.13108 D16 0.35576 0.00678 0.00000 0.09222 0.09203 0.44778 Item Value Threshold Converged? Maximum Force 0.010475 0.000450 NO RMS Force 0.002919 0.000300 NO Maximum Displacement 0.066795 0.001800 NO RMS Displacement 0.022079 0.001200 NO Predicted change in Energy=-5.509545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521980 -2.671690 -1.995792 2 1 0 2.592298 -2.758144 -1.940821 3 6 0 0.749556 -3.377587 -1.092840 4 1 0 1.182423 -4.169208 -0.511203 5 1 0 -0.308861 -3.448320 -1.257732 6 6 0 0.974305 -1.657005 -2.755969 7 1 0 1.580819 -1.113793 -3.454742 8 1 0 -0.077635 -1.672405 -2.964652 9 6 0 0.039302 -0.928409 -0.401215 10 1 0 -1.032128 -0.864200 -0.467250 11 6 0 0.803574 -0.210692 -1.299269 12 1 0 0.356276 0.561843 -1.894885 13 1 0 1.859145 -0.114843 -1.130020 14 6 0 0.597995 -1.929508 0.370208 15 1 0 -0.004464 -2.473721 1.071599 16 1 0 1.647959 -1.890803 0.592883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075210 0.000000 3 C 1.382118 2.120962 0.000000 4 H 2.135852 2.454110 1.073471 0.000000 5 H 2.121289 3.059359 1.073517 1.816841 0.000000 6 C 1.381088 2.120112 2.403521 3.375419 2.664590 7 H 2.135192 2.453353 3.375551 4.261303 3.721258 8 H 2.120385 3.058693 2.663752 3.720374 2.474049 9 C 2.789272 3.498014 2.642211 3.438256 2.684174 10 H 3.482374 4.346826 3.143704 3.978598 2.797437 11 C 2.656645 3.178149 3.174075 4.053939 3.423664 12 H 3.438719 4.003026 4.039438 4.997994 4.114581 13 H 2.720424 2.860411 3.446457 4.156773 3.978521 14 C 2.646231 3.163026 2.064077 2.476832 2.404031 15 H 3.431925 3.987323 2.463801 2.605502 2.543281 16 H 2.706824 2.839668 2.420603 2.574268 3.111234 6 7 8 9 10 6 C 0.000000 7 H 1.072951 0.000000 8 H 1.072550 1.817335 0.000000 9 C 2.636275 3.425590 2.671780 0.000000 10 H 3.145241 3.976795 2.793074 1.075382 0.000000 11 C 2.059841 2.462878 2.384666 1.380481 2.118757 12 H 2.459006 2.596231 2.514864 2.133629 2.449369 13 H 2.409339 2.545526 3.089173 2.122469 3.059454 14 C 3.160514 4.032565 3.412311 1.381822 2.119792 15 H 4.034264 4.985007 4.115675 2.135202 2.452490 16 H 3.423928 4.122078 3.959978 2.121842 3.059520 11 12 13 14 15 11 C 0.000000 12 H 1.073147 0.000000 13 H 1.073341 1.817014 0.000000 14 C 2.404942 3.375782 2.670991 0.000000 15 H 3.375684 4.259673 3.726187 1.072881 0.000000 16 H 2.667583 3.724636 2.483351 1.074014 1.816443 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.357371 0.137578 0.309371 2 1 0 1.732044 0.173368 1.316553 3 6 0 1.115526 -1.094732 -0.267841 4 1 0 1.509278 -1.988758 0.177150 5 1 0 0.926201 -1.146338 -1.323271 6 6 0 0.863454 1.295516 -0.258633 7 1 0 1.055704 2.248296 0.195760 8 1 0 0.660157 1.313338 -1.311589 9 6 0 -1.347488 -0.139317 -0.312807 10 1 0 -1.699430 -0.181098 -1.328109 11 6 0 -1.119945 1.095835 0.260214 12 1 0 -1.495894 1.986450 -0.205739 13 1 0 -0.952873 1.159862 1.318538 14 6 0 -0.866757 -1.295717 0.271204 15 1 0 -1.058481 -2.250619 -0.178772 16 1 0 -0.689671 -1.309473 1.330429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5857927 4.0842183 2.5117310 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.6509886644 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) (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) 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 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= 4895564. SCF Done: E(RHF) = -231.615505183 A.U. after 14 cycles Convg = 0.3047D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002646952 -0.015029065 -0.015304410 2 1 0.000083355 0.000281732 0.000358444 3 6 0.002341688 0.008441363 0.005879386 4 1 -0.000067811 -0.001510553 -0.000799961 5 1 0.000977952 -0.004166565 -0.001113980 6 6 0.001612022 0.005588327 0.008203854 7 1 0.000062333 -0.001114320 -0.002320772 8 1 0.000954063 -0.001944820 -0.005169793 9 6 -0.002966152 0.016001131 0.017237128 10 1 -0.000058064 -0.000317208 -0.000305704 11 6 -0.001358487 -0.008337059 -0.005864763 12 1 0.000061583 0.002191144 0.001223610 13 1 -0.000876044 0.003688266 0.001211827 14 6 -0.001559040 -0.005421010 -0.008578871 15 1 -0.000352031 0.000956156 0.002110683 16 1 -0.001502320 0.000692481 0.003233322 ------------------------------------------------------------------- Cartesian Forces: Max 0.017237128 RMS 0.005690691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006122841 RMS 0.001775789 Search for a saddle point. Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04754 0.00887 0.01112 0.01388 0.01466 Eigenvalues --- 0.01701 0.01988 0.02117 0.02173 0.02211 Eigenvalues --- 0.02426 0.02687 0.03417 0.03490 0.04247 Eigenvalues --- 0.04586 0.07098 0.10022 0.10156 0.10403 Eigenvalues --- 0.11478 0.11612 0.11737 0.11936 0.14867 Eigenvalues --- 0.15109 0.17363 0.17617 0.27079 0.36217 Eigenvalues --- 0.36403 0.37218 0.37894 0.38218 0.39044 Eigenvalues --- 0.39076 0.39394 0.39786 0.39904 0.44547 Eigenvalues --- 0.45777 0.505851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00006 0.13588 -0.13859 0.01134 0.12332 R6 R7 R8 R9 R10 1 -0.03005 -0.09836 0.02871 0.00195 0.00959 R11 R12 R13 R14 R15 1 -0.10586 -0.35834 -0.12582 -0.15348 -0.14896 R16 R17 R18 R19 R20 1 0.03073 -0.14241 -0.00090 -0.00852 0.11787 R21 R22 R23 R24 R25 1 0.37482 0.14795 0.13807 0.13838 -0.03757 R26 R27 R28 R29 R30 1 0.12943 0.00015 -0.13812 0.13618 -0.00203 R31 R32 R33 A1 A2 1 -0.00869 0.00019 0.00995 -0.02466 0.02449 A3 A4 A5 A6 A7 1 -0.00055 -0.03202 -0.07020 -0.01491 0.03825 A8 A9 A10 A11 A12 1 0.07751 0.00761 0.02407 -0.02540 0.00282 A13 A14 A15 A16 A17 1 0.03466 0.07430 0.01191 -0.03286 -0.07028 A18 D1 D2 D3 D4 1 -0.01538 -0.19545 0.09418 -0.19553 0.09410 D5 D6 D7 D8 D9 1 -0.21058 0.10344 -0.21731 0.09671 -0.21054 D10 D11 D12 D13 D14 1 0.09699 -0.20719 0.10034 -0.20175 0.09203 D15 D16 1 -0.21193 0.08185 RFO step: Lambda0=5.622590599D-07 Lambda=-6.14517979D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.02075293 RMS(Int)= 0.00060246 Iteration 2 RMS(Cart)= 0.00042745 RMS(Int)= 0.00043450 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00043450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03185 0.00008 0.00000 0.00036 0.00036 2.03221 R2 2.61182 -0.00098 0.00000 0.00639 0.00654 2.61837 R3 2.60988 -0.00045 0.00000 0.00733 0.00740 2.61728 R4 5.27096 0.00612 0.00000 0.09294 0.09258 5.36354 R5 5.02033 0.00140 0.00000 0.01903 0.01893 5.03926 R6 5.14086 0.00160 0.00000 0.04991 0.05009 5.19095 R7 5.00065 0.00214 0.00000 0.03033 0.03009 5.03074 R8 5.11516 0.00214 0.00000 0.06335 0.06350 5.17866 R9 2.02857 0.00022 0.00000 0.00234 0.00221 2.03078 R10 2.02865 -0.00007 0.00000 0.00029 0.00038 2.02903 R11 4.99306 0.00194 0.00000 0.03301 0.03263 5.02568 R12 3.90054 -0.00172 0.00000 -0.04804 -0.04776 3.85278 R13 4.65591 0.00144 0.00000 -0.00176 -0.00154 4.65437 R14 4.57428 -0.00258 0.00000 -0.03400 -0.03419 4.54009 R15 4.68053 0.00077 0.00000 -0.01642 -0.01620 4.66433 R16 5.07235 0.00257 0.00000 0.08352 0.08379 5.15614 R17 4.54296 -0.00204 0.00000 -0.01772 -0.01801 4.52495 R18 2.02758 0.00027 0.00000 0.00274 0.00264 2.03023 R19 2.02683 -0.00010 0.00000 0.00109 0.00114 2.02797 R20 4.98184 0.00223 0.00000 0.03958 0.03931 5.02115 R21 3.89254 -0.00167 0.00000 -0.04176 -0.04149 3.85105 R22 4.64685 0.00120 0.00000 0.00404 0.00415 4.65100 R23 4.55299 -0.00148 0.00000 -0.01887 -0.01903 4.53396 R24 4.65416 0.00127 0.00000 0.00158 0.00173 4.65590 R25 5.04893 0.00291 0.00000 0.09422 0.09450 5.14344 R26 4.50637 -0.00094 0.00000 0.00288 0.00264 4.50901 R27 2.03218 0.00006 0.00000 0.00024 0.00024 2.03242 R28 2.60873 -0.00048 0.00000 0.00772 0.00782 2.61656 R29 2.61127 -0.00110 0.00000 0.00658 0.00675 2.61801 R30 2.02795 0.00020 0.00000 0.00256 0.00250 2.03045 R31 2.02832 0.00003 0.00000 0.00053 0.00057 2.02889 R32 2.02745 0.00029 0.00000 0.00299 0.00286 2.03031 R33 2.02959 0.00005 0.00000 -0.00016 -0.00010 2.02950 A1 2.07357 0.00009 0.00000 -0.00390 -0.00417 2.06940 A2 2.07369 0.00013 0.00000 -0.00419 -0.00447 2.06922 A3 2.10972 -0.00077 0.00000 -0.00446 -0.00549 2.10423 A4 2.10048 -0.00044 0.00000 -0.01187 -0.01240 2.08808 A5 2.07637 -0.00023 0.00000 -0.00152 -0.00240 2.07397 A6 2.01773 -0.00076 0.00000 -0.01488 -0.01561 2.00212 A7 2.10165 -0.00032 0.00000 -0.01184 -0.01255 2.08910 A8 2.07771 -0.00036 0.00000 -0.00225 -0.00327 2.07444 A9 2.02080 -0.00084 0.00000 -0.01617 -0.01707 2.00373 A10 2.07214 0.00009 0.00000 -0.00371 -0.00398 2.06816 A11 2.07187 0.00009 0.00000 -0.00341 -0.00366 2.06821 A12 2.11296 -0.00073 0.00000 -0.00545 -0.00651 2.10645 A13 2.09968 -0.00041 0.00000 -0.01109 -0.01184 2.08784 A14 2.08095 -0.00028 0.00000 -0.00358 -0.00453 2.07642 A15 2.01877 -0.00085 0.00000 -0.01559 -0.01651 2.00226 A16 2.10066 -0.00050 0.00000 -0.01206 -0.01263 2.08802 A17 2.07704 -0.00021 0.00000 -0.00178 -0.00262 2.07443 A18 2.01717 -0.00069 0.00000 -0.01470 -0.01549 2.00169 D1 -0.25424 -0.00197 0.00000 -0.04055 -0.04027 -0.29451 D2 -2.93697 0.00171 0.00000 0.03220 0.03200 -2.90498 D3 3.13418 0.00055 0.00000 0.01810 0.01844 -3.13057 D4 0.45144 0.00424 0.00000 0.09085 0.09071 0.54215 D5 0.24684 0.00231 0.00000 0.04570 0.04543 0.29226 D6 2.94418 -0.00173 0.00000 -0.03484 -0.03457 2.90962 D7 3.14159 -0.00022 0.00000 -0.01292 -0.01324 3.12835 D8 -0.44425 -0.00426 0.00000 -0.09345 -0.09323 -0.53748 D9 0.24322 0.00233 0.00000 0.04681 0.04657 0.28978 D10 2.93816 -0.00176 0.00000 -0.03328 -0.03302 2.90515 D11 3.13766 -0.00020 0.00000 -0.01186 -0.01216 3.12550 D12 -0.45058 -0.00429 0.00000 -0.09194 -0.09174 -0.54232 D13 -0.25763 -0.00193 0.00000 -0.03948 -0.03920 -0.29683 D14 -2.94092 0.00168 0.00000 0.03402 0.03383 -2.90709 D15 3.13108 0.00060 0.00000 0.01921 0.01957 -3.13254 D16 0.44778 0.00421 0.00000 0.09272 0.09260 0.54038 Item Value Threshold Converged? Maximum Force 0.006123 0.000450 NO RMS Force 0.001776 0.000300 NO Maximum Displacement 0.060903 0.001800 NO RMS Displacement 0.020790 0.001200 NO Predicted change in Energy=-2.998612D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524032 -2.687325 -2.015287 2 1 0 2.594752 -2.772961 -1.963190 3 6 0 0.758681 -3.368557 -1.082551 4 1 0 1.200411 -4.165338 -0.512577 5 1 0 -0.296424 -3.470405 -1.253565 6 6 0 0.977906 -1.648774 -2.751080 7 1 0 1.587443 -1.122048 -3.461891 8 1 0 -0.068376 -1.676223 -2.988142 9 6 0 0.037064 -0.907341 -0.379342 10 1 0 -1.034206 -0.831972 -0.437822 11 6 0 0.799376 -0.220178 -1.308784 12 1 0 0.350953 0.568074 -1.885030 13 1 0 1.852722 -0.106051 -1.135161 14 6 0 0.587592 -1.940081 0.362060 15 1 0 -0.021714 -2.467377 1.072713 16 1 0 1.632332 -1.901927 0.607949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075402 0.000000 3 C 1.385581 2.121654 0.000000 4 H 2.132460 2.446870 1.074641 0.000000 5 H 2.123086 3.057596 1.073716 1.809008 0.000000 6 C 1.385003 2.121027 2.406181 3.375425 2.680449 7 H 2.132318 2.446689 3.375635 4.255568 3.733690 8 H 2.122389 3.057059 2.679421 3.732818 2.505963 9 C 2.838262 3.539898 2.659477 3.462032 2.728512 10 H 3.532041 4.389023 3.172442 4.013780 2.858512 11 C 2.666662 3.188780 3.156760 4.044633 3.430423 12 H 3.462759 4.025326 4.038227 5.001039 4.138497 13 H 2.746931 2.889402 3.441459 4.158236 3.993961 14 C 2.662156 3.182635 2.038803 2.468260 2.394498 15 H 3.460267 4.019450 2.462987 2.624844 2.548157 16 H 2.740428 2.880226 2.402511 2.562258 3.105714 6 7 8 9 10 6 C 0.000000 7 H 1.074350 0.000000 8 H 1.073153 1.809223 0.000000 9 C 2.657076 3.457150 2.721789 0.000000 10 H 3.172842 4.012752 2.854771 1.075510 0.000000 11 C 2.037886 2.463795 2.386065 1.384621 2.120116 12 H 2.461204 2.621432 2.535658 2.131308 2.444014 13 H 2.399269 2.552703 3.096707 2.123662 3.057384 14 C 3.151008 4.036271 3.423999 1.385391 2.120837 15 H 4.036180 4.996192 4.137468 2.132048 2.445692 16 H 3.431536 4.144131 3.984371 2.123399 3.057592 11 12 13 14 15 11 C 0.000000 12 H 1.074469 0.000000 13 H 1.073641 1.808883 0.000000 14 C 2.407206 3.375834 2.684379 0.000000 15 H 3.375740 4.254538 3.736854 1.074394 0.000000 16 H 2.682528 3.736011 2.512404 1.073964 1.808759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.390038 0.046455 0.292943 2 1 0 1.774954 0.058648 1.297024 3 6 0 1.025648 -1.169611 -0.262250 4 1 0 1.373741 -2.083157 0.183977 5 1 0 0.852350 -1.224488 -1.320467 6 6 0 0.941734 1.235103 -0.258757 7 1 0 1.222885 2.169732 0.190301 8 1 0 0.760726 1.279794 -1.315590 9 6 0 -1.385159 -0.047211 -0.294627 10 1 0 -1.759038 -0.061976 -1.302951 11 6 0 -1.028019 1.170282 0.259752 12 1 0 -1.368415 2.081754 -0.196136 13 1 0 -0.865568 1.231591 1.319260 14 6 0 -0.942992 -1.235418 0.263909 15 1 0 -1.223567 -2.170303 -0.185079 16 1 0 -0.775567 -1.279196 1.323839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5944885 4.0583019 2.4929222 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2598710428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) (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) 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 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= 4895564. SCF Done: E(RHF) = -231.618478124 A.U. after 11 cycles Convg = 0.9245D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001039511 -0.006671324 -0.006947653 2 1 0.000097726 0.000002567 0.000064959 3 6 0.000843185 0.003756406 0.002770165 4 1 -0.000052945 -0.000642043 -0.000060302 5 1 0.000430102 -0.002232512 -0.000522660 6 6 0.000615213 0.002438960 0.003640785 7 1 0.000070640 -0.000145547 -0.000948125 8 1 0.000390693 -0.000873568 -0.002726961 9 6 -0.001199186 0.007312320 0.007782248 10 1 -0.000090207 -0.000044187 -0.000017391 11 6 -0.000491113 -0.003581235 -0.002562948 12 1 0.000025882 0.000915354 0.000221547 13 1 -0.000332030 0.001879493 0.000496251 14 6 -0.000500708 -0.002539335 -0.003811526 15 1 -0.000161885 0.000110857 0.000860140 16 1 -0.000684879 0.000313795 0.001761472 ------------------------------------------------------------------- Cartesian Forces: Max 0.007782248 RMS 0.002568461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002528977 RMS 0.000792163 Search for a saddle point. Step number 7 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04716 0.00886 0.01114 0.01386 0.01463 Eigenvalues --- 0.01681 0.01980 0.02110 0.02164 0.02196 Eigenvalues --- 0.02465 0.02677 0.03410 0.03526 0.04240 Eigenvalues --- 0.04540 0.06883 0.09714 0.09832 0.10270 Eigenvalues --- 0.11300 0.11442 0.11586 0.11802 0.14754 Eigenvalues --- 0.14987 0.17268 0.17589 0.27013 0.36184 Eigenvalues --- 0.36275 0.37119 0.37858 0.38137 0.38984 Eigenvalues --- 0.39069 0.39376 0.39773 0.39895 0.44358 Eigenvalues --- 0.45738 0.504161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00005 0.13647 -0.13882 0.01199 0.12549 R6 R7 R8 R9 R10 1 -0.02864 -0.09983 0.02887 0.00117 0.00978 R11 R12 R13 R14 R15 1 -0.10816 -0.35974 -0.12490 -0.15448 -0.14796 R16 R17 R18 R19 R20 1 0.03154 -0.14379 -0.00012 -0.00866 0.12041 R21 R22 R23 R24 R25 1 0.37505 0.14714 0.13817 0.13722 -0.03593 R26 R27 R28 R29 R30 1 0.13064 0.00015 -0.13871 0.13679 -0.00140 R31 R32 R33 A1 A2 1 -0.00852 -0.00041 0.00991 -0.02459 0.02416 A3 A4 A5 A6 A7 1 -0.00065 -0.03797 -0.07664 -0.02162 0.04513 A8 A9 A10 A11 A12 1 0.08511 0.01550 0.02413 -0.02501 0.00250 A13 A14 A15 A16 A17 1 0.04156 0.08130 0.01961 -0.03914 -0.07660 A18 D1 D2 D3 D4 1 -0.02235 -0.19285 0.09401 -0.19304 0.09382 D5 D6 D7 D8 D9 1 -0.20687 0.10235 -0.21505 0.09417 -0.20697 D10 D11 D12 D13 D14 1 0.09569 -0.20529 0.09736 -0.19937 0.09156 D15 D16 1 -0.20947 0.08146 RFO step: Lambda0=3.466774676D-08 Lambda=-1.56881895D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01885496 RMS(Int)= 0.00040569 Iteration 2 RMS(Cart)= 0.00033264 RMS(Int)= 0.00025785 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03221 0.00010 0.00000 0.00070 0.00070 2.03292 R2 2.61837 -0.00003 0.00000 0.00634 0.00650 2.62487 R3 2.61728 0.00011 0.00000 0.00748 0.00759 2.62486 R4 5.36354 0.00253 0.00000 0.07184 0.07158 5.43512 R5 5.03926 0.00068 0.00000 0.01650 0.01638 5.05564 R6 5.19095 0.00093 0.00000 0.05045 0.05053 5.24147 R7 5.03074 0.00095 0.00000 0.02491 0.02471 5.05545 R8 5.17866 0.00117 0.00000 0.06272 0.06278 5.24143 R9 2.03078 0.00032 0.00000 0.00213 0.00202 2.03279 R10 2.02903 -0.00004 0.00000 0.00091 0.00097 2.03000 R11 5.02568 0.00092 0.00000 0.02971 0.02942 5.05511 R12 3.85278 -0.00086 0.00000 -0.03372 -0.03349 3.81929 R13 4.65437 0.00043 0.00000 -0.01062 -0.01042 4.64396 R14 4.54009 -0.00110 0.00000 -0.01821 -0.01832 4.52177 R15 4.66433 0.00017 0.00000 -0.02051 -0.02032 4.64401 R16 5.15614 0.00142 0.00000 0.08423 0.08437 5.24051 R17 4.52495 -0.00087 0.00000 -0.00340 -0.00357 4.52137 R18 2.03023 0.00037 0.00000 0.00264 0.00254 2.03277 R19 2.02797 0.00003 0.00000 0.00181 0.00186 2.02982 R20 5.02115 0.00105 0.00000 0.03397 0.03373 5.05488 R21 3.85105 -0.00079 0.00000 -0.03166 -0.03144 3.81961 R22 4.65100 0.00038 0.00000 -0.00596 -0.00582 4.64518 R23 4.53396 -0.00068 0.00000 -0.01163 -0.01171 4.52225 R24 4.65590 0.00038 0.00000 -0.01067 -0.01052 4.64538 R25 5.14344 0.00160 0.00000 0.09473 0.09489 5.23832 R26 4.50901 -0.00038 0.00000 0.01166 0.01150 4.52051 R27 2.03242 0.00009 0.00000 0.00055 0.00055 2.03296 R28 2.61656 0.00014 0.00000 0.00811 0.00824 2.62479 R29 2.61801 -0.00007 0.00000 0.00662 0.00677 2.62478 R30 2.03045 0.00032 0.00000 0.00247 0.00239 2.03284 R31 2.02889 0.00007 0.00000 0.00102 0.00104 2.02993 R32 2.03031 0.00036 0.00000 0.00269 0.00257 2.03288 R33 2.02950 0.00003 0.00000 0.00046 0.00050 2.03000 A1 2.06940 -0.00007 0.00000 -0.00566 -0.00584 2.06356 A2 2.06922 -0.00001 0.00000 -0.00552 -0.00571 2.06351 A3 2.10423 -0.00023 0.00000 -0.00159 -0.00230 2.10193 A4 2.08808 -0.00010 0.00000 -0.01001 -0.01023 2.07786 A5 2.07397 -0.00010 0.00000 0.00070 0.00024 2.07421 A6 2.00212 -0.00047 0.00000 -0.01424 -0.01461 1.98751 A7 2.08910 -0.00008 0.00000 -0.01052 -0.01085 2.07825 A8 2.07444 -0.00011 0.00000 0.00005 -0.00050 2.07394 A9 2.00373 -0.00051 0.00000 -0.01588 -0.01636 1.98737 A10 2.06816 -0.00001 0.00000 -0.00483 -0.00501 2.06314 A11 2.06821 -0.00004 0.00000 -0.00479 -0.00495 2.06326 A12 2.10645 -0.00026 0.00000 -0.00320 -0.00395 2.10250 A13 2.08784 -0.00012 0.00000 -0.00955 -0.00989 2.07795 A14 2.07642 -0.00011 0.00000 -0.00155 -0.00203 2.07439 A15 2.00226 -0.00049 0.00000 -0.01478 -0.01527 1.98698 A16 2.08802 -0.00014 0.00000 -0.01005 -0.01027 2.07775 A17 2.07443 -0.00009 0.00000 0.00035 -0.00007 2.07436 A18 2.00169 -0.00044 0.00000 -0.01383 -0.01423 1.98746 D1 -0.29451 -0.00076 0.00000 -0.02378 -0.02361 -0.31812 D2 -2.90498 0.00077 0.00000 0.02889 0.02877 -2.87621 D3 -3.13057 0.00035 0.00000 0.02428 0.02453 -3.10604 D4 0.54215 0.00188 0.00000 0.07695 0.07691 0.61906 D5 0.29226 0.00086 0.00000 0.02718 0.02700 0.31926 D6 2.90962 -0.00077 0.00000 -0.03252 -0.03235 2.87727 D7 3.12835 -0.00027 0.00000 -0.02090 -0.02116 3.10719 D8 -0.53748 -0.00189 0.00000 -0.08059 -0.08051 -0.61799 D9 0.28978 0.00087 0.00000 0.02934 0.02918 0.31896 D10 2.90515 -0.00076 0.00000 -0.02891 -0.02874 2.87641 D11 3.12550 -0.00023 0.00000 -0.01877 -0.01902 3.10648 D12 -0.54232 -0.00186 0.00000 -0.07701 -0.07693 -0.61925 D13 -0.29683 -0.00073 0.00000 -0.02163 -0.02145 -0.31828 D14 -2.90709 0.00077 0.00000 0.03086 0.03075 -2.87634 D15 -3.13254 0.00037 0.00000 0.02648 0.02676 -3.10578 D16 0.54038 0.00186 0.00000 0.07897 0.07896 0.61934 Item Value Threshold Converged? Maximum Force 0.002529 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.053075 0.001800 NO RMS Displacement 0.018903 0.001200 NO Predicted change in Energy=-8.385132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521562 -2.700535 -2.031607 2 1 0 2.592798 -2.785103 -1.980725 3 6 0 0.763901 -3.363238 -1.074448 4 1 0 1.216329 -4.158665 -0.508981 5 1 0 -0.287973 -3.496296 -1.247153 6 6 0 0.979397 -1.641579 -2.748574 7 1 0 1.595661 -1.123299 -3.461825 8 1 0 -0.060296 -1.675740 -3.016228 9 6 0 0.039202 -0.889329 -0.359980 10 1 0 -1.032046 -0.804912 -0.411388 11 6 0 0.796726 -0.226391 -1.317027 12 1 0 0.344387 0.569391 -1.882117 13 1 0 1.848538 -0.093000 -1.144427 14 6 0 0.580821 -1.948399 0.357150 15 1 0 -0.036653 -2.467039 1.069176 16 1 0 1.620189 -1.914349 0.626456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075773 0.000000 3 C 1.389020 2.121424 0.000000 4 H 2.130188 2.438723 1.075709 0.000000 5 H 2.126740 3.056593 1.074230 1.801820 0.000000 6 C 1.389017 2.121391 2.411067 3.377519 2.701938 7 H 2.130419 2.439167 3.377679 4.251662 3.752861 8 H 2.126489 3.056446 2.701381 3.752463 2.548704 9 C 2.876142 3.569541 2.675047 3.477986 2.773156 10 H 3.569231 4.418537 3.195325 4.038858 2.914738 11 C 2.675332 3.195837 3.146384 4.036309 3.445829 12 H 3.478577 4.039518 4.036568 5.000030 4.163276 13 H 2.773669 2.915602 3.446126 4.163305 4.019659 14 C 2.675231 3.195901 2.021079 2.457505 2.392608 15 H 3.478133 4.039440 2.457475 2.630997 2.547138 16 H 2.773647 2.915746 2.392819 2.547405 3.107096 6 7 8 9 10 6 C 0.000000 7 H 1.075696 0.000000 8 H 1.074136 1.801649 0.000000 9 C 2.674925 3.478325 2.772002 0.000000 10 H 3.195051 4.038735 2.913388 1.075798 0.000000 11 C 2.021250 2.458230 2.392150 1.388982 2.121150 12 H 2.458124 2.631798 2.547663 2.130235 2.438508 13 H 2.393071 2.548685 3.106823 2.126780 3.056457 14 C 3.146191 4.036739 3.444568 1.388976 2.121215 15 H 4.035958 5.000006 4.161399 2.130120 2.438348 16 H 3.446135 4.164181 4.018720 2.126791 3.056521 11 12 13 14 15 11 C 0.000000 12 H 1.075734 0.000000 13 H 1.074194 1.801505 0.000000 14 C 2.411389 3.377792 2.702655 0.000000 15 H 3.377720 4.251497 3.753671 1.075752 0.000000 16 H 2.702670 3.753608 2.550585 1.074231 1.801830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.410747 0.001753 0.279622 2 1 0 1.798950 0.002362 1.282910 3 6 0 0.978788 -1.204374 -0.257078 4 1 0 1.303317 -2.124108 0.196705 5 1 0 0.824124 -1.273780 -1.317848 6 6 0 0.975782 1.206691 -0.257313 7 1 0 1.298649 2.127551 0.195342 8 1 0 0.820084 1.274921 -1.317913 9 6 0 -1.410546 -0.001686 -0.279377 10 1 0 -1.798307 -0.002039 -1.282863 11 6 0 -0.978866 1.204519 0.257271 12 1 0 -1.303851 2.124251 -0.196252 13 1 0 -0.824380 1.274228 1.318010 14 6 0 -0.975796 -1.206868 0.257076 15 1 0 -1.298031 -2.127242 -0.197147 16 1 0 -0.821210 -1.276355 1.317853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925212 4.0365828 2.4745567 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8269070524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) (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) 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 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= 4895564. SCF Done: E(RHF) = -231.619315835 A.U. after 12 cycles Convg = 0.9740D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000096790 -0.000293442 -0.000377361 2 1 0.000027005 -0.000120399 -0.000113891 3 6 0.000091490 0.000215186 0.000122748 4 1 0.000059573 -0.000114690 0.000132189 5 1 0.000044391 -0.000159471 -0.000019795 6 6 0.000047348 0.000063019 0.000233938 7 1 0.000127642 0.000149997 -0.000055389 8 1 -0.000003085 -0.000039775 -0.000210945 9 6 0.000008605 0.000375559 0.000338248 10 1 -0.000024564 0.000113885 0.000125461 11 6 -0.000013877 -0.000156509 -0.000075055 12 1 -0.000098524 0.000059527 -0.000151710 13 1 0.000001700 0.000113871 0.000032118 14 6 -0.000045922 -0.000119146 -0.000200160 15 1 -0.000071394 -0.000107961 0.000082057 16 1 -0.000053598 0.000020350 0.000137545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377361 RMS 0.000145357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165885 RMS 0.000081339 Search for a saddle point. Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04684 0.00892 0.01118 0.01385 0.01461 Eigenvalues --- 0.01673 0.01973 0.02104 0.02154 0.02185 Eigenvalues --- 0.02495 0.02668 0.03389 0.03499 0.04233 Eigenvalues --- 0.04502 0.06687 0.09437 0.09522 0.10163 Eigenvalues --- 0.11174 0.11310 0.11472 0.11700 0.14648 Eigenvalues --- 0.14873 0.17189 0.17563 0.26953 0.36116 Eigenvalues --- 0.36206 0.37062 0.37833 0.38086 0.38950 Eigenvalues --- 0.39067 0.39364 0.39755 0.39881 0.44205 Eigenvalues --- 0.45698 0.502211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00005 0.13711 -0.13913 0.01225 0.12747 R6 R7 R8 R9 R10 1 -0.02753 -0.10146 0.02883 0.00042 0.01001 R11 R12 R13 R14 R15 1 -0.11045 -0.36079 -0.12394 -0.15511 -0.14684 R16 R17 R18 R19 R20 1 0.03194 -0.14493 0.00064 -0.00884 0.12281 R21 R22 R23 R24 R25 1 0.37556 0.14626 0.13830 0.13594 -0.03482 R26 R27 R28 R29 R30 1 0.13186 0.00015 -0.13939 0.13745 -0.00081 R31 R32 R33 A1 A2 1 -0.00837 -0.00100 0.00990 -0.02453 0.02383 A3 A4 A5 A6 A7 1 -0.00067 -0.04206 -0.08119 -0.02642 0.04998 A8 A9 A10 A11 A12 1 0.09071 0.02132 0.02412 -0.02468 0.00228 A13 A14 A15 A16 A17 1 0.04642 0.08623 0.02524 -0.04341 -0.08095 A18 D1 D2 D3 D4 1 -0.02727 -0.19038 0.09391 -0.19079 0.09350 D5 D6 D7 D8 D9 1 -0.20382 0.10154 -0.21299 0.09236 -0.20413 D10 D11 D12 D13 D14 1 0.09468 -0.20363 0.09517 -0.19711 0.09109 D15 D16 1 -0.20728 0.08092 RFO step: Lambda0=3.001350626D-08 Lambda=-1.27318950D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269095 RMS(Int)= 0.00000379 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03292 0.00003 0.00000 0.00019 0.00019 2.03311 R2 2.62487 0.00005 0.00000 0.00058 0.00058 2.62545 R3 2.62486 0.00003 0.00000 0.00081 0.00081 2.62567 R4 5.43512 0.00009 0.00000 0.00521 0.00520 5.44032 R5 5.05564 0.00007 0.00000 0.00197 0.00196 5.05761 R6 5.24147 0.00010 0.00000 0.00506 0.00506 5.24654 R7 5.05545 0.00008 0.00000 0.00261 0.00261 5.05806 R8 5.24143 0.00011 0.00000 0.00543 0.00543 5.24687 R9 2.03279 0.00015 0.00000 0.00044 0.00043 2.03323 R10 2.03000 0.00001 0.00000 0.00009 0.00009 2.03009 R11 5.05511 0.00011 0.00000 0.00294 0.00293 5.05804 R12 3.81929 -0.00006 0.00000 -0.00172 -0.00172 3.81757 R13 4.64396 0.00003 0.00000 -0.00114 -0.00114 4.64281 R14 4.52177 -0.00011 0.00000 -0.00177 -0.00177 4.52000 R15 4.64401 0.00005 0.00000 -0.00114 -0.00114 4.64287 R16 5.24051 0.00012 0.00000 0.00628 0.00628 5.24679 R17 4.52137 -0.00011 0.00000 -0.00138 -0.00138 4.51999 R18 2.03277 0.00017 0.00000 0.00045 0.00045 2.03322 R19 2.02982 0.00007 0.00000 0.00029 0.00029 2.03011 R20 5.05488 0.00009 0.00000 0.00277 0.00277 5.05764 R21 3.81961 -0.00006 0.00000 -0.00280 -0.00279 3.81682 R22 4.64518 0.00002 0.00000 -0.00292 -0.00291 4.64227 R23 4.52225 -0.00010 0.00000 -0.00241 -0.00241 4.51984 R24 4.64538 0.00003 0.00000 -0.00316 -0.00315 4.64223 R25 5.23832 0.00015 0.00000 0.00837 0.00837 5.24669 R26 4.52051 -0.00009 0.00000 -0.00052 -0.00052 4.51999 R27 2.03296 0.00003 0.00000 0.00016 0.00016 2.03312 R28 2.62479 0.00005 0.00000 0.00089 0.00089 2.62569 R29 2.62478 0.00008 0.00000 0.00067 0.00067 2.62545 R30 2.03284 0.00016 0.00000 0.00040 0.00040 2.03325 R31 2.02993 0.00005 0.00000 0.00016 0.00016 2.03009 R32 2.03288 0.00013 0.00000 0.00038 0.00038 2.03326 R33 2.03000 0.00001 0.00000 0.00008 0.00008 2.03009 A1 2.06356 -0.00006 0.00000 -0.00065 -0.00065 2.06292 A2 2.06351 -0.00005 0.00000 -0.00054 -0.00054 2.06297 A3 2.10193 0.00010 0.00000 0.00094 0.00094 2.10287 A4 2.07786 0.00005 0.00000 -0.00046 -0.00046 2.07739 A5 2.07421 -0.00003 0.00000 0.00044 0.00044 2.07466 A6 1.98751 -0.00004 0.00000 -0.00119 -0.00119 1.98632 A7 2.07825 0.00001 0.00000 -0.00089 -0.00088 2.07737 A8 2.07394 0.00001 0.00000 0.00059 0.00059 2.07453 A9 1.98737 -0.00002 0.00000 -0.00113 -0.00113 1.98624 A10 2.06314 -0.00002 0.00000 -0.00030 -0.00030 2.06284 A11 2.06326 -0.00004 0.00000 -0.00045 -0.00045 2.06281 A12 2.10250 0.00005 0.00000 0.00052 0.00052 2.10301 A13 2.07795 0.00002 0.00000 -0.00063 -0.00063 2.07733 A14 2.07439 -0.00003 0.00000 0.00019 0.00019 2.07458 A15 1.98698 0.00001 0.00000 -0.00072 -0.00073 1.98626 A16 2.07775 0.00005 0.00000 -0.00042 -0.00042 2.07733 A17 2.07436 -0.00003 0.00000 0.00034 0.00034 2.07471 A18 1.98746 -0.00004 0.00000 -0.00109 -0.00109 1.98638 D1 -0.31812 0.00005 0.00000 0.00227 0.00227 -0.31585 D2 -2.87621 0.00009 0.00000 0.00488 0.00487 -2.87133 D3 -3.10604 0.00009 0.00000 0.00317 0.00318 -3.10287 D4 0.61906 0.00013 0.00000 0.00578 0.00578 0.62484 D5 0.31926 -0.00008 0.00000 -0.00312 -0.00312 0.31614 D6 2.87727 -0.00009 0.00000 -0.00611 -0.00611 2.87116 D7 3.10719 -0.00013 0.00000 -0.00404 -0.00405 3.10314 D8 -0.61799 -0.00013 0.00000 -0.00703 -0.00703 -0.62502 D9 0.31896 -0.00009 0.00000 -0.00269 -0.00269 0.31627 D10 2.87641 -0.00008 0.00000 -0.00505 -0.00505 2.87136 D11 3.10648 -0.00010 0.00000 -0.00351 -0.00351 3.10297 D12 -0.61925 -0.00010 0.00000 -0.00587 -0.00587 -0.62513 D13 -0.31828 0.00005 0.00000 0.00242 0.00242 -0.31587 D14 -2.87634 0.00009 0.00000 0.00492 0.00492 -2.87143 D15 -3.10578 0.00006 0.00000 0.00320 0.00321 -3.10257 D16 0.61934 0.00010 0.00000 0.00571 0.00571 0.62505 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.007714 0.001800 NO RMS Displacement 0.002692 0.001200 NO Predicted change in Energy=-6.352255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521050 -2.701680 -2.032878 2 1 0 2.592314 -2.788491 -1.984254 3 6 0 0.764616 -3.363313 -1.073568 4 1 0 1.218334 -4.158248 -0.508004 5 1 0 -0.287172 -3.498793 -1.245192 6 6 0 0.980115 -1.640594 -2.748453 7 1 0 1.598152 -1.122015 -3.460310 8 1 0 -0.058867 -1.674058 -3.019549 9 6 0 0.039401 -0.888045 -0.358519 10 1 0 -1.031864 -0.801252 -0.407306 11 6 0 0.795944 -0.226567 -1.318038 12 1 0 0.342281 0.568454 -1.883542 13 1 0 1.847713 -0.091051 -1.146307 14 6 0 0.579991 -1.949087 0.357156 15 1 0 -0.038404 -2.467719 1.068694 16 1 0 1.618941 -1.916027 0.628370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389326 2.121379 0.000000 4 H 2.130368 2.437902 1.075938 0.000000 5 H 2.127324 3.056499 1.074276 1.801354 0.000000 6 C 1.389446 2.121521 2.412352 3.378600 2.705312 7 H 2.130457 2.438081 3.378571 4.251951 3.756365 8 H 2.127360 3.056559 2.705282 3.756368 2.555411 9 C 2.878895 3.573804 2.676599 3.479433 2.776481 10 H 3.573721 4.423861 3.199282 4.042642 2.921189 11 C 2.676371 3.199101 3.146414 4.036420 3.447595 12 H 3.479306 4.042508 4.036486 5.000129 4.164878 13 H 2.776347 2.921090 3.447621 4.164810 4.022465 14 C 2.676612 3.199413 2.020171 2.456904 2.391878 15 H 3.479423 4.042779 2.456871 2.631208 2.545401 16 H 2.776522 2.921378 2.391882 2.545464 3.106227 6 7 8 9 10 6 C 0.000000 7 H 1.075935 0.000000 8 H 1.074288 1.801314 0.000000 9 C 2.676389 3.479304 2.776428 0.000000 10 H 3.198988 4.042364 2.921015 1.075882 0.000000 11 C 2.019772 2.456562 2.391876 1.389455 2.121456 12 H 2.456583 2.630798 2.545642 2.130451 2.437959 13 H 2.391795 2.545541 3.106444 2.127393 3.056546 14 C 3.146438 4.036551 3.447595 1.389330 2.121321 15 H 4.036351 5.000112 4.164619 2.130343 2.437756 16 H 3.447737 4.165116 4.022549 2.127355 3.056487 11 12 13 14 15 11 C 0.000000 12 H 1.075947 0.000000 13 H 1.074279 1.801329 0.000000 14 C 2.412464 3.378645 2.705517 0.000000 15 H 3.378667 4.251937 3.756624 1.075955 0.000000 16 H 2.705569 3.756621 2.555847 1.074275 1.801400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.412386 -0.000145 -0.277773 2 1 0 -1.804173 -0.000142 -1.279777 3 6 0 -0.976775 -1.206280 0.256743 4 1 0 -1.300367 -2.126074 -0.198129 5 1 0 -0.822364 -1.277894 1.317450 6 6 0 -0.976806 1.206072 0.256896 7 1 0 -1.300673 2.125876 -0.197754 8 1 0 -0.822601 1.277517 1.317656 9 6 0 1.412420 0.000160 0.277658 10 1 0 1.804088 0.000258 1.279715 11 6 0 0.976530 1.206338 -0.256869 12 1 0 1.300201 2.126158 0.197918 13 1 0 0.822220 1.277903 -1.317597 14 6 0 0.977052 -1.206126 -0.256726 15 1 0 1.300796 -2.125779 0.198365 16 1 0 0.822661 -1.277944 -1.317421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903830 4.0348127 2.4720375 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7661761793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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) (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) 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= 4895564. SCF Done: E(RHF) = -231.619322338 A.U. after 13 cycles Convg = 0.4568D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067227 -0.000019993 0.000004405 2 1 -0.000023291 0.000002801 -0.000010363 3 6 -0.000020139 0.000020762 -0.000140957 4 1 0.000049989 -0.000013483 0.000013609 5 1 0.000027110 -0.000000965 -0.000011430 6 6 -0.000053587 -0.000044114 0.000085631 7 1 0.000059505 -0.000000797 -0.000014822 8 1 0.000028220 -0.000015426 0.000000989 9 6 0.000039243 -0.000022995 0.000003932 10 1 0.000025560 0.000013630 0.000008416 11 6 0.000034880 -0.000098386 0.000053239 12 1 -0.000050460 0.000016682 -0.000000259 13 1 -0.000024831 0.000007883 0.000018482 14 6 0.000040187 0.000138597 -0.000016471 15 1 -0.000039006 0.000001241 0.000005260 16 1 -0.000026152 0.000014562 0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140957 RMS 0.000043563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102184 RMS 0.000031586 Search for a saddle point. Step number 9 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 Eigenvalues --- -0.04701 0.00865 0.01117 0.01383 0.01456 Eigenvalues --- 0.01626 0.01971 0.02103 0.02154 0.02184 Eigenvalues --- 0.02483 0.02669 0.03389 0.03496 0.04235 Eigenvalues --- 0.04527 0.06669 0.09423 0.09502 0.10152 Eigenvalues --- 0.11166 0.11301 0.11468 0.11693 0.14646 Eigenvalues --- 0.14871 0.17179 0.17572 0.26950 0.36111 Eigenvalues --- 0.36204 0.37059 0.37832 0.38057 0.38950 Eigenvalues --- 0.39067 0.39364 0.39753 0.39882 0.44196 Eigenvalues --- 0.45694 0.502071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00003 0.13687 -0.13952 0.00640 0.12572 R6 R7 R8 R9 R10 1 -0.03395 -0.10388 0.02210 0.00008 0.01011 R11 R12 R13 R14 R15 1 -0.11323 -0.35839 -0.12197 -0.15423 -0.14453 R16 R17 R18 R19 R20 1 0.02398 -0.14477 0.00041 -0.00889 0.11995 R21 R22 R23 R24 R25 1 0.37826 0.14945 0.13958 0.13954 -0.04540 R26 R27 R28 R29 R30 1 0.13086 0.00020 -0.13983 0.13717 -0.00099 R31 R32 R33 A1 A2 1 -0.00830 -0.00126 0.01001 -0.02405 0.02435 A3 A4 A5 A6 A7 1 -0.00120 -0.04088 -0.08179 -0.02574 0.05184 A8 A9 A10 A11 A12 1 0.09026 0.02236 0.02437 -0.02442 0.00219 A13 A14 A15 A16 A17 1 0.04798 0.08605 0.02592 -0.04234 -0.08143 A18 D1 D2 D3 D4 1 -0.02659 -0.19220 0.08829 -0.19425 0.08624 D5 D6 D7 D8 D9 1 -0.20006 0.10843 -0.20762 0.10087 -0.20091 D10 D11 D12 D13 D14 1 0.10052 -0.19907 0.10236 -0.19912 0.08524 D15 D16 1 -0.21066 0.07371 RFO step: Lambda0=4.844190326D-08 Lambda=-3.06606308D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035727 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00002 0.00000 -0.00005 -0.00005 2.03306 R2 2.62545 -0.00010 0.00000 -0.00004 -0.00004 2.62540 R3 2.62567 -0.00008 0.00000 -0.00027 -0.00027 2.62540 R4 5.44032 0.00001 0.00000 0.00012 0.00012 5.44045 R5 5.05761 -0.00003 0.00000 0.00057 0.00057 5.05818 R6 5.24654 0.00000 0.00000 0.00141 0.00141 5.24795 R7 5.05806 -0.00002 0.00000 0.00015 0.00015 5.05822 R8 5.24687 -0.00001 0.00000 0.00087 0.00087 5.24774 R9 2.03323 0.00002 0.00000 0.00006 0.00006 2.03329 R10 2.03009 -0.00003 0.00000 -0.00006 -0.00006 2.03003 R11 5.05804 -0.00001 0.00000 0.00010 0.00010 5.05814 R12 3.81757 0.00004 0.00000 0.00026 0.00026 3.81783 R13 4.64281 0.00003 0.00000 0.00043 0.00043 4.64325 R14 4.52000 0.00002 0.00000 0.00095 0.00095 4.52095 R15 4.64287 0.00003 0.00000 0.00027 0.00027 4.64315 R16 5.24679 -0.00001 0.00000 0.00080 0.00080 5.24759 R17 4.51999 0.00002 0.00000 0.00090 0.00090 4.52090 R18 2.03322 0.00003 0.00000 0.00009 0.00009 2.03331 R19 2.03011 -0.00003 0.00000 -0.00008 -0.00008 2.03004 R20 5.05764 -0.00002 0.00000 0.00048 0.00048 5.05812 R21 3.81682 0.00001 0.00000 0.00100 0.00100 3.81782 R22 4.64227 0.00002 0.00000 0.00061 0.00061 4.64288 R23 4.51984 0.00001 0.00000 0.00129 0.00129 4.52113 R24 4.64223 0.00002 0.00000 0.00060 0.00060 4.64283 R25 5.24669 0.00000 0.00000 0.00109 0.00109 5.24777 R26 4.51999 0.00000 0.00000 0.00102 0.00102 4.52101 R27 2.03312 -0.00002 0.00000 -0.00006 -0.00006 2.03306 R28 2.62569 -0.00009 0.00000 -0.00029 -0.00029 2.62540 R29 2.62545 -0.00010 0.00000 -0.00004 -0.00004 2.62542 R30 2.03325 0.00002 0.00000 0.00006 0.00006 2.03331 R31 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03003 R32 2.03326 0.00001 0.00000 0.00003 0.00003 2.03329 R33 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03002 A1 2.06292 0.00001 0.00000 -0.00007 -0.00007 2.06285 A2 2.06297 -0.00001 0.00000 -0.00012 -0.00012 2.06285 A3 2.10287 -0.00001 0.00000 0.00015 0.00015 2.10302 A4 2.07739 -0.00003 0.00000 -0.00033 -0.00033 2.07707 A5 2.07466 0.00001 0.00000 -0.00003 -0.00003 2.07463 A6 1.98632 0.00003 0.00000 0.00016 0.00016 1.98648 A7 2.07737 -0.00004 0.00000 -0.00034 -0.00035 2.07702 A8 2.07453 0.00000 0.00000 0.00019 0.00019 2.07472 A9 1.98624 0.00003 0.00000 0.00026 0.00026 1.98650 A10 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06282 A11 2.06281 0.00001 0.00000 0.00000 0.00000 2.06281 A12 2.10301 -0.00002 0.00000 0.00007 0.00007 2.10308 A13 2.07733 -0.00005 0.00000 -0.00034 -0.00034 2.07698 A14 2.07458 0.00000 0.00000 0.00012 0.00012 2.07470 A15 1.98626 0.00003 0.00000 0.00027 0.00027 1.98653 A16 2.07733 -0.00003 0.00000 -0.00030 -0.00030 2.07703 A17 2.07471 0.00001 0.00000 -0.00007 -0.00007 2.07464 A18 1.98638 0.00002 0.00000 0.00011 0.00011 1.98648 D1 -0.31585 0.00001 0.00000 -0.00006 -0.00006 -0.31591 D2 -2.87133 -0.00001 0.00000 0.00025 0.00025 -2.87108 D3 -3.10287 0.00005 0.00000 0.00006 0.00006 -3.10280 D4 0.62484 0.00003 0.00000 0.00038 0.00038 0.62522 D5 0.31614 0.00000 0.00000 -0.00047 -0.00047 0.31567 D6 2.87116 -0.00001 0.00000 -0.00018 -0.00018 2.87098 D7 3.10314 -0.00003 0.00000 -0.00059 -0.00059 3.10256 D8 -0.62502 -0.00004 0.00000 -0.00030 -0.00030 -0.62532 D9 0.31627 0.00000 0.00000 -0.00059 -0.00059 0.31568 D10 2.87136 -0.00001 0.00000 -0.00042 -0.00042 2.87094 D11 3.10297 -0.00002 0.00000 -0.00042 -0.00042 3.10255 D12 -0.62513 -0.00003 0.00000 -0.00025 -0.00025 -0.62538 D13 -0.31587 0.00001 0.00000 -0.00008 -0.00008 -0.31595 D14 -2.87143 0.00000 0.00000 0.00036 0.00036 -2.87107 D15 -3.10257 0.00003 0.00000 -0.00024 -0.00024 -3.10281 D16 0.62505 0.00002 0.00000 0.00020 0.00020 0.62525 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001102 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.290768D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3894 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.8789 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6764 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7763 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6766 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7765 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0759 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R12 R(3,14) 2.0202 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4569 -DE/DX = 0.0 ! ! R14 R(3,16) 2.3919 -DE/DX = 0.0 ! ! R15 R(4,14) 2.4569 -DE/DX = 0.0 ! ! R16 R(5,9) 2.7765 -DE/DX = 0.0 ! ! R17 R(5,14) 2.3919 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0759 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6764 -DE/DX = 0.0 ! ! R21 R(6,11) 2.0198 -DE/DX = 0.0 ! ! R22 R(6,12) 2.4566 -DE/DX = 0.0 ! ! R23 R(6,13) 2.3918 -DE/DX = 0.0 ! ! R24 R(7,11) 2.4566 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7764 -DE/DX = 0.0 ! ! R26 R(8,11) 2.3919 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3895 -DE/DX = -0.0001 ! ! R29 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R30 R(11,12) 1.0759 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1963 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1996 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4855 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0259 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8692 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8077 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0245 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8616 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8031 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1923 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1902 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4939 -DE/DX = 0.0 ! ! A13 A(9,11,12) 119.0221 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8646 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8043 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.022 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8719 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8109 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.097 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5152 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7811 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8007 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 18.1135 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 164.5054 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 177.797 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -35.8112 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.121 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.5165 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.7872 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.8173 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -18.0977 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -164.5207 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -177.7644 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 35.8126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521050 -2.701680 -2.032878 2 1 0 2.592314 -2.788491 -1.984254 3 6 0 0.764616 -3.363313 -1.073568 4 1 0 1.218334 -4.158248 -0.508004 5 1 0 -0.287172 -3.498793 -1.245192 6 6 0 0.980115 -1.640594 -2.748453 7 1 0 1.598152 -1.122015 -3.460310 8 1 0 -0.058867 -1.674058 -3.019549 9 6 0 0.039401 -0.888045 -0.358519 10 1 0 -1.031864 -0.801252 -0.407306 11 6 0 0.795944 -0.226567 -1.318038 12 1 0 0.342281 0.568454 -1.883542 13 1 0 1.847713 -0.091051 -1.146307 14 6 0 0.579991 -1.949087 0.357156 15 1 0 -0.038404 -2.467719 1.068694 16 1 0 1.618941 -1.916027 0.628370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389326 2.121379 0.000000 4 H 2.130368 2.437902 1.075938 0.000000 5 H 2.127324 3.056499 1.074276 1.801354 0.000000 6 C 1.389446 2.121521 2.412352 3.378600 2.705312 7 H 2.130457 2.438081 3.378571 4.251951 3.756365 8 H 2.127360 3.056559 2.705282 3.756368 2.555411 9 C 2.878895 3.573804 2.676599 3.479433 2.776481 10 H 3.573721 4.423861 3.199282 4.042642 2.921189 11 C 2.676371 3.199101 3.146414 4.036420 3.447595 12 H 3.479306 4.042508 4.036486 5.000129 4.164878 13 H 2.776347 2.921090 3.447621 4.164810 4.022465 14 C 2.676612 3.199413 2.020171 2.456904 2.391878 15 H 3.479423 4.042779 2.456871 2.631208 2.545401 16 H 2.776522 2.921378 2.391882 2.545464 3.106227 6 7 8 9 10 6 C 0.000000 7 H 1.075935 0.000000 8 H 1.074288 1.801314 0.000000 9 C 2.676389 3.479304 2.776428 0.000000 10 H 3.198988 4.042364 2.921015 1.075882 0.000000 11 C 2.019772 2.456562 2.391876 1.389455 2.121456 12 H 2.456583 2.630798 2.545642 2.130451 2.437959 13 H 2.391795 2.545541 3.106444 2.127393 3.056546 14 C 3.146438 4.036551 3.447595 1.389330 2.121321 15 H 4.036351 5.000112 4.164619 2.130343 2.437756 16 H 3.447737 4.165116 4.022549 2.127355 3.056487 11 12 13 14 15 11 C 0.000000 12 H 1.075947 0.000000 13 H 1.074279 1.801329 0.000000 14 C 2.412464 3.378645 2.705517 0.000000 15 H 3.378667 4.251937 3.756624 1.075955 0.000000 16 H 2.705569 3.756621 2.555847 1.074275 1.801400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.412386 -0.000145 -0.277773 2 1 0 -1.804173 -0.000142 -1.279777 3 6 0 -0.976775 -1.206280 0.256743 4 1 0 -1.300367 -2.126074 -0.198129 5 1 0 -0.822364 -1.277894 1.317450 6 6 0 -0.976806 1.206072 0.256896 7 1 0 -1.300673 2.125876 -0.197754 8 1 0 -0.822601 1.277517 1.317656 9 6 0 1.412420 0.000160 0.277658 10 1 0 1.804088 0.000258 1.279715 11 6 0 0.976530 1.206338 -0.256869 12 1 0 1.300201 2.126158 0.197918 13 1 0 0.822220 1.277903 -1.317597 14 6 0 0.977052 -1.206126 -0.256726 15 1 0 1.300796 -2.125779 0.198365 16 1 0 0.822661 -1.277944 -1.317421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903830 4.0348127 2.4720375 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10054 -1.03218 -0.95526 -0.87198 Alpha occ. eigenvalues -- -0.76464 -0.74767 -0.65470 -0.63081 -0.60681 Alpha occ. eigenvalues -- -0.57217 -0.52889 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33720 -0.28098 Alpha virt. eigenvalues -- 0.14405 0.20691 0.28006 0.28801 0.30970 Alpha virt. eigenvalues -- 0.32781 0.33093 0.34111 0.37760 0.38015 Alpha virt. eigenvalues -- 0.38452 0.38825 0.41863 0.53027 0.53977 Alpha virt. eigenvalues -- 0.57309 0.57347 0.87999 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93611 0.97946 0.98262 1.06954 1.07130 Alpha virt. eigenvalues -- 1.07486 1.09158 1.12128 1.14706 1.20022 Alpha virt. eigenvalues -- 1.26122 1.28936 1.29569 1.31544 1.33182 Alpha virt. eigenvalues -- 1.34290 1.38373 1.40630 1.41961 1.43381 Alpha virt. eigenvalues -- 1.45987 1.48867 1.61258 1.62742 1.67661 Alpha virt. eigenvalues -- 1.77705 1.95863 2.00069 2.28233 2.30842 Alpha virt. eigenvalues -- 2.75445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303783 0.407666 0.438603 -0.044443 -0.049726 0.438363 2 H 0.407666 0.468717 -0.042366 -0.002374 0.002273 -0.042352 3 C 0.438603 -0.042366 5.373335 0.387637 0.397086 -0.112879 4 H -0.044443 -0.002374 0.387637 0.471704 -0.024090 0.003384 5 H -0.049726 0.002273 0.397086 -0.024090 0.474427 0.000552 6 C 0.438363 -0.042352 -0.112879 0.003384 0.000552 5.373352 7 H -0.044428 -0.002373 0.003384 -0.000062 -0.000042 0.387626 8 H -0.049723 0.002273 0.000553 -0.000042 0.001856 0.397068 9 C -0.052699 0.000010 -0.055853 0.001084 -0.006400 -0.055897 10 H 0.000010 0.000004 0.000217 -0.000016 0.000399 0.000216 11 C -0.055899 0.000216 -0.018440 0.000187 0.000461 0.093443 12 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010574 13 H -0.006397 0.000399 0.000461 -0.000011 -0.000005 -0.021047 14 C -0.055851 0.000216 0.093082 -0.010546 -0.021031 -0.018440 15 H 0.001084 -0.000016 -0.010547 -0.000293 -0.000565 0.000187 16 H -0.006399 0.000398 -0.021029 -0.000565 0.000961 0.000461 7 8 9 10 11 12 1 C -0.044428 -0.049723 -0.052699 0.000010 -0.055899 0.001086 2 H -0.002373 0.002273 0.000010 0.000004 0.000216 -0.000016 3 C 0.003384 0.000553 -0.055853 0.000217 -0.018440 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001856 -0.006400 0.000399 0.000461 -0.000011 6 C 0.387626 0.397068 -0.055897 0.000216 0.093443 -0.010574 7 H 0.471711 -0.024089 0.001085 -0.000016 -0.010575 -0.000293 8 H -0.024089 0.474455 -0.006397 0.000399 -0.021043 -0.000564 9 C 0.001085 -0.006397 5.303743 0.407669 0.438366 -0.044430 10 H -0.000016 0.000399 0.407669 0.468766 -0.042370 -0.002374 11 C -0.010575 -0.021043 0.438366 -0.042370 5.373347 0.387625 12 H -0.000293 -0.000564 -0.044430 -0.002374 0.387625 0.471715 13 H -0.000564 0.000962 -0.049716 0.002274 0.397061 -0.024088 14 C 0.000187 0.000461 0.438604 -0.042382 -0.112841 0.003383 15 H 0.000000 -0.000011 -0.044450 -0.002375 0.003383 -0.000062 16 H -0.000011 -0.000005 -0.049719 0.002274 0.000553 -0.000042 13 14 15 16 1 C -0.006397 -0.055851 0.001084 -0.006399 2 H 0.000399 0.000216 -0.000016 0.000398 3 C 0.000461 0.093082 -0.010547 -0.021029 4 H -0.000011 -0.010546 -0.000293 -0.000565 5 H -0.000005 -0.021031 -0.000565 0.000961 6 C -0.021047 -0.018440 0.000187 0.000461 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000962 0.000461 -0.000011 -0.000005 9 C -0.049716 0.438604 -0.044450 -0.049719 10 H 0.002274 -0.042382 -0.002375 0.002274 11 C 0.397061 -0.112841 0.003383 0.000553 12 H -0.024088 0.003383 -0.000062 -0.000042 13 H 0.474456 0.000555 -0.000042 0.001856 14 C 0.000555 5.373334 0.387635 0.397079 15 H -0.000042 0.387635 0.471711 -0.024087 16 H 0.001856 0.397079 -0.024087 0.474419 Mulliken atomic charges: 1 1 C -0.225030 2 H 0.207325 3 C -0.433431 4 H 0.218447 5 H 0.223854 6 C -0.433464 7 H 0.218459 8 H 0.223844 9 C -0.225001 10 H 0.207305 11 C -0.433473 12 H 0.218459 13 H 0.223847 14 C -0.433445 15 H 0.218447 16 H 0.223856 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017705 2 H 0.000000 3 C 0.008870 4 H 0.000000 5 H 0.000000 6 C 0.008840 7 H 0.000000 8 H 0.000000 9 C -0.017696 10 H 0.000000 11 C 0.008833 12 H 0.000000 13 H 0.000000 14 C 0.008858 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3794 YY= -35.6386 ZZ= -36.8784 XY= -0.0009 XZ= 2.0258 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4139 YY= 3.3269 ZZ= 2.0870 XY= -0.0009 XZ= 2.0258 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0031 YYY= -0.0011 ZZZ= 0.0000 XYY= -0.0005 XXY= 0.0017 XXZ= -0.0002 XZZ= -0.0008 YZZ= -0.0012 YYZ= 0.0005 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5495 YYYY= -308.1922 ZZZZ= -86.5083 XXXY= -0.0061 XXXZ= 13.2323 YYYX= -0.0013 YYYZ= 0.0007 ZZZX= 2.6596 ZZZY= 0.0005 XXYY= -111.4660 XXZZ= -73.4531 YYZZ= -68.8376 XXYZ= 0.0007 YYXZ= 4.0213 ZZXY= -0.0006 N-N= 2.317661761793D+02 E-N=-1.001872376337D+03 KE= 2.312260683510D+02 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Chair_TSOpt(method1)||0,1| C,1.5210498822,-2.7016796111,-2.0328783039|H,2.5923138776,-2.788490714 4,-1.9842540256|C,0.7646164653,-3.363313049,-1.0735676233|H,1.21833435 96,-4.158247833,-0.508004116|H,-0.287172347,-3.4987933696,-1.245191618 6|C,0.9801148342,-1.6405941019,-2.7484527595|H,1.5981523318,-1.1220147 821,-3.4603102062|H,-0.0588665663,-1.6740577527,-3.0195489223|C,0.0394 012279,-0.8880448223,-0.3585187356|H,-1.0318641643,-0.8012521668,-0.40 73060351|C,0.7959435393,-0.2265669213,-1.3180376599|H,0.3422814992,0.5 684544588,-1.8835415566|H,1.8477130234,-0.0910505424,-1.1463071235|C,0 .5799907551,-1.9490870263,0.3571556455|H,-0.0384041392,-2.4677194069,1 .0686943607|H,1.6189406614,-1.916026909,0.6283696997||Version=IA32W-G0 3RevE.01|State=1-A|HF=-231.6193223|RMSD=4.568e-009|RMSF=4.356e-005|The rmal=0.|Dipole=0.0000234,-0.0001097,-0.0001166|PG=C01 [X(C6H10)]||@ ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:30:00 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 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; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; -------------------- Chair_TSOpt(method1) -------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\Chair_TSOpt(method1).chk Charge = 0 Multiplicity = 1 C,0,1.5210498822,-2.7016796111,-2.0328783039 H,0,2.5923138776,-2.7884907144,-1.9842540256 C,0,0.7646164653,-3.363313049,-1.0735676233 H,0,1.2183343596,-4.158247833,-0.508004116 H,0,-0.287172347,-3.4987933696,-1.2451916186 C,0,0.9801148342,-1.6405941019,-2.7484527595 H,0,1.5981523318,-1.1220147821,-3.4603102062 H,0,-0.0588665663,-1.6740577527,-3.0195489223 C,0,0.0394012279,-0.8880448223,-0.3585187356 H,0,-1.0318641643,-0.8012521668,-0.4073060351 C,0,0.7959435393,-0.2265669213,-1.3180376599 H,0,0.3422814992,0.5684544588,-1.8835415566 H,0,1.8477130234,-0.0910505424,-1.1463071235 C,0,0.5799907551,-1.9490870263,0.3571556455 H,0,-0.0384041392,-2.4677194069,1.0686943607 H,0,1.6189406614,-1.916026909,0.6283696997 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8789 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6764 calculate D2E/DX2 analytically ! ! R6 R(1,13) 2.7763 calculate D2E/DX2 analytically ! ! R7 R(1,14) 2.6766 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.7765 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6766 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.0202 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4569 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.3919 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.4569 calculate D2E/DX2 analytically ! ! R16 R(5,9) 2.7765 calculate D2E/DX2 analytically ! ! R17 R(5,14) 2.3919 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(6,9) 2.6764 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.0198 calculate D2E/DX2 analytically ! ! R22 R(6,12) 2.4566 calculate D2E/DX2 analytically ! ! R23 R(6,13) 2.3918 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.4566 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.7764 calculate D2E/DX2 analytically ! ! R26 R(8,11) 2.3919 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3895 calculate D2E/DX2 analytically ! ! R29 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1963 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1996 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4855 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0259 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8692 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8077 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0245 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8616 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8031 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1923 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1902 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.4939 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.0221 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.8646 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8043 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 119.022 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 118.8719 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8109 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.097 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5152 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.7811 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 35.8007 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 18.1135 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 164.5054 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 177.797 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -35.8112 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) 18.121 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) 164.5165 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) 177.7872 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) -35.8173 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) -18.0977 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) -164.5207 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -177.7644 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 35.8126 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.521050 -2.701680 -2.032878 2 1 0 2.592314 -2.788491 -1.984254 3 6 0 0.764616 -3.363313 -1.073568 4 1 0 1.218334 -4.158248 -0.508004 5 1 0 -0.287172 -3.498793 -1.245192 6 6 0 0.980115 -1.640594 -2.748453 7 1 0 1.598152 -1.122015 -3.460310 8 1 0 -0.058867 -1.674058 -3.019549 9 6 0 0.039401 -0.888045 -0.358519 10 1 0 -1.031864 -0.801252 -0.407306 11 6 0 0.795944 -0.226567 -1.318038 12 1 0 0.342281 0.568454 -1.883542 13 1 0 1.847713 -0.091051 -1.146307 14 6 0 0.579991 -1.949087 0.357156 15 1 0 -0.038404 -2.467719 1.068694 16 1 0 1.618941 -1.916027 0.628370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075875 0.000000 3 C 1.389326 2.121379 0.000000 4 H 2.130368 2.437902 1.075938 0.000000 5 H 2.127324 3.056499 1.074276 1.801354 0.000000 6 C 1.389446 2.121521 2.412352 3.378600 2.705312 7 H 2.130457 2.438081 3.378571 4.251951 3.756365 8 H 2.127360 3.056559 2.705282 3.756368 2.555411 9 C 2.878895 3.573804 2.676599 3.479433 2.776481 10 H 3.573721 4.423861 3.199282 4.042642 2.921189 11 C 2.676371 3.199101 3.146414 4.036420 3.447595 12 H 3.479306 4.042508 4.036486 5.000129 4.164878 13 H 2.776347 2.921090 3.447621 4.164810 4.022465 14 C 2.676612 3.199413 2.020171 2.456904 2.391878 15 H 3.479423 4.042779 2.456871 2.631208 2.545401 16 H 2.776522 2.921378 2.391882 2.545464 3.106227 6 7 8 9 10 6 C 0.000000 7 H 1.075935 0.000000 8 H 1.074288 1.801314 0.000000 9 C 2.676389 3.479304 2.776428 0.000000 10 H 3.198988 4.042364 2.921015 1.075882 0.000000 11 C 2.019772 2.456562 2.391876 1.389455 2.121456 12 H 2.456583 2.630798 2.545642 2.130451 2.437959 13 H 2.391795 2.545541 3.106444 2.127393 3.056546 14 C 3.146438 4.036551 3.447595 1.389330 2.121321 15 H 4.036351 5.000112 4.164619 2.130343 2.437756 16 H 3.447737 4.165116 4.022549 2.127355 3.056487 11 12 13 14 15 11 C 0.000000 12 H 1.075947 0.000000 13 H 1.074279 1.801329 0.000000 14 C 2.412464 3.378645 2.705517 0.000000 15 H 3.378667 4.251937 3.756624 1.075955 0.000000 16 H 2.705569 3.756621 2.555847 1.074275 1.801400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.412386 -0.000145 -0.277773 2 1 0 -1.804173 -0.000142 -1.279777 3 6 0 -0.976775 -1.206280 0.256743 4 1 0 -1.300367 -2.126074 -0.198129 5 1 0 -0.822364 -1.277894 1.317450 6 6 0 -0.976806 1.206072 0.256896 7 1 0 -1.300673 2.125876 -0.197754 8 1 0 -0.822601 1.277517 1.317656 9 6 0 1.412420 0.000160 0.277658 10 1 0 1.804088 0.000258 1.279715 11 6 0 0.976530 1.206338 -0.256869 12 1 0 1.300201 2.126158 0.197918 13 1 0 0.822220 1.277903 -1.317597 14 6 0 0.977052 -1.206126 -0.256726 15 1 0 1.300796 -2.125779 0.198365 16 1 0 0.822661 -1.277944 -1.317421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903830 4.0348127 2.4720375 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7661761793 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_1\Gaussian Input\Chair_TSOpt(me thod1).chk 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) (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) 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= 4895564. SCF Done: E(RHF) = -231.619322338 A.U. after 1 cycles Convg = 0.2267D-08 -V/T = 2.0017 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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= 4652182. 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. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 9.39D-16 Conv= 1.00D-12. Inverted reduced A of dimension 31 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 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.31D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10054 -1.03218 -0.95526 -0.87198 Alpha occ. eigenvalues -- -0.76464 -0.74767 -0.65470 -0.63081 -0.60681 Alpha occ. eigenvalues -- -0.57217 -0.52889 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33720 -0.28098 Alpha virt. eigenvalues -- 0.14405 0.20691 0.28006 0.28801 0.30970 Alpha virt. eigenvalues -- 0.32781 0.33093 0.34111 0.37760 0.38015 Alpha virt. eigenvalues -- 0.38452 0.38825 0.41863 0.53027 0.53977 Alpha virt. eigenvalues -- 0.57309 0.57347 0.87999 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93611 0.97946 0.98262 1.06954 1.07130 Alpha virt. eigenvalues -- 1.07486 1.09158 1.12128 1.14706 1.20022 Alpha virt. eigenvalues -- 1.26122 1.28936 1.29569 1.31544 1.33182 Alpha virt. eigenvalues -- 1.34290 1.38373 1.40630 1.41961 1.43381 Alpha virt. eigenvalues -- 1.45987 1.48867 1.61258 1.62742 1.67661 Alpha virt. eigenvalues -- 1.77705 1.95863 2.00069 2.28233 2.30842 Alpha virt. eigenvalues -- 2.75445 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303783 0.407666 0.438603 -0.044443 -0.049726 0.438363 2 H 0.407666 0.468717 -0.042366 -0.002374 0.002273 -0.042352 3 C 0.438603 -0.042366 5.373335 0.387637 0.397086 -0.112879 4 H -0.044443 -0.002374 0.387637 0.471704 -0.024090 0.003384 5 H -0.049726 0.002273 0.397086 -0.024090 0.474427 0.000552 6 C 0.438363 -0.042352 -0.112879 0.003384 0.000552 5.373352 7 H -0.044428 -0.002373 0.003384 -0.000062 -0.000042 0.387626 8 H -0.049723 0.002273 0.000553 -0.000042 0.001856 0.397068 9 C -0.052699 0.000010 -0.055853 0.001084 -0.006400 -0.055897 10 H 0.000010 0.000004 0.000217 -0.000016 0.000399 0.000216 11 C -0.055899 0.000216 -0.018440 0.000187 0.000461 0.093444 12 H 0.001086 -0.000016 0.000187 0.000000 -0.000011 -0.010574 13 H -0.006397 0.000399 0.000461 -0.000011 -0.000005 -0.021047 14 C -0.055851 0.000216 0.093082 -0.010546 -0.021031 -0.018440 15 H 0.001084 -0.000016 -0.010547 -0.000293 -0.000565 0.000187 16 H -0.006399 0.000398 -0.021029 -0.000565 0.000961 0.000461 7 8 9 10 11 12 1 C -0.044428 -0.049723 -0.052699 0.000010 -0.055899 0.001086 2 H -0.002373 0.002273 0.000010 0.000004 0.000216 -0.000016 3 C 0.003384 0.000553 -0.055853 0.000217 -0.018440 0.000187 4 H -0.000062 -0.000042 0.001084 -0.000016 0.000187 0.000000 5 H -0.000042 0.001856 -0.006400 0.000399 0.000461 -0.000011 6 C 0.387626 0.397068 -0.055897 0.000216 0.093444 -0.010574 7 H 0.471711 -0.024089 0.001085 -0.000016 -0.010575 -0.000293 8 H -0.024089 0.474455 -0.006397 0.000399 -0.021043 -0.000564 9 C 0.001085 -0.006397 5.303743 0.407669 0.438366 -0.044430 10 H -0.000016 0.000399 0.407669 0.468766 -0.042370 -0.002374 11 C -0.010575 -0.021043 0.438366 -0.042370 5.373347 0.387625 12 H -0.000293 -0.000564 -0.044430 -0.002374 0.387625 0.471715 13 H -0.000564 0.000962 -0.049716 0.002274 0.397061 -0.024088 14 C 0.000187 0.000461 0.438604 -0.042382 -0.112841 0.003383 15 H 0.000000 -0.000011 -0.044450 -0.002375 0.003383 -0.000062 16 H -0.000011 -0.000005 -0.049719 0.002274 0.000553 -0.000042 13 14 15 16 1 C -0.006397 -0.055851 0.001084 -0.006399 2 H 0.000399 0.000216 -0.000016 0.000398 3 C 0.000461 0.093082 -0.010547 -0.021029 4 H -0.000011 -0.010546 -0.000293 -0.000565 5 H -0.000005 -0.021031 -0.000565 0.000961 6 C -0.021047 -0.018440 0.000187 0.000461 7 H -0.000564 0.000187 0.000000 -0.000011 8 H 0.000962 0.000461 -0.000011 -0.000005 9 C -0.049716 0.438604 -0.044450 -0.049719 10 H 0.002274 -0.042382 -0.002375 0.002274 11 C 0.397061 -0.112841 0.003383 0.000553 12 H -0.024088 0.003383 -0.000062 -0.000042 13 H 0.474456 0.000555 -0.000042 0.001856 14 C 0.000555 5.373334 0.387635 0.397079 15 H -0.000042 0.387635 0.471711 -0.024087 16 H 0.001856 0.397079 -0.024087 0.474419 Mulliken atomic charges: 1 1 C -0.225030 2 H 0.207325 3 C -0.433431 4 H 0.218447 5 H 0.223854 6 C -0.433464 7 H 0.218459 8 H 0.223844 9 C -0.225001 10 H 0.207305 11 C -0.433473 12 H 0.218459 13 H 0.223847 14 C -0.433445 15 H 0.218447 16 H 0.223856 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017705 2 H 0.000000 3 C 0.008870 4 H 0.000000 5 H 0.000000 6 C 0.008840 7 H 0.000000 8 H 0.000000 9 C -0.017696 10 H 0.000000 11 C 0.008833 12 H 0.000000 13 H 0.000000 14 C 0.008858 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.212589 2 H 0.027495 3 C 0.084164 4 H 0.018134 5 H -0.009729 6 C 0.084218 7 H 0.018077 8 H -0.009769 9 C -0.212604 10 H 0.027472 11 C 0.084237 12 H 0.018075 13 H -0.009768 14 C 0.084183 15 H 0.018130 16 H -0.009726 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185094 2 H 0.000000 3 C 0.092568 4 H 0.000000 5 H 0.000000 6 C 0.092526 7 H 0.000000 8 H 0.000000 9 C -0.185132 10 H 0.000000 11 C 0.092545 12 H 0.000000 13 H 0.000000 14 C 0.092587 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3794 YY= -35.6386 ZZ= -36.8784 XY= -0.0009 XZ= 2.0258 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4139 YY= 3.3269 ZZ= 2.0870 XY= -0.0009 XZ= 2.0258 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0031 YYY= -0.0011 ZZZ= 0.0000 XYY= -0.0005 XXY= 0.0017 XXZ= -0.0002 XZZ= -0.0008 YZZ= -0.0012 YYZ= 0.0005 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5495 YYYY= -308.1922 ZZZZ= -86.5083 XXXY= -0.0061 XXXZ= 13.2323 YYYX= -0.0013 YYYZ= 0.0007 ZZZX= 2.6596 ZZZY= 0.0005 XXYY= -111.4660 XXZZ= -73.4531 YYZZ= -68.8376 XXYZ= 0.0007 YYXZ= 4.0213 ZZXY= -0.0006 N-N= 2.317661761793D+02 E-N=-1.001872376363D+03 KE= 2.312260683666D+02 Exact polarizability: 64.163 -0.001 70.934 5.812 0.001 49.765 Approx polarizability: 63.880 -0.001 69.182 7.408 0.001 45.879 Full mass-weighted force constant matrix: Low frequencies --- -818.0546 -2.7260 0.0008 0.0008 0.0008 4.1190 Low frequencies --- 8.7777 209.7332 396.2786 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0588389 2.5563335 0.4535399 Diagonal vibrational hyperpolarizability: -0.0146036 0.0595055 -0.0065749 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 -- -818.0546 209.7332 396.2786 Red. masses -- 9.8885 2.2185 6.7662 Frc consts -- 3.8989 0.0575 0.6260 IR Inten -- 5.8928 1.5754 0.0000 Raman Activ -- 0.0004 0.0000 16.8653 Depolar (P) -- 0.2688 0.6159 0.3860 Depolar (U) -- 0.4237 0.7623 0.5569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 13 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.3081 422.2025 497.1522 Red. masses -- 4.3759 1.9982 1.8037 Frc consts -- 0.4533 0.2099 0.2627 IR Inten -- 0.0004 6.3459 0.0000 Raman Activ -- 17.1986 0.0008 3.8720 Depolar (P) -- 0.7500 0.7491 0.5417 Depolar (U) -- 0.8571 0.8565 0.7027 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.2085 575.0632 876.2204 Red. masses -- 1.5773 2.6381 1.6031 Frc consts -- 0.2593 0.5140 0.7252 IR Inten -- 1.2971 0.0000 172.2529 Raman Activ -- 0.0000 36.2861 0.0016 Depolar (P) -- 0.6948 0.7496 0.7261 Depolar (U) -- 0.8199 0.8569 0.8413 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.34 0.00 0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.32 0.00 0.17 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.7239 905.2059 909.6700 Red. masses -- 1.3911 1.1817 1.1450 Frc consts -- 0.6300 0.5705 0.5582 IR Inten -- 0.0291 30.2339 0.0008 Raman Activ -- 9.7437 0.0000 0.7437 Depolar (P) -- 0.7221 0.5363 0.7500 Depolar (U) -- 0.8386 0.6981 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.30 0.02 -0.16 -0.42 0.02 0.17 -0.20 -0.11 0.25 5 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 0.30 -0.02 -0.15 0.42 0.02 -0.17 0.21 -0.11 -0.26 8 1 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 13 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 15 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 16 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1918 1086.8691 1097.0386 Red. masses -- 1.2975 1.9483 1.2745 Frc consts -- 0.7941 1.3560 0.9037 IR Inten -- 3.4415 0.0001 38.2380 Raman Activ -- 0.0001 36.5915 0.0001 Depolar (P) -- 0.2673 0.1280 0.1254 Depolar (U) -- 0.4219 0.2269 0.2229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.01 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 7 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 0.03 0.09 -0.01 0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.3749 1135.1150 1137.5117 Red. masses -- 1.0523 1.7017 1.0263 Frc consts -- 0.7603 1.2919 0.7824 IR Inten -- 0.0000 4.3639 2.7789 Raman Activ -- 3.5751 0.0000 0.0000 Depolar (P) -- 0.7500 0.1243 0.7187 Depolar (U) -- 0.8571 0.2211 0.8363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 0.24 -0.12 0.05 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 8 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.8595 1222.2272 1247.5345 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0052 1.0305 1.1306 IR Inten -- 0.0000 0.0000 0.0002 Raman Activ -- 21.0168 12.6809 7.6894 Depolar (P) -- 0.6656 0.0873 0.7500 Depolar (U) -- 0.7992 0.1606 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 0.03 -0.02 0.01 0.34 -0.06 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 7 1 -0.40 -0.20 0.00 0.03 0.02 0.01 -0.34 -0.06 0.09 8 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.40 0.20 0.00 -0.03 -0.02 -0.01 0.34 0.06 -0.09 16 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.3722 1367.5849 1391.4430 Red. masses -- 1.3418 1.4600 1.8715 Frc consts -- 1.2699 1.6088 2.1349 IR Inten -- 6.2345 2.9381 0.0000 Raman Activ -- 0.0002 0.0001 23.9077 Depolar (P) -- 0.7445 0.4825 0.2113 Depolar (U) -- 0.8536 0.6509 0.3488 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.40 0.08 -0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.07 0.20 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.6243 1414.2914 1575.0255 Red. masses -- 1.3668 1.9619 1.4011 Frc consts -- 1.6047 2.3121 2.0478 IR Inten -- 0.0006 1.1626 4.8882 Raman Activ -- 26.1088 0.0133 0.0000 Depolar (P) -- 0.7500 0.7489 0.2603 Depolar (U) -- 0.8571 0.8564 0.4130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 7 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.08 0.20 0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 12 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.08 -0.20 0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.8480 1677.6229 1679.4309 Red. masses -- 1.2450 1.4306 1.2227 Frc consts -- 1.8916 2.3722 2.0319 IR Inten -- 0.0000 0.2013 11.5558 Raman Activ -- 18.2922 0.0026 0.0007 Depolar (P) -- 0.7500 0.7468 0.7470 Depolar (U) -- 0.8571 0.8550 0.8552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.28 -0.07 0.15 -0.32 5 1 0.08 0.26 0.01 0.11 0.34 0.03 0.07 0.32 0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.01 -0.11 0.34 -0.03 0.07 -0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.01 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6646 1731.6757 3299.3565 Red. masses -- 1.2182 2.5092 1.0604 Frc consts -- 2.0274 4.4333 6.8013 IR Inten -- 0.0004 0.0000 19.2213 Raman Activ -- 18.7379 3.3070 0.0194 Depolar (P) -- 0.7471 0.7500 0.4290 Depolar (U) -- 0.8552 0.8571 0.6005 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.17 5 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 6 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 0.03 0.01 7 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.31 0.16 8 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 -0.27 11 6 0.01 -0.05 0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 12 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 0.11 0.32 0.16 13 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.33 0.17 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.26 34 35 36 A A A Frequencies -- 3299.8221 3304.0939 3306.1551 Red. masses -- 1.0588 1.0635 1.0571 Frc consts -- 6.7928 6.8409 6.8077 IR Inten -- 0.0043 0.0020 41.8999 Raman Activ -- 48.1744 146.7262 0.0017 Depolar (P) -- 0.7500 0.2744 0.3336 Depolar (U) -- 0.8571 0.4306 0.5003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.15 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.11 0.31 0.16 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 5 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.34 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.33 0.04 0.01 0.23 -0.06 -0.02 -0.34 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.11 -0.32 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 13 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 0.06 -0.02 0.34 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.32 0.17 0.10 -0.29 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.6243 3319.2323 3372.4776 Red. masses -- 1.0877 1.0834 1.1146 Frc consts -- 7.0492 7.0327 7.4693 IR Inten -- 26.5195 0.0029 6.4480 Raman Activ -- 0.0418 321.4786 0.0016 Depolar (P) -- 0.1150 0.1403 0.5147 Depolar (U) -- 0.2063 0.2460 0.6796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 -0.06 -0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.0973 3378.4320 3382.9330 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0006 0.0009 43.1327 Raman Activ -- 125.7363 93.6779 0.0035 Depolar (P) -- 0.6385 0.7497 0.5699 Depolar (U) -- 0.7794 0.8570 0.7260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 -0.01 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 1 0.09 0.27 0.13 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.33 -0.06 0.03 -0.39 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.10 -0.30 0.14 0.09 -0.27 0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.36 0.05 0.02 0.36 -0.06 -0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 12 1 -0.09 -0.27 -0.13 0.10 0.29 0.14 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.33 0.06 -0.03 0.39 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.10 0.30 -0.14 -0.09 0.27 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.36 -0.05 -0.02 -0.36 -0.06 -0.03 -0.36 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 393.15700 447.29244 730.06222 X 0.99990 -0.00007 0.01381 Y 0.00007 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22030 0.19364 0.11864 Rotational constants (GHZ): 4.59038 4.03481 2.47204 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.9 (Joules/Mol) 95.77172 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.76 570.16 603.29 607.45 715.29 (Kelvin) 759.97 827.39 1260.68 1261.41 1302.39 1308.81 1466.39 1563.76 1578.39 1593.26 1633.18 1636.62 1675.97 1758.51 1794.92 1823.46 1967.65 2001.97 2031.01 2034.85 2266.11 2310.45 2413.72 2416.32 2418.10 2491.49 4747.03 4747.70 4753.85 4756.81 4771.88 4775.63 4852.24 4860.32 4860.80 4867.28 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.846 73.258 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.885 7.774 Vibration 1 0.642 1.826 2.046 Vibration 2 0.763 1.478 0.976 Vibration 3 0.782 1.428 0.894 Vibration 4 0.785 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813064D-57 -57.089875 -131.454296 Total V=0 0.129183D+14 13.111205 30.189666 Vib (Bot) 0.216881D-69 -69.663778 -160.406776 Vib (Bot) 1 0.947096D+00 -0.023606 -0.054355 Vib (Bot) 2 0.450997D+00 -0.345826 -0.796294 Vib (Bot) 3 0.418981D+00 -0.377806 -0.869929 Vib (Bot) 4 0.415188D+00 -0.381755 -0.879024 Vib (Bot) 5 0.331424D+00 -0.479616 -1.104357 Vib (Bot) 6 0.303281D+00 -0.518155 -1.193095 Vib (Bot) 7 0.266292D+00 -0.574641 -1.323161 Vib (V=0) 0.344590D+01 0.537303 1.237186 Vib (V=0) 1 0.157098D+01 0.196170 0.451697 Vib (V=0) 2 0.117335D+01 0.069427 0.159862 Vib (V=0) 3 0.115234D+01 0.061580 0.141793 Vib (V=0) 4 0.114991D+01 0.060663 0.139682 Vib (V=0) 5 0.109987D+01 0.041341 0.095190 Vib (V=0) 6 0.108479D+01 0.035346 0.081387 Vib (V=0) 7 0.106649D+01 0.027957 0.064373 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128264D+06 5.108105 11.761847 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067232 -0.000020016 0.000004423 2 1 -0.000023287 0.000002801 -0.000010364 3 6 -0.000020133 0.000020752 -0.000140978 4 1 0.000049989 -0.000013481 0.000013608 5 1 0.000027112 -0.000000962 -0.000011428 6 6 -0.000053595 -0.000044081 0.000085642 7 1 0.000059507 -0.000000799 -0.000014826 8 1 0.000028218 -0.000015430 0.000000985 9 6 0.000039238 -0.000023019 0.000003948 10 1 0.000025565 0.000013631 0.000008416 11 6 0.000034885 -0.000098393 0.000053214 12 1 -0.000050458 0.000016684 -0.000000257 13 1 -0.000024829 0.000007886 0.000018484 14 6 0.000040177 0.000138626 -0.000016458 15 1 -0.000039003 0.000001241 0.000005256 16 1 -0.000026153 0.000014559 0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140978 RMS 0.000043567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102197 RMS 0.000031587 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04731 0.00864 0.01066 0.01343 0.01374 Eigenvalues --- 0.01665 0.02139 0.02440 0.02621 0.03175 Eigenvalues --- 0.03311 0.03569 0.04084 0.04276 0.04643 Eigenvalues --- 0.04717 0.08260 0.09004 0.11805 0.12429 Eigenvalues --- 0.12502 0.12599 0.13006 0.13475 0.15928 Eigenvalues --- 0.16002 0.18255 0.19581 0.31853 0.35362 Eigenvalues --- 0.35765 0.36300 0.36319 0.37519 0.38637 Eigenvalues --- 0.38981 0.39274 0.39694 0.40186 0.48163 Eigenvalues --- 0.48797 0.512621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00000 0.13957 -0.13966 -0.00002 0.13736 R6 R7 R8 R9 R10 1 -0.05194 -0.13740 0.05201 0.01564 0.01126 R11 R12 R13 R14 R15 1 -0.13740 -0.37800 -0.19670 -0.09480 -0.19673 R16 R17 R18 R19 R20 1 0.05202 -0.09479 -0.01565 -0.01128 0.13737 R21 R22 R23 R24 R25 1 0.37804 0.19661 0.09492 0.19662 -0.05193 R26 R27 R28 R29 R30 1 0.09493 0.00000 -0.13966 0.13957 -0.01565 R31 R32 R33 A1 A2 1 -0.01128 0.01564 0.01126 -0.02055 0.02056 A3 A4 A5 A6 A7 1 -0.00002 -0.06347 -0.06777 -0.01756 0.06353 A8 A9 A10 A11 A12 1 0.06781 0.01759 0.02056 -0.02055 -0.00002 A13 A14 A15 A16 A17 1 0.06353 0.06781 0.01758 -0.06346 -0.06776 A18 D1 D2 D3 D4 1 -0.01756 -0.16221 0.11629 -0.16625 0.11225 D5 D6 D7 D8 D9 1 -0.16219 0.11630 -0.16631 0.11219 -0.16219 D10 D11 D12 D13 D14 1 0.11630 -0.16630 0.11219 -0.16219 0.11632 D15 D16 1 -0.16624 0.11227 Angle between quadratic step and forces= 72.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036609 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00002 0.00000 -0.00005 -0.00005 2.03306 R2 2.62545 -0.00010 0.00000 -0.00011 -0.00011 2.62534 R3 2.62567 -0.00008 0.00000 -0.00034 -0.00034 2.62534 R4 5.44032 0.00001 0.00000 0.00022 0.00022 5.44054 R5 5.05761 -0.00003 0.00000 0.00074 0.00074 5.05834 R6 5.24654 0.00000 0.00000 0.00099 0.00099 5.24753 R7 5.05806 -0.00002 0.00000 0.00028 0.00028 5.05834 R8 5.24687 -0.00001 0.00000 0.00066 0.00066 5.24753 R9 2.03323 0.00002 0.00000 0.00010 0.00010 2.03333 R10 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03002 R11 5.05804 -0.00001 0.00000 0.00030 0.00030 5.05834 R12 3.81757 0.00004 0.00000 0.00049 0.00049 3.81806 R13 4.64281 0.00003 0.00000 0.00050 0.00050 4.64331 R14 4.52000 0.00002 0.00000 0.00070 0.00070 4.52070 R15 4.64287 0.00003 0.00000 0.00043 0.00043 4.64331 R16 5.24679 -0.00001 0.00000 0.00074 0.00074 5.24753 R17 4.51999 0.00002 0.00000 0.00071 0.00071 4.52070 R18 2.03322 0.00003 0.00000 0.00011 0.00011 2.03333 R19 2.03011 -0.00003 0.00000 -0.00009 -0.00009 2.03002 R20 5.05764 -0.00002 0.00000 0.00070 0.00070 5.05834 R21 3.81682 0.00001 0.00000 0.00125 0.00125 3.81806 R22 4.64227 0.00002 0.00000 0.00104 0.00104 4.64331 R23 4.51984 0.00001 0.00000 0.00086 0.00086 4.52070 R24 4.64223 0.00002 0.00000 0.00108 0.00108 4.64331 R25 5.24669 0.00000 0.00000 0.00084 0.00084 5.24753 R26 4.51999 0.00000 0.00000 0.00071 0.00071 4.52070 R27 2.03312 -0.00002 0.00000 -0.00006 -0.00006 2.03306 R28 2.62569 -0.00009 0.00000 -0.00035 -0.00035 2.62534 R29 2.62545 -0.00010 0.00000 -0.00012 -0.00012 2.62534 R30 2.03325 0.00002 0.00000 0.00008 0.00008 2.03333 R31 2.03009 -0.00002 0.00000 -0.00007 -0.00007 2.03002 R32 2.03326 0.00001 0.00000 0.00007 0.00007 2.03333 R33 2.03009 -0.00003 0.00000 -0.00007 -0.00007 2.03002 A1 2.06292 0.00001 0.00000 -0.00009 -0.00009 2.06283 A2 2.06297 -0.00001 0.00000 -0.00014 -0.00014 2.06283 A3 2.10287 -0.00001 0.00000 0.00027 0.00027 2.10314 A4 2.07739 -0.00003 0.00000 -0.00032 -0.00032 2.07707 A5 2.07466 0.00001 0.00000 0.00009 0.00009 2.07474 A6 1.98632 0.00003 0.00000 0.00019 0.00019 1.98651 A7 2.07737 -0.00004 0.00000 -0.00029 -0.00029 2.07707 A8 2.07453 0.00000 0.00000 0.00022 0.00022 2.07474 A9 1.98624 0.00003 0.00000 0.00027 0.00027 1.98651 A10 2.06284 0.00000 0.00000 -0.00002 -0.00002 2.06283 A11 2.06281 0.00001 0.00000 0.00002 0.00002 2.06283 A12 2.10301 -0.00002 0.00000 0.00013 0.00013 2.10314 A13 2.07733 -0.00005 0.00000 -0.00025 -0.00025 2.07707 A14 2.07458 0.00000 0.00000 0.00017 0.00017 2.07474 A15 1.98626 0.00003 0.00000 0.00025 0.00025 1.98651 A16 2.07733 -0.00003 0.00000 -0.00025 -0.00025 2.07707 A17 2.07471 0.00001 0.00000 0.00004 0.00004 2.07474 A18 1.98638 0.00002 0.00000 0.00014 0.00014 1.98651 D1 -0.31585 0.00001 0.00000 0.00029 0.00029 -0.31556 D2 -2.87133 -0.00001 0.00000 0.00030 0.00030 -2.87103 D3 -3.10287 0.00005 0.00000 0.00018 0.00018 -3.10268 D4 0.62484 0.00003 0.00000 0.00019 0.00019 0.62503 D5 0.31614 0.00000 0.00000 -0.00058 -0.00058 0.31556 D6 2.87116 -0.00001 0.00000 -0.00013 -0.00013 2.87103 D7 3.10314 -0.00003 0.00000 -0.00046 -0.00046 3.10268 D8 -0.62502 -0.00004 0.00000 -0.00001 -0.00001 -0.62503 D9 0.31627 0.00000 0.00000 -0.00071 -0.00071 0.31556 D10 2.87136 -0.00001 0.00000 -0.00032 -0.00032 2.87103 D11 3.10297 -0.00002 0.00000 -0.00029 -0.00029 3.10268 D12 -0.62513 -0.00003 0.00000 0.00010 0.00010 -0.62503 D13 -0.31587 0.00001 0.00000 0.00030 0.00030 -0.31556 D14 -2.87143 0.00000 0.00000 0.00039 0.00039 -2.87103 D15 -3.10257 0.00003 0.00000 -0.00011 -0.00011 -3.10268 D16 0.62505 0.00002 0.00000 -0.00002 -0.00002 0.62503 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-1.396190D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3894 -DE/DX = -0.0001 ! ! R4 R(1,9) 2.8789 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6764 -DE/DX = 0.0 ! ! R6 R(1,13) 2.7763 -DE/DX = 0.0 ! ! R7 R(1,14) 2.6766 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7765 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0759 -DE/DX = 0.0 ! ! R10 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R12 R(3,14) 2.0202 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4569 -DE/DX = 0.0 ! ! R14 R(3,16) 2.3919 -DE/DX = 0.0 ! ! R15 R(4,14) 2.4569 -DE/DX = 0.0 ! ! R16 R(5,9) 2.7765 -DE/DX = 0.0 ! ! R17 R(5,14) 2.3919 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0759 -DE/DX = 0.0 ! ! R19 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(6,9) 2.6764 -DE/DX = 0.0 ! ! R21 R(6,11) 2.0198 -DE/DX = 0.0 ! ! R22 R(6,12) 2.4566 -DE/DX = 0.0 ! ! R23 R(6,13) 2.3918 -DE/DX = 0.0 ! ! R24 R(7,11) 2.4566 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7764 -DE/DX = 0.0 ! ! R26 R(8,11) 2.3919 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3895 -DE/DX = -0.0001 ! ! R29 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R30 R(11,12) 1.0759 -DE/DX = 0.0 ! ! R31 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,15) 1.076 -DE/DX = 0.0 ! ! R33 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1963 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1996 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4855 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0259 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8692 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8077 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0245 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8616 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8031 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1923 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1902 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4939 -DE/DX = 0.0 ! ! A13 A(9,11,12) 119.0221 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8646 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8043 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.022 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8719 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8109 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.097 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5152 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7811 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8007 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 18.1135 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 164.5054 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 177.797 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -35.8112 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) 18.121 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) 164.5165 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) 177.7872 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) -35.8173 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) -18.0977 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) -164.5207 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -177.7644 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 35.8126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|17-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Chair_TSOpt(method1)|| 0,1|C,1.5210498822,-2.7016796111,-2.0328783039|H,2.5923138776,-2.78849 07144,-1.9842540256|C,0.7646164653,-3.363313049,-1.0735676233|H,1.2183 343596,-4.158247833,-0.508004116|H,-0.287172347,-3.4987933696,-1.24519 16186|C,0.9801148342,-1.6405941019,-2.7484527595|H,1.5981523318,-1.122 0147821,-3.4603102062|H,-0.0588665663,-1.6740577527,-3.0195489223|C,0. 0394012279,-0.8880448223,-0.3585187356|H,-1.0318641643,-0.8012521668,- 0.4073060351|C,0.7959435393,-0.2265669213,-1.3180376599|H,0.3422814992 ,0.5684544588,-1.8835415566|H,1.8477130234,-0.0910505424,-1.1463071235 |C,0.5799907551,-1.9490870263,0.3571556455|H,-0.0384041392,-2.46771940 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Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 17 13:30:22 2011.