Entering Link 1 = C:\G03W\l1.exe PID= 1820. 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 11-Feb-2011 ****************************************** %chk=chairTS1stgues22s.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 4 D2 0 C 2 B5 1 A4 4 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 1 B8 2 A7 6 D6 0 C 1 B9 2 A8 6 D7 0 C 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 C 11 B12 10 A11 1 D10 0 H 11 B13 10 A12 1 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.38846 B2 1.07404 B3 1.07223 B4 1.07567 B5 1.38832 B6 1.07227 B7 1.07397 B8 2.59908 B9 2.20359 B10 1.38832 B11 1.07397 B12 1.38846 B13 1.07567 B14 1.07404 B15 1.07223 A1 121.16245 A2 121.41632 A3 117.83793 A4 124.30702 A5 121.4045 A6 121.15898 A7 118.64932 A8 95.84078 A9 98.38201 A10 71.90263 A11 124.30702 A12 117.85504 A13 121.16245 A14 121.41632 D1 180. D2 0. D3 -180. D4 -180. D5 0. D6 68.73477 D7 76.74866 D8 -38.66328 D9 81.47362 D10 73.86935 D11 -106.13065 D12 0. D13 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0722 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.5991 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.2036 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.1305 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0757 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.3883 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.7215 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.7056 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.5646 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.6088 calculate D2E/DX2 analytically ! ! R13 R(2,15) 2.4386 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.1992 calculate D2E/DX2 analytically ! ! R15 R(3,11) 2.6745 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.5835 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R19 R(6,11) 2.6273 calculate D2E/DX2 analytically ! ! R20 R(6,13) 2.2577 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.4731 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.5453 calculate D2E/DX2 analytically ! ! R23 R(7,13) 2.5001 calculate D2E/DX2 analytically ! ! R24 R(8,11) 2.5181 calculate D2E/DX2 analytically ! ! R25 R(8,13) 2.5344 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.3883 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.074 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.3885 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.0757 calculate D2E/DX2 analytically ! ! R31 R(13,15) 1.074 calculate D2E/DX2 analytically ! ! R32 R(13,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1624 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4163 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 117.4212 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 117.8379 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 124.307 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 117.855 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 121.4045 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 121.159 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4365 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 121.4045 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 117.4365 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.159 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 124.307 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 117.855 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 117.8379 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 121.1624 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 121.4163 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 117.4212 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 180.0 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 0.0 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) 0.0 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) 180.0 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) 180.0 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) 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= 76 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.388459 3 1 0 0.919063 0.000000 -0.555781 4 1 0 -0.915047 0.000000 -0.558905 5 1 0 -0.951186 0.000000 1.890768 6 6 0 1.146791 0.000000 2.170953 7 1 0 1.092494 0.000000 3.241847 8 1 0 2.123800 0.000000 1.725004 9 1 0 0.827242 -2.125577 -1.246123 10 6 0 0.502491 -2.133779 -0.224247 11 6 0 1.408886 -2.239287 0.822052 12 1 0 -0.552733 -2.057143 -0.039728 13 6 0 1.055691 -2.255826 2.164736 14 1 0 2.453554 -2.313086 0.576511 15 1 0 0.028386 -2.185360 2.470100 16 1 0 1.795574 -2.339234 2.936294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388459 0.000000 3 H 1.074043 2.150523 0.000000 4 H 1.072234 2.151636 1.834112 0.000000 5 H 2.116544 1.075671 3.079518 2.449939 0.000000 6 C 2.455232 1.388317 2.736227 3.421008 2.116603 7 H 3.420982 2.151416 3.801586 4.298364 2.449907 8 H 2.736086 2.150300 2.579413 3.801424 3.079451 9 H 2.599082 3.484743 2.236756 2.833005 4.185806 10 C 2.203587 2.721457 2.199195 2.583490 3.337585 11 C 2.770404 2.705584 2.674464 3.510287 3.424397 12 H 2.130477 2.564580 2.581537 2.152360 2.849108 13 C 3.299897 2.608801 3.536755 4.048553 3.031727 14 H 3.420914 3.468364 2.997851 4.241108 4.320866 15 H 3.298181 2.438555 3.837324 3.852367 2.463936 16 H 4.161481 3.330450 4.293586 5.003588 3.756305 6 7 8 9 10 6 C 0.000000 7 H 1.072270 0.000000 8 H 1.073973 1.834232 0.000000 9 H 4.036904 4.972958 3.876433 0.000000 10 C 3.271867 4.112775 3.313794 1.072270 0.000000 11 C 2.627287 3.312087 2.518101 2.151416 1.388317 12 H 3.465159 4.208009 3.809192 1.834232 1.073973 13 C 2.257674 2.500055 2.534359 3.420982 2.455232 14 H 3.098425 3.782442 2.603486 2.449907 2.116603 15 H 2.473078 2.550239 3.117968 3.801586 2.736227 16 H 2.545326 2.461646 2.654614 4.298364 3.421008 11 12 13 14 15 11 C 0.000000 12 H 2.150300 0.000000 13 C 1.388459 2.736086 0.000000 14 H 1.075671 3.079451 2.116544 0.000000 15 H 2.150523 2.579413 1.074043 3.079518 0.000000 16 H 2.151636 3.801424 1.072234 2.449939 1.834112 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 -1.380552 0.933840 0.127019 2 6 0 -1.250024 -0.377008 -0.311683 3 1 0 -1.060236 1.225509 1.109819 4 1 0 -1.804032 1.693531 -0.500053 5 1 0 -1.588390 -0.610047 -1.305800 6 6 0 -0.711582 -1.406552 0.448280 7 1 0 -0.632918 -2.403818 0.062229 8 1 0 -0.357450 -1.233270 1.447270 9 1 0 0.770439 2.348298 0.484476 10 6 0 0.742317 1.467617 -0.126566 11 6 0 1.304048 0.272195 0.301044 12 1 0 0.262216 1.544840 -1.084146 13 6 0 1.302136 -0.902393 -0.439333 14 1 0 1.771552 0.254662 1.269652 15 1 0 0.850323 -0.945038 -1.412788 16 1 0 1.750442 -1.800864 -0.063227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4359303 3.9337564 2.4413468 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 230.1091712327 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) = -231.569880418 A.U. after 13 cycles Convg = 0.8177D-08 -V/T = 2.0018 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. 46 vectors were produced by pass 4. 4 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.93D-15 Conv= 1.00D-12. Inverted reduced A of dimension 245 with in-core refinement. Isotropic polarizability for W= 0.000000 68.59 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 -- -11.17840 -11.17751 -11.16551 -11.16264 -11.15737 Alpha occ. eigenvalues -- -11.15619 -1.09633 -1.02991 -0.95122 -0.87474 Alpha occ. eigenvalues -- -0.76439 -0.75212 -0.65661 -0.64220 -0.61001 Alpha occ. eigenvalues -- -0.58469 -0.54223 -0.52379 -0.50273 -0.50066 Alpha occ. eigenvalues -- -0.47214 -0.30279 -0.27121 Alpha virt. eigenvalues -- 0.12540 0.19075 0.27123 0.27812 0.28576 Alpha virt. eigenvalues -- 0.29794 0.33337 0.34269 0.36432 0.36933 Alpha virt. eigenvalues -- 0.38989 0.39889 0.42369 0.52760 0.54276 Alpha virt. eigenvalues -- 0.59457 0.60106 0.87674 0.89509 0.91659 Alpha virt. eigenvalues -- 0.93579 0.97596 1.01524 1.03189 1.05814 Alpha virt. eigenvalues -- 1.06065 1.08359 1.11877 1.16371 1.17489 Alpha virt. eigenvalues -- 1.22254 1.29388 1.30900 1.31559 1.34837 Alpha virt. eigenvalues -- 1.37230 1.37283 1.40519 1.41164 1.43362 Alpha virt. eigenvalues -- 1.48964 1.55382 1.62219 1.64604 1.72440 Alpha virt. eigenvalues -- 1.78141 1.82675 2.08404 2.18213 2.24400 Alpha virt. eigenvalues -- 2.66334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375020 0.450267 0.402289 0.394795 -0.038313 -0.093391 2 C 0.450267 5.325076 -0.049846 -0.047518 0.404720 0.449507 3 H 0.402289 -0.049846 0.448842 -0.020308 0.001791 0.001965 4 H 0.394795 -0.047518 -0.020308 0.462360 -0.001287 0.002308 5 H -0.038313 0.404720 0.001791 -0.001287 0.454063 -0.039146 6 C -0.093391 0.449507 0.001965 0.002308 -0.039146 5.330724 7 H 0.002335 -0.046721 0.000002 -0.000044 -0.001232 0.390040 8 H 0.001391 -0.049257 0.001374 0.000007 0.001824 0.397053 9 H -0.004807 0.001117 -0.001540 -0.000012 -0.000010 0.000086 10 C 0.033543 -0.043690 -0.017703 -0.006260 0.000558 -0.015814 11 C -0.037110 -0.066042 -0.005014 0.001040 0.000553 -0.051333 12 H -0.022396 -0.008013 0.000539 -0.001909 0.000314 0.000444 13 C -0.014291 -0.053239 0.000367 0.000079 -0.000500 0.059813 14 H 0.000451 0.000401 0.000222 -0.000009 0.000002 -0.000198 15 H 0.000448 -0.006792 0.000021 -0.000005 0.000735 -0.013052 16 H 0.000070 0.000739 -0.000001 0.000000 -0.000003 -0.003303 7 8 9 10 11 12 1 C 0.002335 0.001391 -0.004807 0.033543 -0.037110 -0.022396 2 C -0.046721 -0.049257 0.001117 -0.043690 -0.066042 -0.008013 3 H 0.000002 0.001374 -0.001540 -0.017703 -0.005014 0.000539 4 H -0.000044 0.000007 -0.000012 -0.006260 0.001040 -0.001909 5 H -0.001232 0.001824 -0.000010 0.000558 0.000553 0.000314 6 C 0.390040 0.397053 0.000086 -0.015814 -0.051333 0.000444 7 H 0.452394 -0.020192 0.000000 0.000094 0.000614 -0.000004 8 H -0.020192 0.451304 -0.000002 0.000487 -0.004626 0.000023 9 H 0.000000 -0.000002 0.462198 0.394685 -0.047047 -0.020681 10 C 0.000094 0.000487 0.394685 5.372675 0.450841 0.405455 11 C 0.000614 -0.004626 -0.047047 0.450841 5.309742 -0.050461 12 H -0.000004 0.000023 -0.020681 0.405455 -0.050461 0.455211 13 C -0.004701 -0.010221 0.002310 -0.093164 0.447268 0.002109 14 H -0.000006 0.000547 -0.001342 -0.037934 0.405133 0.001794 15 H -0.000067 0.000743 0.000007 0.001535 -0.049267 0.001366 16 H -0.000476 -0.000014 -0.000044 0.002325 -0.046145 0.000003 13 14 15 16 1 C -0.014291 0.000451 0.000448 0.000070 2 C -0.053239 0.000401 -0.006792 0.000739 3 H 0.000367 0.000222 0.000021 -0.000001 4 H 0.000079 -0.000009 -0.000005 0.000000 5 H -0.000500 0.000002 0.000735 -0.000003 6 C 0.059813 -0.000198 -0.013052 -0.003303 7 H -0.004701 -0.000006 -0.000067 -0.000476 8 H -0.010221 0.000547 0.000743 -0.000014 9 H 0.002310 -0.001342 0.000007 -0.000044 10 C -0.093164 -0.037934 0.001535 0.002325 11 C 0.447268 0.405133 -0.049267 -0.046145 12 H 0.002109 0.001794 0.001366 0.000003 13 C 5.335624 -0.039089 0.398171 0.389522 14 H -0.039089 0.453680 0.001818 -0.001271 15 H 0.398171 0.001818 0.454027 -0.020520 16 H 0.389522 -0.001271 -0.020520 0.451705 Mulliken atomic charges: 1 1 C -0.450301 2 C -0.260709 3 H 0.236999 4 H 0.216763 5 H 0.215929 6 C -0.415704 7 H 0.227966 8 H 0.229559 9 H 0.215082 10 C -0.447633 11 C -0.258146 12 H 0.236206 13 C -0.420057 14 H 0.215802 15 H 0.230833 16 H 0.227411 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003461 2 C -0.044780 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.041822 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.003655 11 C -0.042344 12 H 0.000000 13 C 0.038187 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.041553 2 C -0.125410 3 H 0.051035 4 H 0.040086 5 H 0.024273 6 C -0.025134 7 H 0.053341 8 H 0.023734 9 H 0.037960 10 C -0.045264 11 C -0.125552 12 H 0.054965 13 C -0.020477 14 H 0.023285 15 H 0.023523 16 H 0.051190 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.049567 2 C -0.101138 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.051941 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.047661 11 C -0.102268 12 H 0.000000 13 C 0.054235 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 576.7661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0773 Y= -0.4305 Z= 0.0287 Tot= 0.4383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.4047 YY= -35.8173 ZZ= -37.0225 XY= -2.8035 XZ= 3.3355 YZ= 0.9167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9899 YY= 3.5975 ZZ= 2.3924 XY= -2.8035 XZ= 3.3355 YZ= 0.9167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9287 YYY= -2.1810 ZZZ= 0.2208 XYY= -0.2980 XXY= -1.3334 XXZ= 0.0102 XZZ= -0.4138 YZZ= 0.0480 YYZ= 0.5492 XYZ= 0.9834 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.2403 YYYY= -311.8787 ZZZZ= -93.7005 XXXY= -13.2950 XXXZ= 16.8078 YYYX= -10.2443 YYYZ= 5.5415 ZZZX= 6.9397 ZZZY= 1.8629 XXYY= -117.8338 XXZZ= -77.0772 YYZZ= -70.5765 XXYZ= 0.7824 YYXZ= 6.7448 ZZXY= -1.3842 N-N= 2.301091712327D+02 E-N=-9.983541561875D+02 KE= 2.311467752963D+02 Exact polarizability: 76.299 -1.016 77.580 -3.230 -0.676 51.890 Approx polarizability: 70.107 -2.956 78.205 0.424 0.248 47.442 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017184059 -0.022540343 0.017423017 2 6 0.001989012 0.059188311 -0.008274254 3 1 -0.004243166 0.025604846 0.001401528 4 1 0.000536406 0.005095088 0.000405580 5 1 0.000020084 -0.000722221 0.000491184 6 6 -0.018368313 -0.039737915 -0.008026316 7 1 -0.000014162 0.010302083 -0.000176689 8 1 -0.002478782 0.011804750 0.002394566 9 1 -0.000423199 -0.004461192 0.000417311 10 6 -0.000748521 0.020672831 0.022081519 11 6 -0.009162549 -0.052109985 -0.007986084 12 1 0.003100805 -0.030183577 -0.003474192 13 6 0.009689907 0.040217188 -0.016830694 14 1 0.000295782 0.000865909 0.000529999 15 1 0.003257771 -0.015101778 0.000042899 16 1 -0.000635133 -0.008893996 -0.000419375 ------------------------------------------------------------------- Cartesian Forces: Max 0.059188311 RMS 0.017481787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020248620 RMS 0.007965969 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04195 0.00678 0.01234 0.01316 0.01516 Eigenvalues --- 0.01645 0.01990 0.02149 0.02302 0.02372 Eigenvalues --- 0.02393 0.02805 0.03294 0.03377 0.03538 Eigenvalues --- 0.04229 0.07188 0.09792 0.10683 0.11225 Eigenvalues --- 0.11973 0.12293 0.12429 0.12479 0.15362 Eigenvalues --- 0.15547 0.17369 0.17767 0.28902 0.36060 Eigenvalues --- 0.37072 0.37424 0.37855 0.38519 0.39028 Eigenvalues --- 0.39228 0.39919 0.40023 0.40325 0.45879 Eigenvalues --- 0.48275 0.496601000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12257 0.00094 -0.01145 0.26792 0.38189 R6 R7 R8 R9 R10 1 -0.02883 0.00063 0.12784 0.15313 0.05925 R11 R12 R13 R14 R15 1 -0.05660 -0.12163 -0.02069 -0.02569 -0.01638 R16 R17 R18 R19 R20 1 0.27655 0.00296 0.00683 -0.13042 -0.34632 R21 R22 R23 R24 R25 1 -0.10081 -0.15445 -0.14682 -0.02694 -0.10981 R26 R27 R28 R29 R30 1 -0.01069 -0.12106 0.00031 0.12648 -0.00011 R31 R32 A1 A2 A3 1 0.00591 0.00409 0.02340 0.00862 -0.03201 A4 A5 A6 A7 A8 1 0.01137 0.02300 -0.03437 -0.00965 -0.01411 A9 A10 A11 A12 A13 1 0.02376 0.00895 -0.03658 0.02763 0.01112 A14 A15 A16 A17 A18 1 0.01692 -0.02804 -0.01346 -0.01044 0.02391 D1 D2 D3 D4 D5 1 0.12170 0.13068 -0.19894 -0.18996 -0.19361 D6 D7 D8 D9 D10 1 0.10022 -0.18463 0.10920 -0.19105 -0.18139 D11 D12 D13 D14 D15 1 0.10754 0.11720 0.12077 -0.16798 0.11112 D16 1 -0.17763 RFO step: Lambda0=2.548482194D-05 Lambda=-4.00659467D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.03945316 RMS(Int)= 0.00122428 Iteration 2 RMS(Cart)= 0.00102707 RMS(Int)= 0.00059647 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00059647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62381 -0.01939 0.00000 -0.01459 -0.01450 2.60931 R2 2.02965 -0.00760 0.00000 -0.00619 -0.00615 2.02350 R3 2.02623 -0.00060 0.00000 0.00077 0.00074 2.02696 R4 4.91155 0.00018 0.00000 -0.01725 -0.01699 4.89457 R5 4.16418 -0.00097 0.00000 -0.02909 -0.02907 4.13510 R6 4.02602 0.01708 0.00000 0.09405 0.09372 4.11973 R7 2.03272 0.00021 0.00000 -0.00015 -0.00015 2.03257 R8 2.62354 -0.02025 0.00000 -0.00748 -0.00756 2.61598 R9 5.14281 -0.00248 0.00000 -0.00272 -0.00329 5.13952 R10 5.11281 0.01486 0.00000 0.06545 0.06534 5.17816 R11 4.84635 0.00155 0.00000 0.03406 0.03449 4.88084 R12 4.92992 0.00279 0.00000 0.02080 0.02064 4.95056 R13 4.60820 0.00742 0.00000 0.06482 0.06529 4.67349 R14 4.15588 0.01508 0.00000 0.08121 0.08103 4.23690 R15 5.05401 -0.00347 0.00000 0.01122 0.01134 5.06535 R16 4.88209 -0.00014 0.00000 -0.01647 -0.01642 4.86567 R17 2.02630 -0.00289 0.00000 -0.00113 -0.00106 2.02523 R18 2.02952 -0.00045 0.00000 -0.00092 -0.00086 2.02866 R19 4.96485 0.00355 0.00000 0.02051 0.02056 4.98541 R20 4.26638 -0.00523 0.00000 -0.07063 -0.07023 4.19615 R21 4.67344 -0.00528 0.00000 -0.03417 -0.03440 4.63904 R22 4.80997 0.00396 0.00000 -0.00379 -0.00398 4.80599 R23 4.72442 0.00633 0.00000 0.01050 0.01034 4.73476 R24 4.75852 0.00593 0.00000 0.05385 0.05418 4.81271 R25 4.78924 -0.00757 0.00000 -0.04841 -0.04863 4.74062 R26 2.02630 -0.00066 0.00000 0.00080 0.00065 2.02695 R27 2.62354 -0.01792 0.00000 -0.01400 -0.01402 2.60952 R28 2.02952 -0.00901 0.00000 -0.00712 -0.00707 2.02244 R29 2.62381 -0.01860 0.00000 -0.00703 -0.00712 2.61669 R30 2.03272 0.00011 0.00000 -0.00026 -0.00026 2.03246 R31 2.02965 -0.00235 0.00000 -0.00195 -0.00189 2.02776 R32 2.02623 -0.00189 0.00000 -0.00033 -0.00023 2.02600 A1 2.11468 0.00329 0.00000 -0.00290 -0.00410 2.11058 A2 2.11911 -0.00174 0.00000 0.00225 0.00120 2.12031 A3 2.04939 -0.00156 0.00000 0.00065 -0.00043 2.04896 A4 2.05666 0.00327 0.00000 0.00939 0.00938 2.06604 A5 2.16957 -0.00564 0.00000 -0.01612 -0.01692 2.15264 A6 2.05696 0.00237 0.00000 0.00674 0.00673 2.06368 A7 2.11891 0.00057 0.00000 0.00531 0.00393 2.12284 A8 2.11462 -0.00166 0.00000 -0.00919 -0.01084 2.10378 A9 2.04965 0.00109 0.00000 0.00388 0.00250 2.05215 A10 2.11891 -0.00033 0.00000 0.00298 0.00218 2.12109 A11 2.04965 -0.00020 0.00000 0.00140 0.00047 2.05012 A12 2.11462 0.00053 0.00000 -0.00437 -0.00575 2.10888 A13 2.16957 -0.00548 0.00000 -0.01654 -0.01723 2.15233 A14 2.05696 0.00329 0.00000 0.00953 0.00951 2.06647 A15 2.05666 0.00219 0.00000 0.00700 0.00697 2.06363 A16 2.11468 -0.00206 0.00000 -0.00958 -0.01135 2.10334 A17 2.11911 0.00092 0.00000 0.00486 0.00349 2.12260 A18 2.04939 0.00114 0.00000 0.00472 0.00336 2.05275 D1 3.14159 -0.00795 0.00000 -0.04372 -0.04376 3.09783 D2 0.00000 -0.01615 0.00000 -0.08806 -0.08808 -0.08808 D3 0.00000 0.00860 0.00000 0.04629 0.04620 0.04620 D4 3.14159 0.00040 0.00000 0.00195 0.00188 -3.13971 D5 3.14159 0.00013 0.00000 -0.01686 -0.01696 3.12463 D6 0.00000 0.01563 0.00000 0.08655 0.08635 0.08635 D7 0.00000 -0.00807 0.00000 -0.06121 -0.06123 -0.06123 D8 3.14159 0.00742 0.00000 0.04220 0.04209 -3.09951 D9 3.14159 0.00002 0.00000 0.00320 0.00302 -3.13857 D10 0.00000 0.00746 0.00000 0.04575 0.04550 0.04550 D11 0.00000 -0.01402 0.00000 -0.08378 -0.08368 -0.08368 D12 3.14159 -0.00659 0.00000 -0.04124 -0.04120 3.10039 D13 0.00000 0.01509 0.00000 0.08586 0.08555 0.08555 D14 3.14159 -0.00096 0.00000 -0.01855 -0.01870 3.12290 D15 3.14159 0.00765 0.00000 0.04332 0.04314 -3.09845 D16 0.00000 -0.00840 0.00000 -0.06109 -0.06111 -0.06111 Item Value Threshold Converged? Maximum Force 0.020249 0.000450 NO RMS Force 0.007966 0.000300 NO Maximum Displacement 0.103479 0.001800 NO RMS Displacement 0.039693 0.001200 NO Predicted change in Energy=-1.415037D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029730 -0.003994 0.003694 2 6 0 -0.011501 0.016591 1.383710 3 1 0 0.963216 0.032780 -0.519605 4 1 0 -0.867058 0.025107 -0.584051 5 1 0 -0.972695 0.019259 1.866407 6 6 0 1.120890 -0.017250 2.179249 7 1 0 1.057688 0.015430 3.248592 8 1 0 2.098841 0.017833 1.737856 9 1 0 0.772484 -2.152299 -1.237952 10 6 0 0.482783 -2.134551 -0.205354 11 6 0 1.413591 -2.251901 0.807909 12 1 0 -0.564419 -2.101518 0.012975 13 6 0 1.080781 -2.237229 2.151931 14 1 0 2.453463 -2.320228 0.541891 15 1 0 0.052791 -2.209888 2.458376 16 1 0 1.824422 -2.347432 2.916311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380785 0.000000 3 H 1.070790 2.138445 0.000000 4 H 1.072623 2.145725 1.831425 0.000000 5 H 2.115443 1.075592 3.072620 2.452741 0.000000 6 C 2.433895 1.384318 2.703919 3.404344 2.117145 7 H 3.403885 2.149639 3.769421 4.288810 2.456197 8 H 2.699817 2.139851 2.527053 3.766678 3.074225 9 H 2.590093 3.491680 2.308023 2.802995 4.171134 10 C 2.188202 2.719716 2.242073 2.574802 3.324080 11 C 2.759514 2.740163 2.680466 3.510509 3.460195 12 H 2.180070 2.582832 2.678159 2.229476 2.845978 13 C 3.272150 2.619723 3.507687 4.049425 3.064315 14 H 3.395450 3.499348 2.980647 4.218318 4.355009 15 H 3.300297 2.473105 3.837552 3.885574 2.524113 16 H 4.146801 3.362749 4.267623 5.012538 3.811481 6 7 8 9 10 6 C 0.000000 7 H 1.071707 0.000000 8 H 1.073521 1.834756 0.000000 9 H 4.044389 4.990939 3.914604 0.000000 10 C 3.252149 4.108853 3.319708 1.072614 0.000000 11 C 2.638165 3.350283 2.546774 2.146273 1.380896 12 H 3.446329 4.193080 3.815732 1.831586 1.070230 13 C 2.220509 2.505528 2.508626 3.404933 2.434120 14 H 3.124164 3.837932 2.650022 2.453923 2.115758 15 H 2.454875 2.566380 3.109375 3.766180 2.699263 16 H 2.543220 2.506274 2.656791 4.289820 3.404425 11 12 13 14 15 11 C 0.000000 12 H 2.137068 0.000000 13 C 1.384693 2.701895 0.000000 14 H 1.075532 3.071678 2.117398 0.000000 15 H 2.139529 2.524416 1.073043 3.073811 0.000000 16 H 2.150179 3.767811 1.072111 2.456482 1.835020 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 -1.230695 1.095387 0.152503 2 6 0 -1.308787 -0.202240 -0.312936 3 1 0 -0.903238 1.303292 1.150570 4 1 0 -1.570552 1.923778 -0.438079 5 1 0 -1.681827 -0.366708 -1.308270 6 6 0 -0.884033 -1.299134 0.416957 7 1 0 -0.971632 -2.296587 0.034895 8 1 0 -0.541166 -1.182307 1.427521 9 1 0 1.078200 2.237344 0.423644 10 6 0 0.921918 1.345199 -0.150947 11 6 0 1.342815 0.110862 0.303070 12 1 0 0.497268 1.454924 -1.127177 13 6 0 1.163586 -1.063107 -0.409002 14 1 0 1.799042 0.051734 1.275248 15 1 0 0.748531 -1.042281 -1.398303 16 1 0 1.516556 -2.004985 -0.037922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4983771 3.9307479 2.4484529 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 230.6468364231 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) = -231.583983740 A.U. after 14 cycles Convg = 0.5625D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012361004 -0.019645133 0.010985657 2 6 0.000243297 0.050503022 -0.005521369 3 1 -0.002509829 0.021952863 -0.000106897 4 1 0.000838546 0.003817330 0.000200749 5 1 0.000015773 -0.000882094 0.000318667 6 6 -0.012243817 -0.035926440 -0.005128699 7 1 0.000161369 0.008349031 0.000066743 8 1 -0.001853634 0.010357028 0.003126812 9 1 -0.000692921 -0.003321522 0.000513132 10 6 -0.001332207 0.018734735 0.014967722 11 6 -0.005393881 -0.044864164 -0.006479685 12 1 0.000641841 -0.025873183 -0.003285949 13 6 0.007211019 0.036203018 -0.010985986 14 1 0.000225205 0.001001173 0.000360713 15 1 0.003053710 -0.013355449 0.001198804 16 1 -0.000725474 -0.007050213 -0.000230413 ------------------------------------------------------------------- Cartesian Forces: Max 0.050503022 RMS 0.014775481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014039516 RMS 0.006051709 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04194 0.00723 0.01230 0.01318 0.01516 Eigenvalues --- 0.01624 0.02000 0.02148 0.02302 0.02370 Eigenvalues --- 0.02395 0.02804 0.03292 0.03379 0.03541 Eigenvalues --- 0.04226 0.07229 0.09785 0.10658 0.11204 Eigenvalues --- 0.11966 0.12272 0.12402 0.12457 0.15354 Eigenvalues --- 0.15539 0.17366 0.17760 0.28889 0.36056 Eigenvalues --- 0.37058 0.37417 0.37849 0.38511 0.39028 Eigenvalues --- 0.39223 0.39888 0.40016 0.40322 0.45873 Eigenvalues --- 0.48264 0.497431000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12443 0.00106 -0.01097 0.26475 0.38084 R6 R7 R8 R9 R10 1 -0.02744 0.00062 0.12714 0.15626 0.06050 R11 R12 R13 R14 R15 1 -0.05470 -0.12067 -0.01682 -0.02502 -0.01345 R16 R17 R18 R19 R20 1 0.27485 0.00379 0.00656 -0.12934 -0.34929 R21 R22 R23 R24 R25 1 -0.10222 -0.15658 -0.14889 -0.02381 -0.11103 R26 R27 R28 R29 R30 1 -0.00940 -0.12236 0.00049 0.12532 -0.00012 R31 R32 A1 A2 A3 1 0.00595 0.00481 0.02972 0.01714 -0.02316 A4 A5 A6 A7 A8 1 0.01216 0.02181 -0.03361 -0.01763 -0.02357 A9 A10 A11 A12 A13 1 0.01570 0.01553 -0.02893 0.03456 0.00946 A14 A15 A16 A17 A18 1 0.01759 -0.02738 -0.02308 -0.01834 0.01611 D1 D2 D3 D4 D5 1 0.12019 0.12918 -0.19753 -0.18855 -0.19645 D6 D7 D8 D9 D10 1 0.09999 -0.18638 0.11005 -0.18872 -0.17890 D11 D12 D13 D14 D15 1 0.10507 0.11489 0.12085 -0.17041 0.11208 D16 1 -0.17919 RFO step: Lambda0=6.596235326D-07 Lambda=-3.23517072D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.03858027 RMS(Int)= 0.00117352 Iteration 2 RMS(Cart)= 0.00096917 RMS(Int)= 0.00058110 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00058110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60931 -0.01209 0.00000 -0.00740 -0.00730 2.60201 R2 2.02350 -0.00474 0.00000 -0.00345 -0.00343 2.02007 R3 2.02696 -0.00033 0.00000 0.00075 0.00070 2.02766 R4 4.89457 -0.00052 0.00000 -0.02461 -0.02434 4.87022 R5 4.13510 -0.00177 0.00000 -0.03726 -0.03722 4.09789 R6 4.11973 0.01404 0.00000 0.09116 0.09087 4.21061 R7 2.03257 0.00013 0.00000 -0.00023 -0.00023 2.03234 R8 2.61598 -0.01250 0.00000 -0.00323 -0.00320 2.61278 R9 5.13952 -0.00182 0.00000 -0.00789 -0.00850 5.13102 R10 5.17816 0.01149 0.00000 0.05658 0.05644 5.23460 R11 4.88084 0.00255 0.00000 0.04070 0.04115 4.92199 R12 4.95056 0.00259 0.00000 0.01922 0.01893 4.96949 R13 4.67349 0.00757 0.00000 0.07217 0.07256 4.74605 R14 4.23690 0.01230 0.00000 0.07778 0.07766 4.31456 R15 5.06535 -0.00153 0.00000 0.01672 0.01683 5.08218 R16 4.86567 -0.00070 0.00000 -0.02402 -0.02393 4.84174 R17 2.02523 -0.00166 0.00000 -0.00015 -0.00017 2.02506 R18 2.02866 -0.00028 0.00000 -0.00067 -0.00059 2.02807 R19 4.98541 0.00308 0.00000 0.01844 0.01836 5.00377 R20 4.19615 -0.00577 0.00000 -0.07120 -0.07087 4.12528 R21 4.63904 -0.00471 0.00000 -0.03365 -0.03392 4.60512 R22 4.80599 0.00224 0.00000 -0.01002 -0.01001 4.79598 R23 4.73476 0.00425 0.00000 0.00400 0.00405 4.73881 R24 4.81271 0.00613 0.00000 0.05959 0.05985 4.87256 R25 4.74062 -0.00668 0.00000 -0.04805 -0.04830 4.69232 R26 2.02695 -0.00034 0.00000 0.00068 0.00053 2.02748 R27 2.60952 -0.01114 0.00000 -0.00724 -0.00725 2.60227 R28 2.02244 -0.00563 0.00000 -0.00402 -0.00398 2.01846 R29 2.61669 -0.01146 0.00000 -0.00303 -0.00300 2.61369 R30 2.03246 0.00006 0.00000 -0.00030 -0.00030 2.03216 R31 2.02776 -0.00149 0.00000 -0.00119 -0.00111 2.02665 R32 2.02600 -0.00105 0.00000 0.00029 0.00028 2.02628 A1 2.11058 0.00161 0.00000 -0.00504 -0.00626 2.10432 A2 2.12031 -0.00129 0.00000 -0.00029 -0.00136 2.11895 A3 2.04896 -0.00134 0.00000 -0.00143 -0.00255 2.04640 A4 2.06604 0.00234 0.00000 0.00682 0.00677 2.07281 A5 2.15264 -0.00430 0.00000 -0.01367 -0.01450 2.13815 A6 2.06368 0.00172 0.00000 0.00514 0.00510 2.06878 A7 2.12284 0.00015 0.00000 0.00047 -0.00082 2.12202 A8 2.10378 -0.00171 0.00000 -0.00902 -0.01055 2.09323 A9 2.05215 0.00040 0.00000 0.00000 -0.00133 2.05083 A10 2.12109 -0.00031 0.00000 0.00038 -0.00044 2.12064 A11 2.05012 -0.00039 0.00000 -0.00097 -0.00195 2.04817 A12 2.10888 -0.00017 0.00000 -0.00575 -0.00715 2.10173 A13 2.15233 -0.00426 0.00000 -0.01389 -0.01459 2.13774 A14 2.06647 0.00239 0.00000 0.00687 0.00680 2.07327 A15 2.06363 0.00164 0.00000 0.00543 0.00535 2.06898 A16 2.10334 -0.00204 0.00000 -0.00937 -0.01098 2.09235 A17 2.12260 0.00038 0.00000 0.00012 -0.00116 2.12144 A18 2.05275 0.00046 0.00000 0.00058 -0.00072 2.05202 D1 3.09783 -0.00665 0.00000 -0.04322 -0.04312 3.05472 D2 -0.08808 -0.01339 0.00000 -0.08936 -0.08932 -0.17739 D3 0.04620 0.00714 0.00000 0.04775 0.04764 0.09383 D4 -3.13971 0.00040 0.00000 0.00161 0.00144 -3.13827 D5 3.12463 -0.00061 0.00000 -0.01371 -0.01355 3.11108 D6 0.08635 0.01288 0.00000 0.08595 0.08582 0.17217 D7 -0.06123 -0.00732 0.00000 -0.05974 -0.05961 -0.12083 D8 -3.09951 0.00616 0.00000 0.03991 0.03976 -3.05974 D9 -3.13857 0.00016 0.00000 0.00261 0.00235 -3.13622 D10 0.04550 0.00635 0.00000 0.04720 0.04694 0.09244 D11 -0.08368 -0.01189 0.00000 -0.08585 -0.08567 -0.16935 D12 3.10039 -0.00570 0.00000 -0.04126 -0.04108 3.05932 D13 0.08555 0.01247 0.00000 0.08526 0.08503 0.17059 D14 3.12290 -0.00137 0.00000 -0.01486 -0.01476 3.10814 D15 -3.09845 0.00630 0.00000 0.04078 0.04058 -3.05788 D16 -0.06111 -0.00754 0.00000 -0.05935 -0.05921 -0.12032 Item Value Threshold Converged? Maximum Force 0.014040 0.000450 NO RMS Force 0.006052 0.000300 NO Maximum Displacement 0.103277 0.001800 NO RMS Displacement 0.038777 0.001200 NO Predicted change in Energy=-1.150011D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059575 -0.010229 0.003577 2 6 0 -0.020353 0.032454 1.377517 3 1 0 1.005628 0.064102 -0.488527 4 1 0 -0.819043 0.046894 -0.609679 5 1 0 -0.991523 0.036810 1.839517 6 6 0 1.096838 -0.035459 2.189254 7 1 0 1.019906 0.026830 3.256289 8 1 0 2.077128 0.034646 1.758096 9 1 0 0.717832 -2.175443 -1.229535 10 6 0 0.460400 -2.132666 -0.188863 11 6 0 1.415341 -2.263645 0.794618 12 1 0 -0.578098 -2.144428 0.060669 13 6 0 1.105365 -2.217929 2.141765 14 1 0 2.449741 -2.325373 0.507161 15 1 0 0.079772 -2.234005 2.454916 16 1 0 1.856496 -2.351850 2.895165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376924 0.000000 3 H 1.068975 2.129732 0.000000 4 H 1.072993 2.141742 1.828769 0.000000 5 H 2.116056 1.075469 3.067433 2.455282 0.000000 6 C 2.419449 1.382623 2.681183 3.392846 2.118676 7 H 3.391717 2.147547 3.745029 4.281103 2.460323 8 H 2.674111 2.131730 2.489236 3.740897 3.069732 9 H 2.577212 3.495204 2.376443 2.772182 4.151510 10 C 2.168509 2.715219 2.283169 2.562136 3.305908 11 C 2.746221 2.770029 2.689373 3.507579 3.489541 12 H 2.228158 2.604608 2.772617 2.304194 2.844823 13 C 3.246454 2.629742 3.483683 4.050088 3.093888 14 H 3.365469 3.523951 2.964194 4.190457 4.381481 15 H 3.309781 2.511504 3.847384 3.924553 2.585148 16 H 4.131997 3.392746 4.243840 5.019603 3.864105 6 7 8 9 10 6 C 0.000000 7 H 1.071617 0.000000 8 H 1.073210 1.833674 0.000000 9 H 4.051086 5.006384 3.957034 0.000000 10 C 3.234002 4.104332 3.331921 1.072894 0.000000 11 C 2.647880 3.385627 2.578448 2.142777 1.377062 12 H 3.432788 4.180905 3.831429 1.828941 1.068121 13 C 2.183004 2.507671 2.483067 3.393767 2.419726 14 H 3.146981 3.890372 2.696918 2.457255 2.116379 15 H 2.436925 2.576320 3.101897 3.739751 2.672960 16 H 2.537924 2.547236 2.652729 4.282620 3.392397 11 12 13 14 15 11 C 0.000000 12 H 2.127602 0.000000 13 C 1.383106 2.677762 0.000000 14 H 1.075372 3.065926 2.119156 0.000000 15 H 2.131012 2.484600 1.072456 3.069015 0.000000 16 H 2.148185 3.742278 1.072262 2.460733 1.834245 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 -1.149713 1.154109 0.177316 2 6 0 -1.335637 -0.119066 -0.312969 3 1 0 -0.843900 1.307399 1.190079 4 1 0 -1.459385 2.018093 -0.378516 5 1 0 -1.721047 -0.238569 -1.309870 6 6 0 -0.949025 -1.248011 0.385359 7 1 0 -1.125808 -2.232993 0.002058 8 1 0 -0.632463 -1.163309 1.407315 9 1 0 1.206034 2.182240 0.365516 10 6 0 0.986202 1.281786 -0.174814 11 6 0 1.359767 0.045871 0.304002 12 1 0 0.610381 1.385526 -1.169237 13 6 0 1.092385 -1.127012 -0.378519 14 1 0 1.805905 -0.018053 1.280373 15 1 0 0.719660 -1.087418 -1.383342 16 1 0 1.416753 -2.078973 -0.006631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5432504 3.9358440 2.4547193 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 231.0444181675 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) = -231.595359047 A.U. after 13 cycles Convg = 0.1676D-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 0.008603101 -0.016555755 0.006848826 2 6 -0.000595061 0.042039560 -0.003782706 3 1 -0.001360196 0.018090263 -0.001151284 4 1 0.000965612 0.002730103 0.000025059 5 1 -0.000008780 -0.000930354 0.000179168 6 6 -0.007871511 -0.031329101 -0.003515839 7 1 0.000346008 0.006374862 0.000243662 8 1 -0.001280722 0.008911262 0.003611873 9 1 -0.000808554 -0.002311942 0.000479446 10 6 -0.001383037 0.016398848 0.010122826 11 6 -0.002969426 -0.037619634 -0.005162945 12 1 -0.000922378 -0.021455737 -0.003097517 13 6 0.004995576 0.031478957 -0.007090240 14 1 0.000178204 0.001031666 0.000217637 15 1 0.002887280 -0.011601987 0.002065935 16 1 -0.000776115 -0.005251012 0.000006099 ------------------------------------------------------------------- Cartesian Forces: Max 0.042039560 RMS 0.012290908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011112362 RMS 0.004602328 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04178 0.00808 0.01222 0.01318 0.01520 Eigenvalues --- 0.01625 0.02022 0.02145 0.02302 0.02366 Eigenvalues --- 0.02411 0.02801 0.03302 0.03374 0.03570 Eigenvalues --- 0.04223 0.07309 0.09765 0.10583 0.11142 Eigenvalues --- 0.11948 0.12209 0.12320 0.12418 0.15330 Eigenvalues --- 0.15513 0.17361 0.17742 0.28847 0.36043 Eigenvalues --- 0.37017 0.37395 0.37826 0.38492 0.39028 Eigenvalues --- 0.39206 0.39798 0.39991 0.40314 0.45856 Eigenvalues --- 0.48229 0.499101000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12620 0.00102 -0.01043 0.26019 0.37808 R6 R7 R8 R9 R10 1 -0.02287 0.00059 0.12642 0.15870 0.06296 R11 R12 R13 R14 R15 1 -0.05175 -0.11994 -0.01143 -0.02152 -0.01013 R16 R17 R18 R19 R20 1 0.27141 0.00430 0.00628 -0.12837 -0.35533 R21 R22 R23 R24 R25 1 -0.10506 -0.15928 -0.15097 -0.01949 -0.11415 R26 R27 R28 R29 R30 1 -0.00819 -0.12366 0.00049 0.12412 -0.00015 R31 R32 A1 A2 A3 1 0.00600 0.00524 0.03568 0.02553 -0.01408 A4 A5 A6 A7 A8 1 0.01318 0.02016 -0.03267 -0.02572 -0.03361 A9 A10 A11 A12 A13 1 0.00768 0.02204 -0.02116 0.04109 0.00734 A14 A15 A16 A17 A18 1 0.01844 -0.02655 -0.03328 -0.02632 0.00842 D1 D2 D3 D4 D5 1 0.11696 0.12405 -0.19405 -0.18696 -0.19904 D6 D7 D8 D9 D10 1 0.10243 -0.18970 0.11177 -0.18624 -0.17446 D11 D12 D13 D14 D15 1 0.09921 0.11099 0.12360 -0.17259 0.11399 D16 1 -0.18219 RFO step: Lambda0=1.777646718D-05 Lambda=-2.47754008D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.03772243 RMS(Int)= 0.00109940 Iteration 2 RMS(Cart)= 0.00088040 RMS(Int)= 0.00055377 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00055377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60201 -0.00717 0.00000 -0.00124 -0.00110 2.60091 R2 2.02007 -0.00264 0.00000 -0.00099 -0.00098 2.01909 R3 2.02766 -0.00015 0.00000 0.00085 0.00078 2.02844 R4 4.87022 -0.00087 0.00000 -0.03227 -0.03199 4.83823 R5 4.09789 -0.00210 0.00000 -0.04563 -0.04548 4.05241 R6 4.21061 0.01111 0.00000 0.08701 0.08677 4.29738 R7 2.03234 0.00008 0.00000 -0.00021 -0.00021 2.03214 R8 2.61278 -0.00716 0.00000 -0.00074 -0.00058 2.61220 R9 5.13102 -0.00141 0.00000 -0.01345 -0.01408 5.11694 R10 5.23460 0.00856 0.00000 0.04777 0.04757 5.28216 R11 4.92199 0.00313 0.00000 0.04865 0.04907 4.97106 R12 4.96949 0.00219 0.00000 0.01927 0.01883 4.98832 R13 4.74605 0.00734 0.00000 0.08294 0.08321 4.82927 R14 4.31456 0.00959 0.00000 0.07171 0.07167 4.38623 R15 5.08218 -0.00015 0.00000 0.02298 0.02304 5.10521 R16 4.84174 -0.00094 0.00000 -0.03060 -0.03047 4.81127 R17 2.02506 -0.00071 0.00000 0.00084 0.00071 2.02577 R18 2.02807 -0.00017 0.00000 -0.00048 -0.00038 2.02769 R19 5.00377 0.00245 0.00000 0.01714 0.01689 5.02066 R20 4.12528 -0.00573 0.00000 -0.06798 -0.06767 4.05761 R21 4.60512 -0.00403 0.00000 -0.03042 -0.03072 4.57440 R22 4.79598 0.00098 0.00000 -0.01551 -0.01528 4.78070 R23 4.73881 0.00261 0.00000 -0.00248 -0.00222 4.73659 R24 4.87256 0.00596 0.00000 0.06761 0.06779 4.94035 R25 4.69232 -0.00568 0.00000 -0.04508 -0.04534 4.64698 R26 2.02748 -0.00008 0.00000 0.00087 0.00071 2.02818 R27 2.60227 -0.00651 0.00000 -0.00116 -0.00112 2.60115 R28 2.01846 -0.00318 0.00000 -0.00129 -0.00126 2.01719 R29 2.61369 -0.00652 0.00000 -0.00062 -0.00044 2.61325 R30 2.03216 0.00005 0.00000 -0.00025 -0.00025 2.03191 R31 2.02665 -0.00093 0.00000 -0.00066 -0.00056 2.02609 R32 2.02628 -0.00039 0.00000 0.00089 0.00077 2.02705 A1 2.10432 0.00064 0.00000 -0.00553 -0.00671 2.09761 A2 2.11895 -0.00098 0.00000 -0.00325 -0.00433 2.11462 A3 2.04640 -0.00129 0.00000 -0.00489 -0.00607 2.04033 A4 2.07281 0.00151 0.00000 0.00357 0.00347 2.07629 A5 2.13815 -0.00306 0.00000 -0.01045 -0.01131 2.12683 A6 2.06878 0.00113 0.00000 0.00317 0.00309 2.07187 A7 2.12202 -0.00025 0.00000 -0.00417 -0.00524 2.11678 A8 2.09323 -0.00144 0.00000 -0.00665 -0.00796 2.08527 A9 2.05083 -0.00022 0.00000 -0.00482 -0.00600 2.04483 A10 2.12064 -0.00036 0.00000 -0.00281 -0.00367 2.11697 A11 2.04817 -0.00064 0.00000 -0.00453 -0.00556 2.04261 A12 2.10173 -0.00043 0.00000 -0.00565 -0.00703 2.09469 A13 2.13774 -0.00314 0.00000 -0.01077 -0.01150 2.12624 A14 2.07327 0.00162 0.00000 0.00374 0.00360 2.07687 A15 2.06898 0.00113 0.00000 0.00354 0.00342 2.07240 A16 2.09235 -0.00170 0.00000 -0.00692 -0.00828 2.08407 A17 2.12144 -0.00008 0.00000 -0.00423 -0.00527 2.11617 A18 2.05202 -0.00018 0.00000 -0.00464 -0.00580 2.04622 D1 3.05472 -0.00525 0.00000 -0.04129 -0.04107 3.01365 D2 -0.17739 -0.01073 0.00000 -0.08964 -0.08959 -0.26698 D3 0.09383 0.00572 0.00000 0.04986 0.04972 0.14355 D4 -3.13827 0.00024 0.00000 0.00150 0.00120 -3.13708 D5 3.11108 -0.00079 0.00000 -0.00643 -0.00602 3.10505 D6 0.17217 0.01040 0.00000 0.08565 0.08564 0.25781 D7 -0.12083 -0.00624 0.00000 -0.05466 -0.05440 -0.17524 D8 -3.05974 0.00495 0.00000 0.03742 0.03726 -3.02248 D9 -3.13622 0.00007 0.00000 0.00192 0.00156 -3.13466 D10 0.09244 0.00519 0.00000 0.04924 0.04899 0.14143 D11 -0.16935 -0.00974 0.00000 -0.08753 -0.08733 -0.25668 D12 3.05932 -0.00462 0.00000 -0.04021 -0.03991 3.01941 D13 0.17059 0.01009 0.00000 0.08489 0.08481 0.25539 D14 3.10814 -0.00131 0.00000 -0.00727 -0.00691 3.10123 D15 -3.05788 0.00500 0.00000 0.03769 0.03751 -3.02037 D16 -0.12032 -0.00639 0.00000 -0.05446 -0.05421 -0.17453 Item Value Threshold Converged? Maximum Force 0.011112 0.000450 NO RMS Force 0.004602 0.000300 NO Maximum Displacement 0.100441 0.001800 NO RMS Displacement 0.037876 0.001200 NO Predicted change in Energy=-9.074412D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089511 -0.018742 -0.000167 2 6 0 -0.025735 0.048133 1.369711 3 1 0 1.045104 0.092724 -0.464948 4 1 0 -0.772065 0.065759 -0.634791 5 1 0 -1.006761 0.053009 1.810125 6 6 0 1.074511 -0.053660 2.200307 7 1 0 0.978493 0.032818 3.264480 8 1 0 2.059330 0.050699 1.787286 9 1 0 0.664681 -2.194621 -1.220728 10 6 0 0.435388 -2.127924 -0.174361 11 6 0 1.413666 -2.274953 0.782734 12 1 0 -0.594267 -2.185206 0.101291 13 6 0 1.129189 -2.199133 2.133904 14 1 0 2.441975 -2.328252 0.473085 15 1 0 0.110020 -2.258468 2.461473 16 1 0 1.891965 -2.351475 2.872540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376343 0.000000 3 H 1.068458 2.124773 0.000000 4 H 1.073406 2.139005 1.825288 0.000000 5 H 2.117574 1.075360 3.063933 2.456187 0.000000 6 C 2.411126 1.382315 2.669434 3.385540 2.120216 7 H 3.383913 2.144495 3.730504 4.274325 2.461055 8 H 2.660826 2.126469 2.470421 3.726054 3.066177 9 H 2.560281 3.495281 2.438826 2.741693 4.126939 10 C 2.144441 2.707770 2.321093 2.546013 3.282446 11 C 2.730716 2.795200 2.701563 3.502246 3.511895 12 H 2.274074 2.630574 2.863062 2.374926 2.846027 13 C 3.223242 2.639705 3.466080 4.050946 3.120778 14 H 3.330449 3.541290 2.948267 4.157971 4.399074 15 H 3.328132 2.555539 3.868646 3.970762 2.648468 16 H 4.116179 3.419676 4.222571 5.024086 3.913167 6 7 8 9 10 6 C 0.000000 7 H 1.071990 0.000000 8 H 1.073007 1.830472 0.000000 9 H 4.056495 5.017674 4.004329 0.000000 10 C 3.217157 4.097487 3.351364 1.073269 0.000000 11 C 2.656818 3.416760 2.614319 2.140395 1.376472 12 H 3.425518 4.171207 3.857904 1.825588 1.067453 13 C 2.147197 2.506495 2.459074 3.386641 2.411331 14 H 3.166547 3.938060 2.744621 2.458787 2.117949 15 H 2.420668 2.578577 3.096222 3.724289 2.659046 16 H 2.529838 2.583196 2.641254 4.276175 3.384553 11 12 13 14 15 11 C 0.000000 12 H 2.122313 0.000000 13 C 1.382872 2.664959 0.000000 14 H 1.075241 3.062263 2.120942 0.000000 15 H 2.125542 2.464111 1.072160 3.065382 0.000000 16 H 2.145208 3.726770 1.072669 2.461795 1.831108 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 -1.093731 1.183074 0.201011 2 6 0 -1.353902 -0.067593 -0.311301 3 1 0 -0.818867 1.296700 1.227238 4 1 0 -1.392237 2.071036 -0.323028 5 1 0 -1.743168 -0.150448 -1.310303 6 6 0 -0.980747 -1.220559 0.353694 7 1 0 -1.217286 -2.190156 -0.037579 8 1 0 -0.695299 -1.165479 1.386569 9 1 0 1.273753 2.151476 0.311721 10 6 0 1.012395 1.243822 -0.197948 11 6 0 1.371629 0.013336 0.303579 12 1 0 0.683661 1.332870 -1.209610 13 6 0 1.047704 -1.162572 -0.348072 14 1 0 1.807034 -0.042543 1.285130 15 1 0 0.718446 -1.125915 -1.367764 16 1 0 1.363870 -2.114579 0.031852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5712730 3.9480588 2.4600148 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 231.3153791831 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) = -231.604322656 A.U. after 12 cycles Convg = 0.6413D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005643054 -0.013585867 0.004408371 2 6 -0.000662958 0.033711192 -0.002759130 3 1 -0.000641066 0.014110504 -0.001659032 4 1 0.000926462 0.001808873 -0.000097556 5 1 -0.000033803 -0.000841552 0.000085278 6 6 -0.004913807 -0.025739257 -0.002709545 7 1 0.000493398 0.004457961 0.000350702 8 1 -0.000832759 0.007425968 0.003648680 9 1 -0.000798877 -0.001451829 0.000402644 10 6 -0.000899676 0.013959345 0.006934663 11 6 -0.001762096 -0.030337915 -0.003919076 12 1 -0.001693939 -0.016950169 -0.002782947 13 6 0.003156527 0.025812644 -0.004698411 14 1 0.000141268 0.000927272 0.000112105 15 1 0.002612387 -0.009758394 0.002444895 16 1 -0.000734114 -0.003548777 0.000238358 ------------------------------------------------------------------- Cartesian Forces: Max 0.033711192 RMS 0.009868671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008293016 RMS 0.003460650 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04147 0.00873 0.01217 0.01314 0.01522 Eigenvalues --- 0.01644 0.02036 0.02140 0.02299 0.02360 Eigenvalues --- 0.02441 0.02796 0.03315 0.03356 0.03626 Eigenvalues --- 0.04230 0.07313 0.09732 0.10456 0.11035 Eigenvalues --- 0.11921 0.12111 0.12195 0.12382 0.15286 Eigenvalues --- 0.15468 0.17352 0.17716 0.28774 0.36021 Eigenvalues --- 0.36956 0.37361 0.37790 0.38474 0.39028 Eigenvalues --- 0.39170 0.39663 0.39942 0.40292 0.45827 Eigenvalues --- 0.48168 0.499531000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12765 0.00085 -0.00986 0.25537 0.37502 R6 R7 R8 R9 R10 1 -0.01747 0.00055 0.12589 0.16050 0.06434 R11 R12 R13 R14 R15 1 -0.04882 -0.11975 -0.00582 -0.01727 -0.00682 R16 R17 R18 R19 R20 1 0.26750 0.00444 0.00610 -0.12786 -0.36167 R21 R22 R23 R24 R25 1 -0.10839 -0.16192 -0.15294 -0.01502 -0.11775 R26 R27 R28 R29 R30 1 -0.00705 -0.12468 0.00036 0.12314 -0.00019 R31 R32 A1 A2 A3 1 0.00613 0.00528 0.04156 0.03356 -0.00500 A4 A5 A6 A7 A8 1 0.01404 0.01867 -0.03182 -0.03398 -0.04314 A9 A10 A11 A12 A13 1 -0.00013 0.02827 -0.01339 0.04748 0.00534 A14 A15 A16 A17 A18 1 0.01912 -0.02583 -0.04299 -0.03439 0.00091 D1 D2 D3 D4 D5 1 0.11393 0.11886 -0.18983 -0.18490 -0.20071 D6 D7 D8 D9 D10 1 0.10495 -0.19228 0.11338 -0.18347 -0.16953 D11 D12 D13 D14 D15 1 0.09339 0.10733 0.12635 -0.17396 0.11579 D16 1 -0.18453 RFO step: Lambda0=4.525092301D-05 Lambda=-1.77386687D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.03541681 RMS(Int)= 0.00098333 Iteration 2 RMS(Cart)= 0.00077120 RMS(Int)= 0.00051956 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00051956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60091 -0.00416 0.00000 0.00251 0.00265 2.60356 R2 2.01909 -0.00121 0.00000 0.00100 0.00100 2.02009 R3 2.02844 -0.00002 0.00000 0.00102 0.00094 2.02938 R4 4.83823 -0.00100 0.00000 -0.03870 -0.03847 4.79976 R5 4.05241 -0.00207 0.00000 -0.05179 -0.05157 4.00083 R6 4.29738 0.00827 0.00000 0.07917 0.07892 4.37630 R7 2.03214 0.00006 0.00000 -0.00012 -0.00012 2.03202 R8 2.61220 -0.00386 0.00000 0.00080 0.00103 2.61323 R9 5.11694 -0.00113 0.00000 -0.01663 -0.01720 5.09974 R10 5.28216 0.00617 0.00000 0.04247 0.04227 5.32443 R11 4.97106 0.00322 0.00000 0.05639 0.05680 5.02787 R12 4.98832 0.00171 0.00000 0.01903 0.01850 5.00682 R13 4.82927 0.00655 0.00000 0.09219 0.09240 4.92167 R14 4.38623 0.00697 0.00000 0.06125 0.06124 4.44747 R15 5.10521 0.00067 0.00000 0.02889 0.02893 5.13414 R16 4.81127 -0.00094 0.00000 -0.03516 -0.03502 4.77625 R17 2.02577 -0.00008 0.00000 0.00157 0.00138 2.02715 R18 2.02769 -0.00013 0.00000 -0.00024 -0.00014 2.02755 R19 5.02066 0.00176 0.00000 0.01480 0.01445 5.03511 R20 4.05761 -0.00505 0.00000 -0.06423 -0.06392 3.99369 R21 4.57440 -0.00315 0.00000 -0.02450 -0.02480 4.54960 R22 4.78070 0.00016 0.00000 -0.02206 -0.02173 4.75897 R23 4.73659 0.00142 0.00000 -0.01006 -0.00971 4.72687 R24 4.94035 0.00529 0.00000 0.07315 0.07328 5.01362 R25 4.64698 -0.00447 0.00000 -0.03975 -0.04001 4.60697 R26 2.02818 0.00009 0.00000 0.00111 0.00098 2.02917 R27 2.60115 -0.00373 0.00000 0.00254 0.00260 2.60375 R28 2.01719 -0.00151 0.00000 0.00090 0.00094 2.01813 R29 2.61325 -0.00350 0.00000 0.00080 0.00105 2.61430 R30 2.03191 0.00006 0.00000 -0.00014 -0.00014 2.03177 R31 2.02609 -0.00059 0.00000 -0.00017 -0.00006 2.02603 R32 2.02705 0.00006 0.00000 0.00136 0.00118 2.02823 A1 2.09761 0.00010 0.00000 -0.00579 -0.00690 2.09070 A2 2.11462 -0.00073 0.00000 -0.00581 -0.00683 2.10779 A3 2.04033 -0.00123 0.00000 -0.00853 -0.00968 2.03066 A4 2.07629 0.00087 0.00000 0.00072 0.00056 2.07685 A5 2.12683 -0.00206 0.00000 -0.00810 -0.00901 2.11782 A6 2.07187 0.00066 0.00000 0.00130 0.00117 2.07304 A7 2.11678 -0.00041 0.00000 -0.00701 -0.00784 2.10894 A8 2.08527 -0.00111 0.00000 -0.00460 -0.00570 2.07957 A9 2.04483 -0.00066 0.00000 -0.00931 -0.01033 2.03449 A10 2.11697 -0.00039 0.00000 -0.00573 -0.00658 2.11039 A11 2.04261 -0.00081 0.00000 -0.00841 -0.00944 2.03317 A12 2.09469 -0.00047 0.00000 -0.00538 -0.00671 2.08799 A13 2.12624 -0.00219 0.00000 -0.00851 -0.00931 2.11693 A14 2.07687 0.00100 0.00000 0.00097 0.00077 2.07764 A15 2.07240 0.00071 0.00000 0.00167 0.00149 2.07389 A16 2.08407 -0.00130 0.00000 -0.00473 -0.00587 2.07820 A17 2.11617 -0.00029 0.00000 -0.00682 -0.00762 2.10855 A18 2.04622 -0.00063 0.00000 -0.00942 -0.01041 2.03581 D1 3.01365 -0.00390 0.00000 -0.03856 -0.03828 2.97537 D2 -0.26698 -0.00829 0.00000 -0.08978 -0.08968 -0.35666 D3 0.14355 0.00438 0.00000 0.05018 0.05001 0.19356 D4 -3.13708 -0.00002 0.00000 -0.00103 -0.00138 -3.13846 D5 3.10505 -0.00055 0.00000 0.00274 0.00325 3.10830 D6 0.25781 0.00818 0.00000 0.08701 0.08704 0.34485 D7 -0.17524 -0.00492 0.00000 -0.04839 -0.04808 -0.22332 D8 -3.02248 0.00381 0.00000 0.03588 0.03571 -2.98677 D9 -3.13466 -0.00013 0.00000 -0.00109 -0.00146 -3.13612 D10 0.14143 0.00406 0.00000 0.04999 0.04974 0.19118 D11 -0.25668 -0.00771 0.00000 -0.08962 -0.08939 -0.34607 D12 3.01941 -0.00352 0.00000 -0.03853 -0.03818 2.98123 D13 0.25539 0.00796 0.00000 0.08654 0.08651 0.34190 D14 3.10123 -0.00087 0.00000 0.00259 0.00305 3.10427 D15 -3.02037 0.00380 0.00000 0.03553 0.03536 -2.98501 D16 -0.17453 -0.00503 0.00000 -0.04841 -0.04810 -0.22263 Item Value Threshold Converged? Maximum Force 0.008293 0.000450 NO RMS Force 0.003461 0.000300 NO Maximum Displacement 0.090879 0.001800 NO RMS Displacement 0.035558 0.001200 NO Predicted change in Energy=-6.829905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.117725 -0.029273 -0.005829 2 6 0 -0.027889 0.064400 1.360996 3 1 0 1.079483 0.117609 -0.448752 4 1 0 -0.728872 0.080753 -0.657316 5 1 0 -1.017928 0.069079 1.780595 6 6 0 1.054613 -0.071689 2.210686 7 1 0 0.937213 0.032872 3.271822 8 1 0 2.044986 0.065938 1.821579 9 1 0 0.616590 -2.208417 -1.211512 10 6 0 0.410181 -2.120344 -0.161436 11 6 0 1.409194 -2.286661 0.772789 12 1 0 -0.611064 -2.223022 0.133571 13 6 0 1.150667 -2.181244 2.127749 14 1 0 2.431260 -2.329852 0.441889 15 1 0 0.141537 -2.283625 2.475072 16 1 0 1.927307 -2.345817 2.850037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377747 0.000000 3 H 1.068987 2.122331 0.000000 4 H 1.073903 2.136639 1.820716 0.000000 5 H 2.119125 1.075297 3.061286 2.455014 0.000000 6 C 2.406760 1.382861 2.666283 3.380753 2.121372 7 H 3.379115 2.140952 3.724258 4.268051 2.459197 8 H 2.657596 2.123429 2.467644 3.720138 3.063190 9 H 2.539923 3.492685 2.491279 2.712508 4.100164 10 C 2.117149 2.698668 2.353497 2.527482 3.256463 11 C 2.714763 2.817567 2.716871 3.495880 3.529320 12 H 2.315837 2.660632 2.945438 2.438598 2.851658 13 C 3.201579 2.649495 3.453716 4.050418 3.144404 14 H 3.293259 3.553113 2.934384 4.123797 4.409524 15 H 3.352244 2.604437 3.898001 4.019919 2.713278 16 H 4.098406 3.442264 4.203485 5.024446 3.955988 6 7 8 9 10 6 C 0.000000 7 H 1.072719 0.000000 8 H 1.072932 1.825229 0.000000 9 H 4.058191 5.022596 4.051253 0.000000 10 C 3.199882 4.086730 3.374132 1.073788 0.000000 11 C 2.664465 3.442116 2.653096 2.138176 1.377848 12 H 3.423028 4.163513 3.891441 1.821153 1.067948 13 C 2.113369 2.501354 2.437904 3.381811 2.406740 14 H 3.181681 3.977833 2.791516 2.457949 2.119588 15 H 2.407544 2.575668 3.093642 3.717826 2.655184 16 H 2.518338 2.610814 2.624527 4.270017 3.379568 11 12 13 14 15 11 C 0.000000 12 H 2.119927 0.000000 13 C 1.383425 2.661238 0.000000 14 H 1.075165 3.059772 2.122293 0.000000 15 H 2.122434 2.460225 1.072127 3.062482 0.000000 16 H 2.141705 3.719892 1.073291 2.460366 1.825771 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 -1.051146 1.198430 0.222040 2 6 0 -1.368932 -0.033137 -0.307528 3 1 0 -0.810208 1.284053 1.259995 4 1 0 -1.348081 2.103145 -0.274537 5 1 0 -1.757692 -0.085409 -1.308725 6 6 0 -0.995768 -1.205543 0.323756 7 1 0 -1.273659 -2.159812 -0.079819 8 1 0 -0.743857 -1.180404 1.366393 9 1 0 1.310018 2.133444 0.265184 10 6 0 1.019461 1.220072 -0.218912 11 6 0 1.381896 -0.003217 0.301348 12 1 0 0.737196 1.294293 -1.246205 13 6 0 1.017254 -1.184570 -0.319385 14 1 0 1.805439 -0.045675 1.288662 15 1 0 0.731766 -1.163625 -1.352591 16 1 0 1.332489 -2.132219 0.073733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5884728 3.9648692 2.4651005 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 231.5154654597 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) = -231.611062138 A.U. after 12 cycles Convg = 0.6849D-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 0.003262212 -0.010530964 0.002754665 2 6 -0.000413515 0.025353340 -0.001941792 3 1 -0.000241091 0.010114438 -0.001743368 4 1 0.000762058 0.001047389 -0.000167586 5 1 -0.000055793 -0.000635716 0.000040390 6 6 -0.002835168 -0.019454088 -0.002119413 7 1 0.000528351 0.002741119 0.000379358 8 1 -0.000471332 0.005819117 0.003257559 9 1 -0.000693193 -0.000749394 0.000306860 10 6 -0.000300525 0.011177710 0.004478237 11 6 -0.001101113 -0.022886534 -0.002685805 12 1 -0.001866413 -0.012395759 -0.002348470 13 6 0.001721765 0.019489470 -0.003025463 14 1 0.000120734 0.000704892 0.000045469 15 1 0.002177914 -0.007728670 0.002393395 16 1 -0.000594891 -0.002066349 0.000375966 ------------------------------------------------------------------- Cartesian Forces: Max 0.025353340 RMS 0.007409929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006063579 RMS 0.002464957 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04109 0.00914 0.01215 0.01310 0.01521 Eigenvalues --- 0.01656 0.02036 0.02134 0.02291 0.02352 Eigenvalues --- 0.02474 0.02788 0.03304 0.03350 0.03683 Eigenvalues --- 0.04247 0.07275 0.09688 0.10275 0.10876 Eigenvalues --- 0.11872 0.11993 0.12057 0.12348 0.15222 Eigenvalues --- 0.15402 0.17343 0.17684 0.28672 0.35989 Eigenvalues --- 0.36882 0.37310 0.37741 0.38450 0.39026 Eigenvalues --- 0.39098 0.39523 0.39863 0.40253 0.45787 Eigenvalues --- 0.48091 0.499571000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.12894 0.00067 -0.00925 0.25091 0.37218 R6 R7 R8 R9 R10 1 -0.01231 0.00051 0.12562 0.16212 0.06496 R11 R12 R13 R14 R15 1 -0.04599 -0.12002 -0.00023 -0.01350 -0.00349 R16 R17 R18 R19 R20 1 0.26395 0.00433 0.00599 -0.12791 -0.36730 R21 R22 R23 R24 R25 1 -0.11144 -0.16425 -0.15475 -0.01077 -0.12096 R26 R27 R28 R29 R30 1 -0.00593 -0.12555 0.00020 0.12244 -0.00023 R31 R32 A1 A2 A3 1 0.00635 0.00506 0.04738 0.04111 0.00373 A4 A5 A6 A7 A8 1 0.01465 0.01747 -0.03111 -0.04199 -0.05179 A9 A10 A11 A12 A13 1 -0.00782 0.03412 -0.00591 0.05387 0.00349 A14 A15 A16 A17 A18 1 0.01957 -0.02524 -0.05184 -0.04210 -0.00647 D1 D2 D3 D4 D5 1 0.11155 0.11425 -0.18531 -0.18262 -0.20107 D6 D7 D8 D9 D10 1 0.10718 -0.19353 0.11471 -0.18067 -0.16442 D11 D12 D13 D14 D15 1 0.08808 0.10432 0.12880 -0.17409 0.11723 D16 1 -0.18566 RFO step: Lambda0=4.883392545D-05 Lambda=-1.13269764D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.03198708 RMS(Int)= 0.00084449 Iteration 2 RMS(Cart)= 0.00065596 RMS(Int)= 0.00047036 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00047036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60356 -0.00218 0.00000 0.00505 0.00518 2.60874 R2 2.02009 -0.00029 0.00000 0.00253 0.00251 2.02261 R3 2.02938 0.00006 0.00000 0.00118 0.00110 2.03048 R4 4.79976 -0.00097 0.00000 -0.04433 -0.04417 4.75559 R5 4.00083 -0.00180 0.00000 -0.05586 -0.05559 3.94524 R6 4.37630 0.00556 0.00000 0.06743 0.06717 4.44346 R7 2.03202 0.00006 0.00000 0.00003 0.00003 2.03205 R8 2.61323 -0.00179 0.00000 0.00209 0.00236 2.61559 R9 5.09974 -0.00079 0.00000 -0.01685 -0.01733 5.08242 R10 5.32443 0.00420 0.00000 0.03961 0.03941 5.36384 R11 5.02787 0.00294 0.00000 0.06425 0.06464 5.09251 R12 5.00682 0.00123 0.00000 0.01858 0.01801 5.02483 R13 4.92167 0.00535 0.00000 0.10061 0.10079 5.02246 R14 4.44747 0.00450 0.00000 0.04631 0.04633 4.49380 R15 5.13414 0.00109 0.00000 0.03423 0.03427 5.16841 R16 4.77625 -0.00080 0.00000 -0.03833 -0.03820 4.73805 R17 2.02715 0.00027 0.00000 0.00198 0.00177 2.02891 R18 2.02755 -0.00008 0.00000 0.00013 0.00023 2.02778 R19 5.03511 0.00114 0.00000 0.01179 0.01139 5.04650 R20 3.99369 -0.00400 0.00000 -0.06055 -0.06026 3.93343 R21 4.54960 -0.00221 0.00000 -0.01679 -0.01708 4.53252 R22 4.75897 -0.00032 0.00000 -0.02998 -0.02963 4.72934 R23 4.72687 0.00058 0.00000 -0.01883 -0.01846 4.70841 R24 5.01362 0.00426 0.00000 0.07676 0.07686 5.09049 R25 4.60697 -0.00319 0.00000 -0.03330 -0.03353 4.57344 R26 2.02917 0.00018 0.00000 0.00133 0.00124 2.03040 R27 2.60375 -0.00190 0.00000 0.00510 0.00517 2.60892 R28 2.01813 -0.00043 0.00000 0.00268 0.00272 2.02085 R29 2.61430 -0.00163 0.00000 0.00193 0.00220 2.61650 R30 2.03177 0.00007 0.00000 0.00004 0.00004 2.03180 R31 2.02603 -0.00035 0.00000 0.00040 0.00051 2.02654 R32 2.02823 0.00032 0.00000 0.00161 0.00140 2.02963 A1 2.09070 -0.00016 0.00000 -0.00541 -0.00636 2.08434 A2 2.10779 -0.00049 0.00000 -0.00795 -0.00883 2.09897 A3 2.03066 -0.00106 0.00000 -0.01184 -0.01287 2.01778 A4 2.07685 0.00038 0.00000 -0.00203 -0.00224 2.07461 A5 2.11782 -0.00122 0.00000 -0.00600 -0.00694 2.11088 A6 2.07304 0.00029 0.00000 -0.00078 -0.00095 2.07209 A7 2.10894 -0.00041 0.00000 -0.00880 -0.00941 2.09954 A8 2.07957 -0.00076 0.00000 -0.00266 -0.00357 2.07600 A9 2.03449 -0.00085 0.00000 -0.01295 -0.01380 2.02070 A10 2.11039 -0.00036 0.00000 -0.00830 -0.00909 2.10130 A11 2.03317 -0.00084 0.00000 -0.01213 -0.01309 2.02007 A12 2.08799 -0.00039 0.00000 -0.00468 -0.00588 2.08211 A13 2.11693 -0.00139 0.00000 -0.00648 -0.00733 2.10960 A14 2.07764 0.00052 0.00000 -0.00178 -0.00205 2.07558 A15 2.07389 0.00035 0.00000 -0.00049 -0.00073 2.07316 A16 2.07820 -0.00090 0.00000 -0.00259 -0.00353 2.07467 A17 2.10855 -0.00031 0.00000 -0.00845 -0.00902 2.09954 A18 2.03581 -0.00083 0.00000 -0.01326 -0.01408 2.02173 D1 2.97537 -0.00264 0.00000 -0.03532 -0.03501 2.94035 D2 -0.35666 -0.00596 0.00000 -0.08899 -0.08884 -0.44550 D3 0.19356 0.00308 0.00000 0.04800 0.04780 0.24136 D4 -3.13846 -0.00025 0.00000 -0.00568 -0.00603 3.13869 D5 3.10830 -0.00020 0.00000 0.01283 0.01334 3.12164 D6 0.34485 0.00606 0.00000 0.08922 0.08925 0.43410 D7 -0.22332 -0.00351 0.00000 -0.04086 -0.04055 -0.26387 D8 -2.98677 0.00276 0.00000 0.03552 0.03536 -2.95141 D9 -3.13612 -0.00031 0.00000 -0.00619 -0.00653 3.14054 D10 0.19118 0.00293 0.00000 0.04848 0.04825 0.23943 D11 -0.34607 -0.00571 0.00000 -0.09113 -0.09089 -0.43695 D12 2.98123 -0.00246 0.00000 -0.03645 -0.03611 2.94512 D13 0.34190 0.00593 0.00000 0.08938 0.08937 0.43127 D14 3.10427 -0.00036 0.00000 0.01361 0.01408 3.11835 D15 -2.98501 0.00271 0.00000 0.03468 0.03453 -2.95048 D16 -0.22263 -0.00358 0.00000 -0.04108 -0.04076 -0.26340 Item Value Threshold Converged? Maximum Force 0.006064 0.000450 NO RMS Force 0.002465 0.000300 NO Maximum Displacement 0.075279 0.001800 NO RMS Displacement 0.032123 0.001200 NO Predicted change in Energy=-4.705464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142416 -0.041423 -0.012470 2 6 0 -0.026849 0.081808 1.352047 3 1 0 1.106771 0.137440 -0.440963 4 1 0 -0.692396 0.091132 -0.675824 5 1 0 -1.024578 0.086516 1.753062 6 6 0 1.037922 -0.089403 2.219634 7 1 0 0.898425 0.026858 3.277820 8 1 0 2.034211 0.080040 1.858887 9 1 0 0.576754 -2.215794 -1.202633 10 6 0 0.386669 -2.110224 -0.150422 11 6 0 1.402377 -2.299309 0.765323 12 1 0 -0.627537 -2.256824 0.155331 13 6 0 1.168717 -2.164540 2.123387 14 1 0 2.418564 -2.331339 0.415523 15 1 0 0.173043 -2.309614 2.494367 16 1 0 1.960498 -2.334618 2.828870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380486 0.000000 3 H 1.070318 2.122045 0.000000 4 H 1.074486 2.134315 1.815022 0.000000 5 H 2.120223 1.075314 3.059247 2.451501 0.000000 6 C 2.405518 1.384108 2.671137 3.377909 2.121920 7 H 3.376718 2.137231 3.726257 4.262177 2.454870 8 H 2.663760 2.122465 2.480473 3.722804 3.060626 9 H 2.516551 3.488509 2.529578 2.685177 4.074436 10 C 2.087733 2.689500 2.378014 2.507268 3.231182 11 C 2.700095 2.838423 2.735005 3.489869 3.543713 12 H 2.351380 2.694838 3.015939 2.491570 2.863848 13 C 3.181635 2.659026 3.446569 4.048133 3.164639 14 H 3.256953 3.560954 2.923907 4.091146 4.414778 15 H 3.380808 2.657771 3.933965 4.069727 2.779437 16 H 4.078895 3.459720 4.187091 5.020457 3.991232 6 7 8 9 10 6 C 0.000000 7 H 1.073655 0.000000 8 H 1.073053 1.818299 0.000000 9 H 4.055382 5.020699 4.094867 0.000000 10 C 3.181982 4.072082 3.398378 1.074442 0.000000 11 C 2.670493 3.460875 2.693770 2.135763 1.380581 12 H 3.425319 4.158569 3.930386 1.815508 1.069388 13 C 2.081481 2.491585 2.420161 3.378677 2.405152 14 H 3.191749 4.008074 2.836507 2.454393 2.120798 15 H 2.398506 2.568867 3.094871 3.720161 2.660883 16 H 2.502660 2.627950 2.603243 4.264023 3.376903 11 12 13 14 15 11 C 0.000000 12 H 2.120011 0.000000 13 C 1.384592 2.666137 0.000000 14 H 1.075185 3.058101 2.122907 0.000000 15 H 2.121546 2.472813 1.072399 3.060135 0.000000 16 H 2.137983 3.721799 1.074034 2.456436 1.818656 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 -1.019752 1.204816 0.239099 2 6 0 -1.382862 -0.012540 -0.301212 3 1 0 -0.811831 1.274086 1.286739 4 1 0 -1.322288 2.119914 -0.235862 5 1 0 -1.769371 -0.040754 -1.304265 6 6 0 -0.998023 -1.199908 0.296961 7 1 0 -1.301644 -2.140690 -0.121941 8 1 0 -0.780448 -1.205440 1.347710 9 1 0 1.322378 2.125331 0.228770 10 6 0 1.013090 1.207555 -0.236477 11 6 0 1.391830 -0.008215 0.296875 12 1 0 0.776087 1.271323 -1.277320 13 6 0 0.997840 -1.196864 -0.293873 14 1 0 1.802664 -0.034975 1.290113 15 1 0 0.756244 -1.200648 -1.338697 16 1 0 1.315463 -2.137208 0.116515 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5972657 3.9845563 2.4694170 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 231.6567664170 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) = -231.615700468 A.U. after 12 cycles Convg = 0.5090D-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 0.001451635 -0.007284035 0.001530774 2 6 -0.000123468 0.016950437 -0.001221273 3 1 -0.000060723 0.006287091 -0.001447161 4 1 0.000504999 0.000445282 -0.000184757 5 1 -0.000073498 -0.000351090 0.000035487 6 6 -0.001376593 -0.012897208 -0.001482867 7 1 0.000433044 0.001368408 0.000350289 8 1 -0.000194226 0.004049727 0.002478398 9 1 -0.000505968 -0.000224528 0.000200788 10 6 0.000188402 0.007906508 0.002440786 11 6 -0.000716789 -0.015264099 -0.001583649 12 1 -0.001571767 -0.007922758 -0.001757213 13 6 0.000719204 0.012922088 -0.001716632 14 1 0.000116498 0.000400126 0.000010888 15 1 0.001577173 -0.005451746 0.001951539 16 1 -0.000367921 -0.000934202 0.000394604 ------------------------------------------------------------------- Cartesian Forces: Max 0.016950437 RMS 0.004926046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003994081 RMS 0.001569355 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04069 0.00937 0.01217 0.01306 0.01517 Eigenvalues --- 0.01664 0.02024 0.02127 0.02278 0.02344 Eigenvalues --- 0.02505 0.02778 0.03275 0.03354 0.03723 Eigenvalues --- 0.04266 0.07203 0.09631 0.10044 0.10665 Eigenvalues --- 0.11770 0.11906 0.11926 0.12307 0.15137 Eigenvalues --- 0.15315 0.17332 0.17649 0.28551 0.35947 Eigenvalues --- 0.36803 0.37235 0.37680 0.38422 0.38975 Eigenvalues --- 0.39028 0.39424 0.39748 0.40203 0.45733 Eigenvalues --- 0.48003 0.499361000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13009 -0.00054 0.00860 -0.24689 -0.36961 R6 R7 R8 R9 R10 1 0.00770 -0.00046 -0.12562 -0.16377 -0.06536 R11 R12 R13 R14 R15 1 0.04303 0.12073 -0.00526 0.01068 -0.00001 R16 R17 R18 R19 R20 1 -0.26094 -0.00401 -0.00594 0.12856 0.37211 R21 R22 R23 R24 R25 1 0.11401 0.16628 0.15635 0.00695 0.12362 R26 R27 R28 R29 R30 1 0.00482 0.12629 -0.00007 -0.12201 0.00028 R31 R32 A1 A2 A3 1 -0.00665 -0.00459 -0.05292 -0.04799 -0.01184 A4 A5 A6 A7 A8 1 -0.01498 -0.01650 0.03052 0.04938 0.05947 A9 A10 A11 A12 A13 1 0.01525 -0.03946 -0.00108 -0.06014 -0.00173 A14 A15 A16 A17 A18 1 -0.01978 0.02476 0.05974 0.04910 0.01359 D1 D2 D3 D4 D5 1 -0.10982 -0.11008 0.18068 0.18042 0.20005 D6 D7 D8 D9 D10 1 -0.10937 0.19358 -0.11584 0.17809 0.15925 D11 D12 D13 D14 D15 1 -0.08309 -0.10192 -0.13122 0.17289 -0.11842 D16 1 0.18568 RFO step: Lambda0=3.434723691D-05 Lambda=-5.82996151D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.02835172 RMS(Int)= 0.00072544 Iteration 2 RMS(Cart)= 0.00057543 RMS(Int)= 0.00040916 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00040916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60874 -0.00089 0.00000 0.00683 0.00693 2.61567 R2 2.02261 0.00019 0.00000 0.00348 0.00345 2.02606 R3 2.03048 0.00011 0.00000 0.00130 0.00124 2.03172 R4 4.75559 -0.00078 0.00000 -0.05013 -0.05003 4.70556 R5 3.94524 -0.00134 0.00000 -0.05884 -0.05854 3.88670 R6 4.44346 0.00311 0.00000 0.05183 0.05156 4.49502 R7 2.03205 0.00008 0.00000 0.00025 0.00025 2.03230 R8 2.61559 -0.00052 0.00000 0.00332 0.00360 2.61919 R9 5.08242 -0.00039 0.00000 -0.01437 -0.01475 5.06766 R10 5.36384 0.00255 0.00000 0.03816 0.03796 5.40180 R11 5.09251 0.00233 0.00000 0.07130 0.07166 5.16417 R12 5.02483 0.00080 0.00000 0.01801 0.01745 5.04228 R13 5.02246 0.00383 0.00000 0.10758 0.10773 5.13019 R14 4.49380 0.00234 0.00000 0.02761 0.02764 4.52144 R15 5.16841 0.00114 0.00000 0.03734 0.03738 5.20579 R16 4.73805 -0.00057 0.00000 -0.04174 -0.04162 4.69643 R17 2.02891 0.00040 0.00000 0.00211 0.00190 2.03082 R18 2.02778 -0.00001 0.00000 0.00064 0.00073 2.02850 R19 5.04650 0.00063 0.00000 0.00857 0.00816 5.05466 R20 3.93343 -0.00275 0.00000 -0.05669 -0.05640 3.87703 R21 4.53252 -0.00133 0.00000 -0.00821 -0.00848 4.52404 R22 4.72934 -0.00048 0.00000 -0.03817 -0.03783 4.69151 R23 4.70841 0.00006 0.00000 -0.02761 -0.02725 4.68116 R24 5.09049 0.00298 0.00000 0.07798 0.07806 5.16854 R25 4.57344 -0.00198 0.00000 -0.02676 -0.02696 4.54648 R26 2.03040 0.00019 0.00000 0.00145 0.00139 2.03179 R27 2.60892 -0.00071 0.00000 0.00690 0.00697 2.61589 R28 2.02085 0.00017 0.00000 0.00399 0.00404 2.02489 R29 2.61650 -0.00048 0.00000 0.00299 0.00327 2.61977 R30 2.03180 0.00009 0.00000 0.00031 0.00031 2.03212 R31 2.02654 -0.00016 0.00000 0.00110 0.00120 2.02774 R32 2.02963 0.00041 0.00000 0.00168 0.00148 2.03111 A1 2.08434 -0.00023 0.00000 -0.00466 -0.00542 2.07893 A2 2.09897 -0.00025 0.00000 -0.00939 -0.01008 2.08888 A3 2.01778 -0.00078 0.00000 -0.01417 -0.01503 2.00275 A4 2.07461 0.00006 0.00000 -0.00444 -0.00469 2.06993 A5 2.11088 -0.00056 0.00000 -0.00419 -0.00514 2.10574 A6 2.07209 0.00003 0.00000 -0.00294 -0.00315 2.06894 A7 2.09954 -0.00030 0.00000 -0.00992 -0.01034 2.08920 A8 2.07600 -0.00043 0.00000 -0.00086 -0.00157 2.07443 A9 2.02070 -0.00078 0.00000 -0.01532 -0.01600 2.00470 A10 2.10130 -0.00025 0.00000 -0.01021 -0.01089 2.09041 A11 2.02007 -0.00070 0.00000 -0.01499 -0.01582 2.00426 A12 2.08211 -0.00027 0.00000 -0.00370 -0.00471 2.07740 A13 2.10960 -0.00070 0.00000 -0.00443 -0.00531 2.10429 A14 2.07558 0.00017 0.00000 -0.00443 -0.00475 2.07084 A15 2.07316 0.00007 0.00000 -0.00294 -0.00322 2.06995 A16 2.07467 -0.00052 0.00000 -0.00051 -0.00126 2.07341 A17 2.09954 -0.00024 0.00000 -0.00957 -0.00995 2.08959 A18 2.02173 -0.00076 0.00000 -0.01579 -0.01643 2.00530 D1 2.94035 -0.00156 0.00000 -0.03260 -0.03231 2.90805 D2 -0.44550 -0.00377 0.00000 -0.08727 -0.08709 -0.53260 D3 0.24136 0.00184 0.00000 0.04285 0.04265 0.28402 D4 3.13869 -0.00037 0.00000 -0.01181 -0.01213 3.12656 D5 3.12164 0.00006 0.00000 0.02313 0.02361 -3.13793 D6 0.43410 0.00399 0.00000 0.09127 0.09130 0.52540 D7 -0.26387 -0.00214 0.00000 -0.03166 -0.03136 -0.29523 D8 -2.95141 0.00179 0.00000 0.03647 0.03633 -2.91508 D9 3.14054 -0.00040 0.00000 -0.01273 -0.01301 3.12752 D10 0.23943 0.00182 0.00000 0.04381 0.04361 0.28304 D11 -0.43695 -0.00373 0.00000 -0.09126 -0.09103 -0.52799 D12 2.94512 -0.00151 0.00000 -0.03471 -0.03441 2.91071 D13 0.43127 0.00395 0.00000 0.09212 0.09213 0.52340 D14 3.11835 0.00002 0.00000 0.02461 0.02504 -3.13980 D15 -2.95048 0.00174 0.00000 0.03545 0.03533 -2.91515 D16 -0.26340 -0.00218 0.00000 -0.03206 -0.03176 -0.29516 Item Value Threshold Converged? Maximum Force 0.003994 0.000450 NO RMS Force 0.001569 0.000300 NO Maximum Displacement 0.073508 0.001800 NO RMS Displacement 0.028486 0.001200 NO Predicted change in Energy=-2.731522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162152 -0.055048 -0.019383 2 6 0 -0.022801 0.100587 1.343498 3 1 0 1.125733 0.151001 -0.441934 4 1 0 -0.664857 0.095940 -0.689596 5 1 0 -1.026630 0.107046 1.729344 6 6 0 1.024919 -0.106453 2.226929 7 1 0 0.863450 0.015343 3.282387 8 1 0 2.027091 0.092508 1.897785 9 1 0 0.547436 -2.215994 -1.195118 10 6 0 0.366252 -2.097978 -0.141906 11 6 0 1.393612 -2.312935 0.760605 12 1 0 -0.643102 -2.285659 0.164929 13 6 0 1.182727 -2.149267 2.120983 14 1 0 2.404801 -2.333984 0.395325 15 1 0 0.203724 -2.336243 2.518476 16 1 0 1.990500 -2.318157 2.809615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384151 0.000000 3 H 1.072145 2.123545 0.000000 4 H 1.075140 2.132072 1.808475 0.000000 5 H 2.120736 1.075449 3.057621 2.445869 0.000000 6 C 2.406850 1.386013 2.683146 3.376747 2.121797 7 H 3.376161 2.133542 3.736010 4.256627 2.448010 8 H 2.678676 2.123525 2.508018 3.733783 3.058397 9 H 2.490077 3.483718 2.550369 2.658994 4.052984 10 C 2.056753 2.681693 2.392643 2.485242 3.209958 11 C 2.687551 2.858510 2.754785 3.484689 3.557012 12 H 2.378662 2.732758 3.071543 2.530356 2.884359 13 C 3.163620 2.668262 3.444275 4.043992 3.182073 14 H 3.224129 3.566430 2.917562 4.062559 4.417347 15 H 3.412669 2.714779 3.974986 4.118455 2.847132 16 H 4.058047 3.471772 4.173384 5.012311 4.018913 6 7 8 9 10 6 C 0.000000 7 H 1.074663 0.000000 8 H 1.073438 1.810286 0.000000 9 H 4.048278 5.012663 4.133354 0.000000 10 C 3.164079 4.054519 3.423004 1.075179 0.000000 11 C 2.674809 3.472944 2.735075 2.133134 1.384269 12 H 3.432649 4.157266 3.973462 1.808857 1.071526 13 C 2.051638 2.477163 2.405894 3.377066 2.406227 14 H 3.196990 4.028676 2.878875 2.448109 2.121320 15 H 2.394018 2.559054 3.099799 3.731405 2.675971 16 H 2.482641 2.634194 2.577611 4.258023 3.376113 11 12 13 14 15 11 C 0.000000 12 H 2.122211 0.000000 13 C 1.386322 2.679254 0.000000 14 H 1.075350 3.056981 2.122612 0.000000 15 H 2.122849 2.501771 1.073036 3.058189 0.000000 16 H 2.134185 3.732463 1.074819 2.449631 1.810429 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 -0.997473 1.205401 0.251251 2 6 0 -1.396824 -0.003384 -0.292103 3 1 0 -0.818897 1.269397 1.306481 4 1 0 -1.310451 2.125312 -0.208896 5 1 0 -1.782006 -0.014266 -1.296148 6 6 0 -0.990466 -1.201328 0.274320 7 1 0 -1.306811 -2.131056 -0.162065 8 1 0 -0.806090 -1.238467 1.331153 9 1 0 1.316191 2.124785 0.204623 10 6 0 0.997335 1.203962 -0.249719 11 6 0 1.401808 -0.004923 0.289909 12 1 0 0.803260 1.264755 -1.301768 13 6 0 0.986923 -1.202133 -0.272627 14 1 0 1.800091 -0.016199 1.288718 15 1 0 0.789086 -1.236851 -1.326697 16 1 0 1.307815 -2.132978 0.158407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991304 4.0061035 2.4722041 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 231.7441591754 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) = -231.618388354 A.U. after 11 cycles Convg = 0.7165D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000277253 -0.003869372 0.000524880 2 6 0.000042013 0.008598582 -0.000545568 3 1 -0.000002294 0.002848369 -0.000850142 4 1 0.000200640 0.000035871 -0.000143457 5 1 -0.000078593 -0.000061199 0.000048183 6 6 -0.000430395 -0.006466717 -0.000707128 7 1 0.000235344 0.000453043 0.000285436 8 1 -0.000016190 0.002126294 0.001385973 9 1 -0.000254060 0.000074442 0.000090233 10 6 0.000349215 0.004223848 0.000750916 11 6 -0.000417798 -0.007650142 -0.000673185 12 1 -0.000941950 -0.003723803 -0.000992072 13 6 0.000179770 0.006492115 -0.000651235 14 1 0.000111764 0.000086370 -0.000001050 15 1 0.000837767 -0.002915562 0.001171918 16 1 -0.000092487 -0.000252140 0.000306296 ------------------------------------------------------------------- Cartesian Forces: Max 0.008598582 RMS 0.002477478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002064892 RMS 0.000766993 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04031 0.00949 0.01222 0.01305 0.01512 Eigenvalues --- 0.01674 0.02003 0.02119 0.02262 0.02335 Eigenvalues --- 0.02532 0.02765 0.03242 0.03355 0.03734 Eigenvalues --- 0.04271 0.07103 0.09562 0.09772 0.10407 Eigenvalues --- 0.11635 0.11801 0.11859 0.12259 0.15031 Eigenvalues --- 0.15208 0.17318 0.17613 0.28418 0.35896 Eigenvalues --- 0.36724 0.37132 0.37619 0.38396 0.38839 Eigenvalues --- 0.39024 0.39370 0.39601 0.40147 0.45662 Eigenvalues --- 0.47907 0.498851000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13110 -0.00047 0.00795 -0.24356 -0.36771 R6 R7 R8 R9 R10 1 0.00427 -0.00042 -0.12585 -0.16564 -0.06564 R11 R12 R13 R14 R15 1 0.04020 0.12189 -0.00991 0.00928 -0.00344 R16 R17 R18 R19 R20 1 -0.25867 -0.00350 -0.00596 0.12972 0.37569 R21 R22 R23 R24 R25 1 0.11599 0.16772 0.15745 0.00415 0.12551 R26 R27 R28 R29 R30 1 0.00375 0.12692 0.00003 -0.12185 0.00032 R31 R32 A1 A2 A3 1 -0.00704 -0.00394 -0.05799 -0.05417 -0.01920 A4 A5 A6 A7 A8 1 -0.01510 -0.01573 0.03001 0.05585 0.06603 A9 A10 A11 A12 A13 1 0.02216 -0.04427 -0.00745 -0.06606 -0.00006 A14 A15 A16 A17 A18 1 -0.01978 0.02439 0.06660 0.05510 0.02018 D1 D2 D3 D4 D5 1 -0.10873 -0.10667 0.17645 0.17851 0.19792 D6 D7 D8 D9 D10 1 -0.11114 0.19241 -0.11665 0.17589 0.15453 D11 D12 D13 D14 D15 1 -0.07887 -0.10023 -0.13323 0.17060 -0.11925 D16 1 0.18457 RFO step: Lambda0=1.349535020D-05 Lambda=-1.75161993D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02559911 RMS(Int)= 0.00064425 Iteration 2 RMS(Cart)= 0.00054206 RMS(Int)= 0.00034536 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00034536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61567 -0.00007 0.00000 0.00833 0.00842 2.62409 R2 2.02606 0.00031 0.00000 0.00384 0.00380 2.02987 R3 2.03172 0.00012 0.00000 0.00139 0.00132 2.03304 R4 4.70556 -0.00045 0.00000 -0.05627 -0.05618 4.64938 R5 3.88670 -0.00077 0.00000 -0.06196 -0.06167 3.82503 R6 4.49502 0.00110 0.00000 0.03192 0.03167 4.52669 R7 2.03230 0.00009 0.00000 0.00056 0.00056 2.03287 R8 2.61919 0.00016 0.00000 0.00466 0.00494 2.62413 R9 5.06766 -0.00003 0.00000 -0.00988 -0.01017 5.05749 R10 5.40180 0.00114 0.00000 0.03689 0.03665 5.43845 R11 5.16417 0.00140 0.00000 0.07639 0.07669 5.24085 R12 5.04228 0.00042 0.00000 0.01727 0.01677 5.05905 R13 5.13019 0.00206 0.00000 0.11133 0.11143 5.24162 R14 4.52144 0.00070 0.00000 0.00566 0.00570 4.52714 R15 5.20579 0.00083 0.00000 0.03705 0.03708 5.24287 R16 4.69643 -0.00031 0.00000 -0.04669 -0.04656 4.64987 R17 2.03082 0.00036 0.00000 0.00212 0.00192 2.03274 R18 2.02850 0.00006 0.00000 0.00119 0.00127 2.02978 R19 5.05466 0.00027 0.00000 0.00556 0.00517 5.05983 R20 3.87703 -0.00146 0.00000 -0.05288 -0.05257 3.82447 R21 4.52404 -0.00062 0.00000 -0.00131 -0.00155 4.52249 R22 4.69151 -0.00035 0.00000 -0.04382 -0.04351 4.64800 R23 4.68116 -0.00012 0.00000 -0.03368 -0.03334 4.64782 R24 5.16854 0.00157 0.00000 0.07574 0.07577 5.24432 R25 4.54648 -0.00094 0.00000 -0.02240 -0.02257 4.52391 R26 2.03179 0.00013 0.00000 0.00144 0.00139 2.03318 R27 2.61589 0.00001 0.00000 0.00833 0.00842 2.62431 R28 2.02489 0.00036 0.00000 0.00480 0.00485 2.02974 R29 2.61977 0.00014 0.00000 0.00413 0.00443 2.62420 R30 2.03212 0.00010 0.00000 0.00071 0.00071 2.03283 R31 2.02774 0.00000 0.00000 0.00185 0.00195 2.02969 R32 2.03111 0.00037 0.00000 0.00173 0.00155 2.03266 A1 2.07893 -0.00019 0.00000 -0.00371 -0.00427 2.07466 A2 2.08888 -0.00005 0.00000 -0.01020 -0.01070 2.07819 A3 2.00275 -0.00038 0.00000 -0.01505 -0.01572 1.98703 A4 2.06993 -0.00009 0.00000 -0.00628 -0.00651 2.06341 A5 2.10574 -0.00007 0.00000 -0.00244 -0.00336 2.10238 A6 2.06894 -0.00012 0.00000 -0.00504 -0.00522 2.06372 A7 2.08920 -0.00014 0.00000 -0.01066 -0.01092 2.07828 A8 2.07443 -0.00019 0.00000 0.00061 0.00006 2.07449 A9 2.00470 -0.00048 0.00000 -0.01634 -0.01688 1.98782 A10 2.09041 -0.00010 0.00000 -0.01153 -0.01203 2.07838 A11 2.00426 -0.00040 0.00000 -0.01636 -0.01701 1.98724 A12 2.07740 -0.00014 0.00000 -0.00236 -0.00315 2.07425 A13 2.10429 -0.00014 0.00000 -0.00180 -0.00265 2.10164 A14 2.07084 -0.00004 0.00000 -0.00682 -0.00712 2.06372 A15 2.06995 -0.00011 0.00000 -0.00557 -0.00583 2.06412 A16 2.07341 -0.00022 0.00000 0.00132 0.00073 2.07415 A17 2.08959 -0.00012 0.00000 -0.01066 -0.01091 2.07868 A18 2.00530 -0.00047 0.00000 -0.01691 -0.01741 1.98790 D1 2.90805 -0.00069 0.00000 -0.03203 -0.03176 2.87629 D2 -0.53260 -0.00177 0.00000 -0.08488 -0.08473 -0.61733 D3 0.28402 0.00075 0.00000 0.03396 0.03379 0.31780 D4 3.12656 -0.00033 0.00000 -0.01889 -0.01918 3.10737 D5 -3.13793 0.00014 0.00000 0.03193 0.03237 -3.10557 D6 0.52540 0.00198 0.00000 0.09211 0.09217 0.61756 D7 -0.29523 -0.00093 0.00000 -0.02110 -0.02083 -0.31606 D8 -2.91508 0.00091 0.00000 0.03908 0.03897 -2.87611 D9 3.12752 -0.00033 0.00000 -0.01999 -0.02024 3.10728 D10 0.28304 0.00078 0.00000 0.03487 0.03470 0.31774 D11 -0.52799 -0.00182 0.00000 -0.08956 -0.08939 -0.61738 D12 2.91071 -0.00070 0.00000 -0.03470 -0.03444 2.87627 D13 0.52340 0.00199 0.00000 0.09350 0.09353 0.61693 D14 -3.13980 0.00016 0.00000 0.03347 0.03386 -3.10593 D15 -2.91515 0.00089 0.00000 0.03845 0.03836 -2.87680 D16 -0.29516 -0.00095 0.00000 -0.02158 -0.02131 -0.31647 Item Value Threshold Converged? Maximum Force 0.002065 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.075045 0.001800 NO RMS Displacement 0.025734 0.001200 NO Predicted change in Energy=-9.475585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175799 -0.070375 -0.026024 2 6 0 -0.016170 0.120530 1.335938 3 1 0 1.135496 0.157287 -0.451428 4 1 0 -0.647999 0.094014 -0.698156 5 1 0 -1.024413 0.132924 1.710799 6 6 0 1.015499 -0.122513 2.233086 7 1 0 0.832516 0.000396 3.285938 8 1 0 2.023346 0.102405 1.937497 9 1 0 0.530453 -2.208718 -1.190075 10 6 0 0.349958 -2.083944 -0.136774 11 6 0 1.383296 -2.327020 0.758594 12 1 0 -0.657310 -2.308450 0.161027 13 6 0 1.192915 -2.135408 2.120735 14 1 0 2.390818 -2.339789 0.381870 15 1 0 0.233450 -2.362470 2.546752 16 1 0 2.017353 -2.298159 2.792160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388609 0.000000 3 H 1.074159 2.126585 0.000000 4 H 1.075838 2.130129 1.801591 0.000000 5 H 2.120942 1.075746 3.056310 2.438497 0.000000 6 C 2.410683 1.388627 2.701722 3.377320 2.121149 7 H 3.377185 2.130071 3.752908 4.251317 2.438609 8 H 2.701610 2.126459 2.549168 3.752709 3.056331 9 H 2.460347 3.479215 2.551402 2.633118 4.039303 10 C 2.024118 2.676310 2.395661 2.460603 3.196393 11 C 2.676961 2.877904 2.774408 3.479897 3.571426 12 H 2.395420 2.773341 3.109519 2.551493 2.914938 13 C 3.147612 2.677135 3.446124 4.037999 3.198425 14 H 3.197331 3.571695 2.916437 4.040329 4.420878 15 H 3.446186 2.773747 4.018949 4.164216 2.916852 16 H 4.036893 3.479347 4.162662 5.000890 4.041268 6 7 8 9 10 6 C 0.000000 7 H 1.075680 0.000000 8 H 1.074112 1.801880 0.000000 9 H 4.038014 5.000612 4.165541 0.000000 10 C 3.147442 4.036371 3.447166 1.075914 0.000000 11 C 2.677546 3.479611 2.775173 2.130410 1.388725 12 H 3.445292 4.161180 4.019202 1.801723 1.074093 13 C 2.023820 2.459521 2.393951 3.377232 2.410306 14 H 3.199189 4.042076 2.918788 2.439088 2.121216 15 H 2.393198 2.547237 3.106530 3.751764 2.700457 16 H 2.459616 2.632681 2.548175 4.251714 3.377092 11 12 13 14 15 11 C 0.000000 12 H 2.126382 0.000000 13 C 1.388664 2.700691 0.000000 14 H 1.075725 3.056278 2.121413 0.000000 15 H 2.126244 2.547166 1.074068 3.056381 0.000000 16 H 2.130317 3.751904 1.075638 2.439407 1.801852 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 0.979633 -1.204452 0.258056 2 6 0 1.411262 0.000780 -0.279854 3 1 0 0.824688 -1.273079 1.318764 4 1 0 1.304013 -2.124939 -0.194614 5 1 0 1.799525 0.000140 -1.283089 6 6 0 0.977996 1.206229 0.256298 7 1 0 1.299675 2.126374 -0.198612 8 1 0 0.823226 1.276088 1.316902 9 1 0 -1.300254 -2.127127 0.194097 10 6 0 -0.977564 -1.205733 -0.258114 11 6 0 -1.411647 -0.001369 0.280065 12 1 0 -0.822284 -1.273325 -1.318772 13 6 0 -0.979843 1.204571 -0.256258 14 1 0 -1.800291 -0.002717 1.283130 15 1 0 -0.824324 1.273840 -1.316747 16 1 0 -1.302993 2.124584 0.197777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5943810 4.0294364 2.4725551 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 231.7762687360 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) = -231.619314111 A.U. after 12 cycles Convg = 0.9759D-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 -0.000168806 -0.000408202 -0.000297102 2 6 -0.000005074 0.000501641 0.000101636 3 1 0.000004044 0.000027549 -0.000052875 4 1 -0.000089897 -0.000104847 -0.000045239 5 1 -0.000045316 0.000115674 0.000036862 6 6 0.000081154 -0.000389594 0.000072389 7 1 -0.000011852 -0.000012074 0.000183698 8 1 0.000055332 0.000135012 0.000090253 9 1 0.000025750 0.000084033 -0.000027678 10 6 0.000063827 0.000396377 -0.000392593 11 6 -0.000054964 -0.000398517 0.000032618 12 1 -0.000089946 -0.000043376 -0.000067589 13 6 0.000008282 0.000405648 0.000097183 14 1 0.000059205 -0.000116044 0.000000430 15 1 0.000009220 -0.000196123 0.000134040 16 1 0.000159042 0.000002844 0.000133968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501641 RMS 0.000182916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000328928 RMS 0.000124145 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.03999 0.00952 0.01228 0.01308 0.01509 Eigenvalues --- 0.01678 0.01983 0.02111 0.02244 0.02327 Eigenvalues --- 0.02553 0.02751 0.03208 0.03352 0.03725 Eigenvalues --- 0.04262 0.06977 0.09474 0.09482 0.10125 Eigenvalues --- 0.11505 0.11696 0.11812 0.12206 0.14912 Eigenvalues --- 0.15088 0.17294 0.17578 0.28284 0.35840 Eigenvalues --- 0.36647 0.37003 0.37567 0.38374 0.38721 Eigenvalues --- 0.39021 0.39334 0.39445 0.40088 0.45571 Eigenvalues --- 0.47805 0.497891000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.13201 -0.00042 0.00734 -0.24175 -0.36738 R6 R7 R8 R9 R10 1 0.00252 -0.00039 -0.12625 -0.16775 -0.06524 R11 R12 R13 R14 R15 1 0.03874 0.12354 -0.01172 0.00921 -0.00602 R16 R17 R18 R19 R20 1 -0.25764 -0.00280 -0.00603 0.13110 0.37729 R21 R22 R23 R24 R25 1 0.11765 0.16749 0.15711 0.00365 0.12655 R26 R27 R28 R29 R30 1 0.00283 0.12748 0.00015 -0.12188 0.00035 R31 R32 A1 A2 A3 1 -0.00747 -0.00310 -0.06249 -0.05974 -0.02593 A4 A5 A6 A7 A8 1 -0.01518 -0.01515 0.02950 0.06117 0.07151 A9 A10 A11 A12 A13 1 0.02814 -0.04870 -0.01336 -0.07145 0.00136 A14 A15 A16 A17 A18 1 -0.01971 0.02404 0.07251 0.06000 0.02588 D1 D2 D3 D4 D5 1 -0.10845 -0.10511 0.17330 0.17664 0.19556 D6 D7 D8 D9 D10 1 -0.11109 0.19009 -0.11657 0.17380 0.15104 D11 D12 D13 D14 D15 1 -0.07683 -0.09958 -0.13337 0.16820 -0.11925 D16 1 0.18232 RFO step: Lambda0=1.347991613D-07 Lambda=-1.65345858D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324090 RMS(Int)= 0.00000655 Iteration 2 RMS(Cart)= 0.00000545 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62409 0.00033 0.00000 0.00134 0.00134 2.62543 R2 2.02987 0.00010 0.00000 0.00030 0.00030 2.03016 R3 2.03304 0.00009 0.00000 0.00027 0.00027 2.03331 R4 4.64938 -0.00002 0.00000 -0.00547 -0.00547 4.64391 R5 3.82503 -0.00014 0.00000 -0.00664 -0.00664 3.81839 R6 4.52669 -0.00025 0.00000 -0.00525 -0.00525 4.52144 R7 2.03287 0.00006 0.00000 0.00021 0.00021 2.03307 R8 2.62413 0.00030 0.00000 0.00091 0.00091 2.62503 R9 5.05749 0.00015 0.00000 0.00155 0.00154 5.05903 R10 5.43845 -0.00004 0.00000 0.00287 0.00287 5.44132 R11 5.24085 0.00020 0.00000 0.00776 0.00776 5.24862 R12 5.05905 0.00006 0.00000 0.00122 0.00122 5.06027 R13 5.24162 0.00016 0.00000 0.00775 0.00775 5.24938 R14 4.52714 -0.00024 0.00000 -0.00666 -0.00666 4.52049 R15 5.24287 0.00021 0.00000 0.00417 0.00416 5.24703 R16 4.64987 -0.00002 0.00000 -0.00555 -0.00555 4.64432 R17 2.03274 0.00019 0.00000 0.00048 0.00048 2.03322 R18 2.02978 0.00006 0.00000 0.00021 0.00021 2.02999 R19 5.05983 0.00003 0.00000 0.00013 0.00013 5.05996 R20 3.82447 -0.00016 0.00000 -0.00373 -0.00373 3.82074 R21 4.52249 -0.00008 0.00000 -0.00022 -0.00022 4.52227 R22 4.64800 0.00002 0.00000 -0.00259 -0.00259 4.64541 R23 4.64782 -0.00001 0.00000 -0.00224 -0.00224 4.64558 R24 5.24432 0.00013 0.00000 0.00432 0.00432 5.24863 R25 4.52391 -0.00008 0.00000 -0.00210 -0.00210 4.52182 R26 2.03318 0.00003 0.00000 0.00016 0.00016 2.03334 R27 2.62431 0.00029 0.00000 0.00120 0.00121 2.62552 R28 2.02974 0.00015 0.00000 0.00048 0.00048 2.03022 R29 2.62420 0.00027 0.00000 0.00080 0.00080 2.62500 R30 2.03283 0.00006 0.00000 0.00026 0.00026 2.03308 R31 2.02969 0.00008 0.00000 0.00032 0.00032 2.03001 R32 2.03266 0.00019 0.00000 0.00051 0.00051 2.03317 A1 2.07466 -0.00008 0.00000 0.00008 0.00008 2.07474 A2 2.07819 0.00005 0.00000 -0.00108 -0.00108 2.07711 A3 1.98703 0.00005 0.00000 -0.00071 -0.00071 1.98632 A4 2.06341 -0.00006 0.00000 -0.00080 -0.00080 2.06262 A5 2.10238 0.00017 0.00000 0.00110 0.00109 2.10347 A6 2.06372 -0.00010 0.00000 -0.00100 -0.00099 2.06273 A7 2.07828 0.00002 0.00000 -0.00107 -0.00107 2.07720 A8 2.07449 0.00000 0.00000 0.00059 0.00059 2.07508 A9 1.98782 -0.00004 0.00000 -0.00130 -0.00130 1.98652 A10 2.07838 0.00001 0.00000 -0.00138 -0.00138 2.07700 A11 1.98724 0.00002 0.00000 -0.00090 -0.00090 1.98635 A12 2.07425 -0.00003 0.00000 0.00058 0.00057 2.07482 A13 2.10164 0.00020 0.00000 0.00176 0.00175 2.10339 A14 2.06372 -0.00008 0.00000 -0.00110 -0.00110 2.06262 A15 2.06412 -0.00012 0.00000 -0.00131 -0.00131 2.06281 A16 2.07415 0.00001 0.00000 0.00086 0.00086 2.07500 A17 2.07868 0.00000 0.00000 -0.00140 -0.00140 2.07728 A18 1.98790 -0.00004 0.00000 -0.00138 -0.00138 1.98651 D1 2.87629 -0.00004 0.00000 -0.00490 -0.00490 2.87139 D2 -0.61733 -0.00003 0.00000 -0.00732 -0.00733 -0.62466 D3 0.31780 -0.00009 0.00000 -0.00152 -0.00152 0.31628 D4 3.10737 -0.00008 0.00000 -0.00395 -0.00395 3.10342 D5 -3.10557 0.00002 0.00000 0.00351 0.00352 -3.10205 D6 0.61756 0.00007 0.00000 0.00722 0.00723 0.62479 D7 -0.31606 0.00003 0.00000 0.00113 0.00113 -0.31493 D8 -2.87611 0.00008 0.00000 0.00484 0.00483 -2.87128 D9 3.10728 -0.00008 0.00000 -0.00395 -0.00395 3.10333 D10 0.31774 -0.00005 0.00000 -0.00160 -0.00160 0.31614 D11 -0.61738 -0.00007 0.00000 -0.00737 -0.00738 -0.62475 D12 2.87627 -0.00005 0.00000 -0.00503 -0.00502 2.87124 D13 0.61693 0.00011 0.00000 0.00757 0.00758 0.62450 D14 -3.10593 0.00006 0.00000 0.00357 0.00358 -3.10236 D15 -2.87680 0.00009 0.00000 0.00527 0.00526 -2.87153 D16 -0.31647 0.00004 0.00000 0.00127 0.00127 -0.31521 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.010495 0.001800 NO RMS Displacement 0.003241 0.001200 NO Predicted change in Energy=-8.205982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174237 -0.072345 -0.026556 2 6 0 -0.015261 0.122346 1.335940 3 1 0 1.132557 0.156305 -0.454922 4 1 0 -0.651368 0.091395 -0.696856 5 1 0 -1.023293 0.137951 1.711566 6 6 0 1.015769 -0.123526 2.233797 7 1 0 0.831483 -0.000098 3.286621 8 1 0 2.024264 0.102052 1.940526 9 1 0 0.534425 -2.206099 -1.191216 10 6 0 0.350590 -2.082135 -0.138312 11 6 0 1.382197 -2.328276 0.759202 12 1 0 -0.657760 -2.308273 0.155473 13 6 0 1.193054 -2.134459 2.121637 14 1 0 2.390061 -2.343398 0.383091 15 1 0 0.235048 -2.363419 2.550341 16 1 0 2.019002 -2.297313 2.791609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389320 0.000000 3 H 1.074316 2.127399 0.000000 4 H 1.075982 2.130223 1.801426 0.000000 5 H 2.121172 1.075856 3.056419 2.437415 0.000000 6 C 2.412466 1.389108 2.705763 3.378500 2.121054 7 H 3.378511 2.130053 3.756894 4.251507 2.437222 8 H 2.705998 2.127346 2.556610 3.756981 3.056357 9 H 2.457453 3.479989 2.545750 2.632295 4.043167 10 C 2.020605 2.677125 2.392139 2.457666 3.199747 11 C 2.676903 2.879421 2.776610 3.479986 3.574305 12 H 2.392641 2.777447 3.106761 2.546550 2.922165 13 C 3.147227 2.677781 3.448175 4.037353 3.200656 14 H 3.199276 3.573987 2.920975 4.042870 4.424130 15 H 3.448640 2.777850 4.023199 4.166069 2.922981 16 H 4.036793 3.480222 4.164852 5.000619 4.043830 6 7 8 9 10 6 C 0.000000 7 H 1.075934 0.000000 8 H 1.074223 1.801425 0.000000 9 H 4.037266 5.000571 4.165932 0.000000 10 C 3.147303 4.036868 3.448685 1.075997 0.000000 11 C 2.677615 3.480165 2.777458 2.130205 1.389364 12 H 3.448659 4.165286 4.023597 1.801476 1.074345 13 C 2.021846 2.458336 2.392842 3.378449 2.412437 14 H 3.200253 4.043600 2.922265 2.437351 2.121218 15 H 2.393083 2.546199 3.106720 3.756810 2.705795 16 H 2.458248 2.632951 2.545844 4.251492 3.378512 11 12 13 14 15 11 C 0.000000 12 H 2.127514 0.000000 13 C 1.389089 2.705831 0.000000 14 H 1.075861 3.056511 2.121090 0.000000 15 H 2.127290 2.556470 1.074237 3.056379 0.000000 16 H 2.130061 3.756912 1.075906 2.437369 1.801408 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 -0.976675 -1.206523 -0.256783 2 6 0 -1.412761 -0.000502 0.277589 3 1 0 -0.822025 -1.278229 -1.317488 4 1 0 -1.300512 -2.126280 0.198096 5 1 0 -1.804616 -0.000877 1.279545 6 6 0 -0.978200 1.205942 -0.256519 7 1 0 -1.302050 2.125226 0.199192 8 1 0 -0.823667 1.278381 -1.317098 9 1 0 1.301770 -2.125403 -0.198276 10 6 0 0.977551 -1.205899 0.256876 11 6 0 1.412599 0.000432 -0.277755 12 1 0 0.823517 -1.277792 1.317689 13 6 0 0.977454 1.206538 0.256590 14 1 0 1.804016 0.000283 -1.279888 15 1 0 0.823147 1.278677 1.317237 16 1 0 1.300616 2.126089 -0.199005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904208 4.0318726 2.4708407 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 231.7379437965 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) = -231.619322449 A.U. after 13 cycles Convg = 0.9797D-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 0.000151276 -0.000168792 -0.000142909 2 6 -0.000006737 -0.000072085 0.000129825 3 1 -0.000046824 0.000029898 0.000032289 4 1 -0.000017247 -0.000022545 0.000005788 5 1 -0.000000925 0.000013941 0.000004066 6 6 -0.000004523 0.000095549 -0.000068333 7 1 -0.000014188 -0.000016182 0.000036025 8 1 -0.000001879 -0.000013616 -0.000022416 9 1 0.000006469 0.000014610 0.000002266 10 6 -0.000159516 0.000167718 0.000001160 11 6 0.000036699 0.000034769 0.000071150 12 1 0.000075549 0.000000181 -0.000001440 13 6 -0.000062332 -0.000091785 -0.000062641 14 1 -0.000001227 -0.000015340 0.000006184 15 1 -0.000007661 0.000027386 -0.000018031 16 1 0.000053066 0.000016293 0.000027019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168792 RMS 0.000065186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097115 RMS 0.000028856 Search for a saddle point. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04121 0.00829 0.01235 0.01328 0.01519 Eigenvalues --- 0.01738 0.01992 0.02112 0.02242 0.02327 Eigenvalues --- 0.02558 0.02750 0.03199 0.03367 0.03734 Eigenvalues --- 0.04271 0.07019 0.09462 0.09469 0.10108 Eigenvalues --- 0.11496 0.11690 0.11807 0.12198 0.14907 Eigenvalues --- 0.15083 0.17295 0.17588 0.28272 0.35836 Eigenvalues --- 0.36641 0.36996 0.37562 0.38374 0.38726 Eigenvalues --- 0.39021 0.39332 0.39436 0.40093 0.45564 Eigenvalues --- 0.47800 0.497621000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.13436 0.00090 -0.00811 0.26093 0.38677 R6 R7 R8 R9 R10 1 0.00865 0.00025 0.12435 0.16479 0.05522 R11 R12 R13 R14 R15 1 -0.06030 -0.12277 -0.01048 0.00639 -0.00439 R16 R17 R18 R19 R20 1 0.27686 0.00166 0.00576 -0.12718 -0.35835 R21 R22 R23 R24 R25 1 -0.11640 -0.15148 -0.14333 -0.01456 -0.11864 R26 R27 R28 R29 R30 1 -0.00348 -0.12898 0.00019 0.12024 -0.00058 R31 R32 A1 A2 A3 1 0.00690 0.00175 0.06222 0.06368 0.02827 A4 A5 A6 A7 A8 1 0.01588 0.01582 -0.02832 -0.05782 -0.07128 A9 A10 A11 A12 A13 1 -0.02466 0.05280 0.01616 0.07041 -0.00270 A14 A15 A16 A17 A18 1 0.02121 -0.02186 -0.07320 -0.05568 -0.02217 D1 D2 D3 D4 D5 1 0.12375 0.12863 -0.16785 -0.16296 -0.20393 D6 D7 D8 D9 D10 1 0.08651 -0.19027 0.10016 -0.16031 -0.14544 D11 D12 D13 D14 D15 1 0.10021 0.11507 0.10746 -0.17717 0.10113 D16 1 -0.18350 RFO step: Lambda0=5.086570393D-07 Lambda=-4.78515871D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060931 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 0.00010 0.00000 -0.00022 -0.00022 2.62521 R2 2.03016 -0.00006 0.00000 -0.00016 -0.00016 2.03001 R3 2.03331 0.00004 0.00000 0.00007 0.00007 2.03338 R4 4.64391 -0.00005 0.00000 -0.00026 -0.00026 4.64365 R5 3.81839 -0.00007 0.00000 -0.00009 -0.00009 3.81830 R6 4.52144 0.00000 0.00000 -0.00075 -0.00075 4.52069 R7 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03306 R8 2.62503 -0.00004 0.00000 0.00029 0.00029 2.62532 R9 5.05903 -0.00001 0.00000 -0.00037 -0.00037 5.05866 R10 5.44132 -0.00001 0.00000 -0.00042 -0.00042 5.44090 R11 5.24862 -0.00001 0.00000 -0.00094 -0.00094 5.24767 R12 5.06027 -0.00002 0.00000 -0.00191 -0.00191 5.05837 R13 5.24938 -0.00003 0.00000 -0.00214 -0.00214 5.24723 R14 4.52049 0.00003 0.00000 0.00006 0.00006 4.52055 R15 5.24703 0.00000 0.00000 0.00033 0.00033 5.24737 R16 4.64432 -0.00005 0.00000 -0.00063 -0.00063 4.64369 R17 2.03322 0.00003 0.00000 0.00012 0.00012 2.03334 R18 2.02999 0.00000 0.00000 0.00000 0.00000 2.02999 R19 5.05996 -0.00001 0.00000 -0.00166 -0.00166 5.05830 R20 3.82074 0.00002 0.00000 -0.00295 -0.00295 3.81778 R21 4.52227 0.00001 0.00000 -0.00198 -0.00198 4.52030 R22 4.64541 0.00001 0.00000 -0.00222 -0.00222 4.64319 R23 4.64558 0.00000 0.00000 -0.00212 -0.00212 4.64346 R24 5.24863 -0.00002 0.00000 -0.00174 -0.00174 5.24689 R25 4.52182 0.00002 0.00000 -0.00177 -0.00177 4.52005 R26 2.03334 0.00002 0.00000 0.00004 0.00004 2.03338 R27 2.62552 0.00005 0.00000 -0.00033 -0.00033 2.62519 R28 2.03022 -0.00007 0.00000 -0.00021 -0.00021 2.03001 R29 2.62500 -0.00004 0.00000 0.00029 0.00029 2.62528 R30 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R31 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R32 2.03317 0.00005 0.00000 0.00017 0.00017 2.03334 A1 2.07474 -0.00001 0.00000 -0.00004 -0.00004 2.07470 A2 2.07711 -0.00003 0.00000 -0.00002 -0.00002 2.07709 A3 1.98632 0.00002 0.00000 0.00023 0.00023 1.98655 A4 2.06262 0.00002 0.00000 0.00026 0.00026 2.06288 A5 2.10347 -0.00004 0.00000 -0.00039 -0.00039 2.10307 A6 2.06273 0.00002 0.00000 0.00014 0.00014 2.06287 A7 2.07720 0.00001 0.00000 -0.00008 -0.00008 2.07713 A8 2.07508 0.00000 0.00000 -0.00048 -0.00048 2.07460 A9 1.98652 0.00001 0.00000 -0.00001 -0.00001 1.98651 A10 2.07700 -0.00002 0.00000 0.00008 0.00008 2.07708 A11 1.98635 0.00002 0.00000 0.00021 0.00021 1.98656 A12 2.07482 -0.00003 0.00000 -0.00010 -0.00010 2.07472 A13 2.10339 -0.00001 0.00000 -0.00032 -0.00032 2.10308 A14 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A15 2.06281 0.00000 0.00000 0.00006 0.00006 2.06287 A16 2.07500 0.00000 0.00000 -0.00041 -0.00041 2.07460 A17 2.07728 0.00000 0.00000 -0.00013 -0.00013 2.07715 A18 1.98651 0.00001 0.00000 0.00000 0.00000 1.98651 D1 2.87139 -0.00002 0.00000 -0.00051 -0.00051 2.87088 D2 -0.62466 -0.00002 0.00000 -0.00045 -0.00045 -0.62510 D3 0.31628 0.00001 0.00000 -0.00090 -0.00090 0.31538 D4 3.10342 0.00002 0.00000 -0.00084 -0.00084 3.10258 D5 -3.10205 0.00002 0.00000 -0.00088 -0.00088 -3.10292 D6 0.62479 -0.00002 0.00000 0.00018 0.00018 0.62497 D7 -0.31493 0.00002 0.00000 -0.00079 -0.00079 -0.31572 D8 -2.87128 -0.00001 0.00000 0.00027 0.00027 -2.87101 D9 3.10333 0.00002 0.00000 -0.00073 -0.00073 3.10260 D10 0.31614 0.00002 0.00000 -0.00072 -0.00072 0.31542 D11 -0.62475 -0.00001 0.00000 -0.00032 -0.00032 -0.62507 D12 2.87124 -0.00002 0.00000 -0.00031 -0.00031 2.87094 D13 0.62450 -0.00001 0.00000 0.00050 0.00050 0.62500 D14 -3.10236 0.00003 0.00000 -0.00049 -0.00049 -3.10284 D15 -2.87153 0.00000 0.00000 0.00053 0.00053 -2.87100 D16 -0.31521 0.00003 0.00000 -0.00046 -0.00046 -0.31566 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001742 0.001800 YES RMS Displacement 0.000609 0.001200 YES Predicted change in Energy= 1.507607D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0743 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4575 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0206 -DE/DX = -0.0001 ! ! R6 R(1,12) 2.3926 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R8 R(2,6) 1.3891 -DE/DX = 0.0 ! ! R9 R(2,10) 2.6771 -DE/DX = 0.0 ! ! R10 R(2,11) 2.8794 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7774 -DE/DX = 0.0 ! ! R12 R(2,13) 2.6778 -DE/DX = 0.0 ! ! R13 R(2,15) 2.7778 -DE/DX = 0.0 ! ! R14 R(3,10) 2.3921 -DE/DX = 0.0 ! ! R15 R(3,11) 2.7766 -DE/DX = 0.0 ! ! R16 R(4,10) 2.4577 -DE/DX = -0.0001 ! ! R17 R(6,7) 1.0759 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,11) 2.6776 -DE/DX = 0.0 ! ! R20 R(6,13) 2.0218 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3931 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4582 -DE/DX = 0.0 ! ! R23 R(7,13) 2.4583 -DE/DX = 0.0 ! ! R24 R(8,11) 2.7775 -DE/DX = 0.0 ! ! R25 R(8,13) 2.3928 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.3894 -DE/DX = 0.0 ! ! R28 R(10,12) 1.0743 -DE/DX = -0.0001 ! ! R29 R(11,13) 1.3891 -DE/DX = 0.0 ! ! R30 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8736 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0095 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.8079 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.1792 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.5198 -DE/DX = 0.0 ! ! A6 A(5,2,6) 118.1857 -DE/DX = 0.0 ! ! A7 A(2,6,7) 119.015 -DE/DX = 0.0 ! ! A8 A(2,6,8) 118.8935 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8193 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0031 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8092 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8784 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.5156 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1794 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1903 -DE/DX = 0.0 ! ! A16 A(11,13,15) 118.8889 -DE/DX = 0.0 ! ! A17 A(11,13,16) 119.0195 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8188 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 164.5185 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -35.7901 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 18.1217 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 177.813 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -177.7343 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 35.7979 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -18.0442 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -164.5121 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 177.8076 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 18.1135 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) -35.7957 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) 164.5102 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) 35.7814 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) -177.752 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) -164.5266 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) -18.06 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174237 -0.072345 -0.026556 2 6 0 -0.015261 0.122346 1.335940 3 1 0 1.132557 0.156305 -0.454922 4 1 0 -0.651368 0.091395 -0.696856 5 1 0 -1.023293 0.137951 1.711566 6 6 0 1.015769 -0.123526 2.233797 7 1 0 0.831483 -0.000098 3.286621 8 1 0 2.024264 0.102052 1.940526 9 1 0 0.534425 -2.206099 -1.191216 10 6 0 0.350590 -2.082135 -0.138312 11 6 0 1.382197 -2.328276 0.759202 12 1 0 -0.657760 -2.308273 0.155473 13 6 0 1.193054 -2.134459 2.121637 14 1 0 2.390061 -2.343398 0.383091 15 1 0 0.235048 -2.363419 2.550341 16 1 0 2.019002 -2.297313 2.791609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389320 0.000000 3 H 1.074316 2.127399 0.000000 4 H 1.075982 2.130223 1.801426 0.000000 5 H 2.121172 1.075856 3.056419 2.437415 0.000000 6 C 2.412466 1.389108 2.705763 3.378500 2.121054 7 H 3.378511 2.130053 3.756894 4.251507 2.437222 8 H 2.705998 2.127346 2.556610 3.756981 3.056357 9 H 2.457453 3.479989 2.545750 2.632295 4.043167 10 C 2.020605 2.677125 2.392139 2.457666 3.199747 11 C 2.676903 2.879421 2.776610 3.479986 3.574305 12 H 2.392641 2.777447 3.106761 2.546550 2.922165 13 C 3.147227 2.677781 3.448175 4.037353 3.200656 14 H 3.199276 3.573987 2.920975 4.042870 4.424130 15 H 3.448640 2.777850 4.023199 4.166069 2.922981 16 H 4.036793 3.480222 4.164852 5.000619 4.043830 6 7 8 9 10 6 C 0.000000 7 H 1.075934 0.000000 8 H 1.074223 1.801425 0.000000 9 H 4.037266 5.000571 4.165932 0.000000 10 C 3.147303 4.036868 3.448685 1.075997 0.000000 11 C 2.677615 3.480165 2.777458 2.130205 1.389364 12 H 3.448659 4.165286 4.023597 1.801476 1.074345 13 C 2.021846 2.458336 2.392842 3.378449 2.412437 14 H 3.200253 4.043600 2.922265 2.437351 2.121218 15 H 2.393083 2.546199 3.106720 3.756810 2.705795 16 H 2.458248 2.632951 2.545844 4.251492 3.378512 11 12 13 14 15 11 C 0.000000 12 H 2.127514 0.000000 13 C 1.389089 2.705831 0.000000 14 H 1.075861 3.056511 2.121090 0.000000 15 H 2.127290 2.556470 1.074237 3.056379 0.000000 16 H 2.130061 3.756912 1.075906 2.437369 1.801408 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 -0.976675 -1.206523 -0.256783 2 6 0 -1.412761 -0.000502 0.277589 3 1 0 -0.822025 -1.278229 -1.317488 4 1 0 -1.300512 -2.126280 0.198096 5 1 0 -1.804616 -0.000877 1.279545 6 6 0 -0.978200 1.205942 -0.256519 7 1 0 -1.302050 2.125226 0.199192 8 1 0 -0.823667 1.278381 -1.317098 9 1 0 1.301770 -2.125403 -0.198276 10 6 0 0.977551 -1.205899 0.256876 11 6 0 1.412599 0.000432 -0.277755 12 1 0 0.823517 -1.277792 1.317689 13 6 0 0.977454 1.206538 0.256590 14 1 0 1.804016 0.000283 -1.279888 15 1 0 0.823147 1.278677 1.317237 16 1 0 1.300616 2.126089 -0.199005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904208 4.0318726 2.4708407 ********************************************************************** 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 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03229 -0.95515 -0.87208 Alpha occ. eigenvalues -- -0.76457 -0.74763 -0.65468 -0.63087 -0.60680 Alpha occ. eigenvalues -- -0.57227 -0.52886 -0.50788 -0.50745 -0.50305 Alpha occ. eigenvalues -- -0.47901 -0.33695 -0.28117 Alpha virt. eigenvalues -- 0.14423 0.20653 0.28004 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34102 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38820 0.41867 0.53029 0.53984 Alpha virt. eigenvalues -- 0.57312 0.57366 0.87996 0.88828 0.89368 Alpha virt. eigenvalues -- 0.93599 0.97946 0.98270 1.06959 1.07131 Alpha virt. eigenvalues -- 1.07492 1.09167 1.12136 1.14686 1.20020 Alpha virt. eigenvalues -- 1.26116 1.28959 1.29579 1.31544 1.33179 Alpha virt. eigenvalues -- 1.34294 1.38371 1.40628 1.41952 1.43381 Alpha virt. eigenvalues -- 1.45968 1.48849 1.61266 1.62737 1.67663 Alpha virt. eigenvalues -- 1.77700 1.95792 2.00041 2.28237 2.30758 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372846 0.438119 0.397047 0.387653 -0.042396 -0.112765 2 C 0.438119 5.303438 -0.049730 -0.044472 0.407683 0.438827 3 H 0.397047 -0.049730 0.474478 -0.024083 0.002275 0.000558 4 H 0.387653 -0.044472 -0.024083 0.471768 -0.002379 0.003383 5 H -0.042396 0.407683 0.002275 -0.002379 0.468766 -0.042387 6 C -0.112765 0.438827 0.000558 0.003383 -0.042387 5.372583 7 H 0.003384 -0.044508 -0.000042 -0.000062 -0.002381 0.387660 8 H 0.000551 -0.049730 0.001853 -0.000042 0.002274 0.397091 9 H -0.010565 0.001081 -0.000562 -0.000289 -0.000016 0.000187 10 C 0.093818 -0.055747 -0.021017 -0.010552 0.000216 -0.018440 11 C -0.055784 -0.052576 -0.006380 0.001081 0.000010 -0.055634 12 H -0.020979 -0.006365 0.000959 -0.000561 0.000398 0.000460 13 C -0.018439 -0.055605 0.000461 0.000187 0.000218 0.092913 14 H 0.000217 0.000010 0.000399 -0.000016 0.000004 0.000217 15 H 0.000460 -0.006368 -0.000005 -0.000011 0.000396 -0.020914 16 H 0.000186 0.001077 -0.000011 0.000000 -0.000016 -0.010488 7 8 9 10 11 12 1 C 0.003384 0.000551 -0.010565 0.093818 -0.055784 -0.020979 2 C -0.044508 -0.049730 0.001081 -0.055747 -0.052576 -0.006365 3 H -0.000042 0.001853 -0.000562 -0.021017 -0.006380 0.000959 4 H -0.000062 -0.000042 -0.000289 -0.010552 0.001081 -0.000561 5 H -0.002381 0.002274 -0.000016 0.000216 0.000010 0.000398 6 C 0.387660 0.397091 0.000187 -0.018440 -0.055634 0.000460 7 H 0.471759 -0.024097 0.000000 0.000186 0.001078 -0.000011 8 H -0.024097 0.474356 -0.000011 0.000459 -0.006379 -0.000005 9 H 0.000000 -0.000011 0.471800 0.387643 -0.044485 -0.024081 10 C 0.000186 0.000459 0.387643 5.372853 0.438138 0.397037 11 C 0.001078 -0.006379 -0.044485 0.438138 5.303522 -0.049710 12 H -0.000011 -0.000005 -0.024081 0.397037 -0.049710 0.474432 13 C -0.010478 -0.020934 0.003384 -0.112788 0.438807 0.000555 14 H -0.000016 0.000397 -0.002378 -0.042390 0.407680 0.002274 15 H -0.000561 0.000955 -0.000042 0.000548 -0.049737 0.001853 16 H -0.000289 -0.000562 -0.000062 0.003384 -0.044503 -0.000042 13 14 15 16 1 C -0.018439 0.000217 0.000460 0.000186 2 C -0.055605 0.000010 -0.006368 0.001077 3 H 0.000461 0.000399 -0.000005 -0.000011 4 H 0.000187 -0.000016 -0.000011 0.000000 5 H 0.000218 0.000004 0.000396 -0.000016 6 C 0.092913 0.000217 -0.020914 -0.010488 7 H -0.010478 -0.000016 -0.000561 -0.000289 8 H -0.020934 0.000397 0.000955 -0.000562 9 H 0.003384 -0.002378 -0.000042 -0.000062 10 C -0.112788 -0.042390 0.000548 0.003384 11 C 0.438807 0.407680 -0.049737 -0.044503 12 H 0.000555 0.002274 0.001853 -0.000042 13 C 5.372595 -0.042383 0.397089 0.387661 14 H -0.042383 0.468751 0.002274 -0.002379 15 H 0.397089 0.002274 0.474341 -0.024095 16 H 0.387661 -0.002379 -0.024095 0.471747 Mulliken atomic charges: 1 1 C -0.433352 2 C -0.225136 3 H 0.223797 4 H 0.218395 5 H 0.207335 6 C -0.433251 7 H 0.218379 8 H 0.223822 9 H 0.218396 10 C -0.433348 11 C -0.225128 12 H 0.223785 13 C -0.433243 14 H 0.207339 15 H 0.223816 16 H 0.218393 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008840 2 C -0.017800 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.008950 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008833 11 C -0.017789 12 H 0.000000 13 C 0.008966 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 570.0161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0003 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3721 YY= -35.6410 ZZ= -36.8767 XY= -0.0027 XZ= -2.0252 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3223 ZZ= 2.0865 XY= -0.0027 XZ= -2.0252 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= 0.0075 ZZZ= 0.0003 XYY= 0.0002 XXY= -0.0052 XXZ= 0.0038 XZZ= 0.0029 YZZ= 0.0036 YYZ= 0.0000 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8212 YYYY= -308.2405 ZZZZ= -86.4938 XXXY= -0.0176 XXXZ= -13.2389 YYYX= -0.0025 YYYZ= -0.0030 ZZZX= -2.6551 ZZZY= -0.0021 XXYY= -111.5007 XXZZ= -73.4916 YYZZ= -68.8253 XXYZ= -0.0019 YYXZ= -4.0241 ZZXY= -0.0023 N-N= 2.317379437965D+02 E-N=-1.001816169327D+03 KE= 2.312260045268D+02 Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,4,D2,0 C,2,B5,1,A4,4,D3,0 H,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 H,1,B8,2,A7,6,D6,0 C,1,B9,2,A8,6,D7,0 C,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 C,11,B12,10,A11,1,D10,0 H,11,B13,10,A12,1,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 Variables: B1=1.38931966 B2=1.07431585 B3=1.0759821 B4=1.07585637 B5=1.38910836 B6=1.07593414 B7=1.07422321 B8=2.4574531 B9=2.0206053 B10=1.38936394 B11=1.07434514 B12=1.38908902 B13=1.07586137 B14=1.07423693 B15=1.0759064 A1=118.87363186 A2=119.00954564 A3=118.17919365 A4=120.51975214 A5=119.01504728 A6=118.89345559 A7=127.33296297 A8=101.86041987 A9=101.84636019 A10=96.44924155 A11=120.51559366 A12=118.17939383 A13=118.88886043 A14=119.01952395 D1=-146.39686138 D2=18.12168635 D3=177.81300155 D4=-177.73425096 D5=35.79788114 D6=67.31914164 D7=68.46543066 D8=-54.9830025 D9=66.37042859 D10=68.48981592 D11=-91.20431499 D12=35.78138804 D13=-177.75200782 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|11-Feb-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C ,0.1742372087,-0.072344708,-0.0265562525|C,-0.0152610618,0.1223456267, 1.3359396918|H,1.1325570058,0.15630488,-0.4549218392|H,-0.6513684866,0 .0913951034,-0.6968561749|H,-1.0232931166,0.1379507415,1.7115655406|C, 1.0157685917,-0.1235257521,2.2337966775|H,0.8314831395,-0.0000981095,3 .2866208608|H,2.0242639178,0.1020518468,1.9405264282|H,0.5344253329,-2 .2060992001,-1.1912158765|C,0.3505896193,-2.0821347964,-0.1383123469|C ,1.3821973852,-2.3282763091,0.7592019606|H,-0.6577599723,-2.3082733298 ,0.1554732133|C,1.1930541078,-2.1344588318,2.1216365089|H,2.3900613675 ,-2.3433975901,0.3830912891|H,0.235048327,-2.3634189046,2.5503405983|H ,2.0190018106,-2.2973126432,2.7916093583||Version=IA32W-G03RevE.01|Sta te=1-A|HF=-231.6193224|RMSD=9.797e-009|RMSF=6.519e-005|Thermal=0.|Dipo le=0.0000725,-0.0001505,0.0000948|PG=C01 [X(C6H10)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 12:26:11 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chairTS1stgues22s.chk Charge = 0 Multiplicity = 1 C,0,0.1742372087,-0.072344708,-0.0265562525 C,0,-0.0152610618,0.1223456267,1.3359396918 H,0,1.1325570058,0.15630488,-0.4549218392 H,0,-0.6513684866,0.0913951034,-0.6968561749 H,0,-1.0232931166,0.1379507415,1.7115655406 C,0,1.0157685917,-0.1235257521,2.2337966775 H,0,0.8314831395,-0.0000981095,3.2866208608 H,0,2.0242639178,0.1020518468,1.9405264282 H,0,0.5344253329,-2.2060992001,-1.1912158765 C,0,0.3505896193,-2.0821347964,-0.1383123469 C,0,1.3821973852,-2.3282763091,0.7592019606 H,0,-0.6577599723,-2.3082733298,0.1554732133 C,0,1.1930541078,-2.1344588318,2.1216365089 H,0,2.3900613675,-2.3433975901,0.3830912891 H,0,0.235048327,-2.3634189046,2.5503405983 H,0,2.0190018106,-2.2973126432,2.7916093583 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4575 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.0206 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.3926 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.3891 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.6771 calculate D2E/DX2 analytically ! ! R10 R(2,11) 2.8794 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.7774 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.6778 calculate D2E/DX2 analytically ! ! R13 R(2,15) 2.7778 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.3921 calculate D2E/DX2 analytically ! ! R15 R(3,11) 2.7766 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.4577 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0759 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(6,11) 2.6776 calculate D2E/DX2 analytically ! ! R20 R(6,13) 2.0218 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3931 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4582 calculate D2E/DX2 analytically ! ! R23 R(7,13) 2.4583 calculate D2E/DX2 analytically ! ! R24 R(8,11) 2.7775 calculate D2E/DX2 analytically ! ! R25 R(8,13) 2.3928 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.3894 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.0743 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.3891 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(13,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(13,16) 1.0759 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.8736 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0095 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.8079 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.1792 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.5198 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 118.1857 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 119.015 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 118.8935 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8193 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.0031 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8092 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8784 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 120.5156 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 118.1794 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1903 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 118.8889 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 119.0195 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8188 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 164.5185 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -35.7901 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 18.1217 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 177.813 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) -177.7343 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 35.7979 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) -18.0442 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) -164.5121 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 177.8076 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 18.1135 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) -35.7957 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) 164.5102 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) 35.7814 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) -177.752 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) -164.5266 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) -18.06 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 0.174237 -0.072345 -0.026556 2 6 0 -0.015261 0.122346 1.335940 3 1 0 1.132557 0.156305 -0.454922 4 1 0 -0.651368 0.091395 -0.696856 5 1 0 -1.023293 0.137951 1.711566 6 6 0 1.015769 -0.123526 2.233797 7 1 0 0.831483 -0.000098 3.286621 8 1 0 2.024264 0.102052 1.940526 9 1 0 0.534425 -2.206099 -1.191216 10 6 0 0.350590 -2.082135 -0.138312 11 6 0 1.382197 -2.328276 0.759202 12 1 0 -0.657760 -2.308273 0.155473 13 6 0 1.193054 -2.134459 2.121637 14 1 0 2.390061 -2.343398 0.383091 15 1 0 0.235048 -2.363419 2.550341 16 1 0 2.019002 -2.297313 2.791609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389320 0.000000 3 H 1.074316 2.127399 0.000000 4 H 1.075982 2.130223 1.801426 0.000000 5 H 2.121172 1.075856 3.056419 2.437415 0.000000 6 C 2.412466 1.389108 2.705763 3.378500 2.121054 7 H 3.378511 2.130053 3.756894 4.251507 2.437222 8 H 2.705998 2.127346 2.556610 3.756981 3.056357 9 H 2.457453 3.479989 2.545750 2.632295 4.043167 10 C 2.020605 2.677125 2.392139 2.457666 3.199747 11 C 2.676903 2.879421 2.776610 3.479986 3.574305 12 H 2.392641 2.777447 3.106761 2.546550 2.922165 13 C 3.147227 2.677781 3.448175 4.037353 3.200656 14 H 3.199276 3.573987 2.920975 4.042870 4.424130 15 H 3.448640 2.777850 4.023199 4.166069 2.922981 16 H 4.036793 3.480222 4.164852 5.000619 4.043830 6 7 8 9 10 6 C 0.000000 7 H 1.075934 0.000000 8 H 1.074223 1.801425 0.000000 9 H 4.037266 5.000571 4.165932 0.000000 10 C 3.147303 4.036868 3.448685 1.075997 0.000000 11 C 2.677615 3.480165 2.777458 2.130205 1.389364 12 H 3.448659 4.165286 4.023597 1.801476 1.074345 13 C 2.021846 2.458336 2.392842 3.378449 2.412437 14 H 3.200253 4.043600 2.922265 2.437351 2.121218 15 H 2.393083 2.546199 3.106720 3.756810 2.705795 16 H 2.458248 2.632951 2.545844 4.251492 3.378512 11 12 13 14 15 11 C 0.000000 12 H 2.127514 0.000000 13 C 1.389089 2.705831 0.000000 14 H 1.075861 3.056511 2.121090 0.000000 15 H 2.127290 2.556470 1.074237 3.056379 0.000000 16 H 2.130061 3.756912 1.075906 2.437369 1.801408 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 -0.976675 -1.206523 -0.256783 2 6 0 -1.412761 -0.000502 0.277589 3 1 0 -0.822025 -1.278229 -1.317488 4 1 0 -1.300512 -2.126280 0.198096 5 1 0 -1.804616 -0.000877 1.279545 6 6 0 -0.978200 1.205942 -0.256519 7 1 0 -1.302050 2.125226 0.199192 8 1 0 -0.823667 1.278381 -1.317098 9 1 0 1.301770 -2.125403 -0.198276 10 6 0 0.977551 -1.205899 0.256876 11 6 0 1.412599 0.000432 -0.277755 12 1 0 0.823517 -1.277792 1.317689 13 6 0 0.977454 1.206538 0.256590 14 1 0 1.804016 0.000283 -1.279888 15 1 0 0.823147 1.278677 1.317237 16 1 0 1.300616 2.126089 -0.199005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904208 4.0318726 2.4708407 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 231.7379437965 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: chairTS1stgues22s.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) = -231.619322449 A.U. after 1 cycles Convg = 0.3891D-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= 9.84D-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. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.43D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 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 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15035 -1.10047 -1.03229 -0.95515 -0.87208 Alpha occ. eigenvalues -- -0.76457 -0.74763 -0.65468 -0.63087 -0.60680 Alpha occ. eigenvalues -- -0.57227 -0.52886 -0.50788 -0.50745 -0.50305 Alpha occ. eigenvalues -- -0.47901 -0.33695 -0.28117 Alpha virt. eigenvalues -- 0.14423 0.20653 0.28004 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32786 0.33096 0.34102 0.37756 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38820 0.41867 0.53029 0.53984 Alpha virt. eigenvalues -- 0.57312 0.57366 0.87996 0.88828 0.89368 Alpha virt. eigenvalues -- 0.93599 0.97946 0.98270 1.06959 1.07131 Alpha virt. eigenvalues -- 1.07492 1.09167 1.12136 1.14686 1.20020 Alpha virt. eigenvalues -- 1.26116 1.28959 1.29579 1.31544 1.33179 Alpha virt. eigenvalues -- 1.34294 1.38371 1.40628 1.41952 1.43381 Alpha virt. eigenvalues -- 1.45968 1.48849 1.61266 1.62737 1.67663 Alpha virt. eigenvalues -- 1.77700 1.95792 2.00041 2.28237 2.30758 Alpha virt. eigenvalues -- 2.75350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372846 0.438119 0.397047 0.387653 -0.042396 -0.112765 2 C 0.438119 5.303438 -0.049730 -0.044472 0.407683 0.438827 3 H 0.397047 -0.049730 0.474478 -0.024083 0.002275 0.000558 4 H 0.387653 -0.044472 -0.024083 0.471768 -0.002379 0.003383 5 H -0.042396 0.407683 0.002275 -0.002379 0.468766 -0.042387 6 C -0.112765 0.438827 0.000558 0.003383 -0.042387 5.372583 7 H 0.003384 -0.044508 -0.000042 -0.000062 -0.002381 0.387660 8 H 0.000551 -0.049730 0.001853 -0.000042 0.002274 0.397091 9 H -0.010565 0.001081 -0.000562 -0.000289 -0.000016 0.000187 10 C 0.093819 -0.055747 -0.021017 -0.010552 0.000216 -0.018440 11 C -0.055784 -0.052576 -0.006380 0.001081 0.000010 -0.055634 12 H -0.020979 -0.006365 0.000959 -0.000561 0.000398 0.000460 13 C -0.018439 -0.055605 0.000461 0.000187 0.000218 0.092913 14 H 0.000217 0.000010 0.000399 -0.000016 0.000004 0.000217 15 H 0.000460 -0.006368 -0.000005 -0.000011 0.000396 -0.020914 16 H 0.000186 0.001077 -0.000011 0.000000 -0.000016 -0.010488 7 8 9 10 11 12 1 C 0.003384 0.000551 -0.010565 0.093819 -0.055784 -0.020979 2 C -0.044508 -0.049730 0.001081 -0.055747 -0.052576 -0.006365 3 H -0.000042 0.001853 -0.000562 -0.021017 -0.006380 0.000959 4 H -0.000062 -0.000042 -0.000289 -0.010552 0.001081 -0.000561 5 H -0.002381 0.002274 -0.000016 0.000216 0.000010 0.000398 6 C 0.387660 0.397091 0.000187 -0.018440 -0.055634 0.000460 7 H 0.471759 -0.024097 0.000000 0.000186 0.001078 -0.000011 8 H -0.024097 0.474356 -0.000011 0.000459 -0.006379 -0.000005 9 H 0.000000 -0.000011 0.471800 0.387643 -0.044485 -0.024081 10 C 0.000186 0.000459 0.387643 5.372853 0.438137 0.397037 11 C 0.001078 -0.006379 -0.044485 0.438137 5.303522 -0.049710 12 H -0.000011 -0.000005 -0.024081 0.397037 -0.049710 0.474432 13 C -0.010478 -0.020934 0.003384 -0.112788 0.438807 0.000555 14 H -0.000016 0.000397 -0.002378 -0.042390 0.407680 0.002274 15 H -0.000561 0.000955 -0.000042 0.000548 -0.049737 0.001853 16 H -0.000289 -0.000562 -0.000062 0.003384 -0.044503 -0.000042 13 14 15 16 1 C -0.018439 0.000217 0.000460 0.000186 2 C -0.055605 0.000010 -0.006368 0.001077 3 H 0.000461 0.000399 -0.000005 -0.000011 4 H 0.000187 -0.000016 -0.000011 0.000000 5 H 0.000218 0.000004 0.000396 -0.000016 6 C 0.092913 0.000217 -0.020914 -0.010488 7 H -0.010478 -0.000016 -0.000561 -0.000289 8 H -0.020934 0.000397 0.000955 -0.000562 9 H 0.003384 -0.002378 -0.000042 -0.000062 10 C -0.112788 -0.042390 0.000548 0.003384 11 C 0.438807 0.407680 -0.049737 -0.044503 12 H 0.000555 0.002274 0.001853 -0.000042 13 C 5.372595 -0.042383 0.397089 0.387661 14 H -0.042383 0.468751 0.002274 -0.002379 15 H 0.397089 0.002274 0.474341 -0.024095 16 H 0.387661 -0.002379 -0.024095 0.471747 Mulliken atomic charges: 1 1 C -0.433352 2 C -0.225136 3 H 0.223797 4 H 0.218395 5 H 0.207335 6 C -0.433251 7 H 0.218379 8 H 0.223822 9 H 0.218396 10 C -0.433348 11 C -0.225128 12 H 0.223785 13 C -0.433243 14 H 0.207339 15 H 0.223816 16 H 0.218393 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008840 2 C -0.017800 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.008950 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008833 11 C -0.017789 12 H 0.000000 13 C 0.008966 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084241 2 C -0.212200 3 H -0.009786 4 H 0.017890 5 H 0.027402 6 C 0.084086 7 H 0.018048 8 H -0.009672 9 H 0.017870 10 C 0.084200 11 C -0.212203 12 H -0.009762 13 C 0.084067 14 H 0.027416 15 H -0.009656 16 H 0.018060 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092345 2 C -0.184798 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092461 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092308 11 C -0.184786 12 H 0.000000 13 C 0.092470 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 570.0161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0003 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3721 YY= -35.6410 ZZ= -36.8767 XY= -0.0027 XZ= -2.0252 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4088 YY= 3.3223 ZZ= 2.0865 XY= -0.0027 XZ= -2.0252 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= 0.0075 ZZZ= 0.0003 XYY= 0.0002 XXY= -0.0052 XXZ= 0.0038 XZZ= 0.0029 YZZ= 0.0036 YYZ= 0.0000 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.8212 YYYY= -308.2405 ZZZZ= -86.4938 XXXY= -0.0176 XXXZ= -13.2389 YYYX= -0.0025 YYYZ= -0.0030 ZZZX= -2.6551 ZZZY= -0.0021 XXYY= -111.5007 XXZZ= -73.4916 YYZZ= -68.8253 XXYZ= -0.0019 YYXZ= -4.0241 ZZXY= -0.0023 N-N= 2.317379437965D+02 E-N=-1.001816169423D+03 KE= 2.312260045655D+02 Exact polarizability: 64.165 -0.003 70.957 -5.791 -0.002 49.768 Approx polarizability: 63.862 -0.003 69.214 -7.392 -0.003 45.876 Full mass-weighted force constant matrix: Low frequencies --- -817.9158 -0.0010 -0.0009 -0.0003 0.3796 4.7122 Low frequencies --- 6.6057 209.5341 395.4987 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0280549 2.5549913 0.4529986 Diagonal vibrational hyperpolarizability: 0.0025188 -0.1369722 -0.0017001 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 -- -817.9158 209.5337 395.4987 Red. masses -- 9.8856 2.2193 6.7605 Frc consts -- 3.8965 0.0574 0.6230 IR Inten -- 5.8277 1.5710 0.0000 Raman Activ -- 0.0028 0.0000 16.9855 Depolar (P) -- 0.2911 0.6410 0.3810 Depolar (U) -- 0.4509 0.7812 0.5518 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 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 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 10 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 11 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 12 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 13 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.03 15 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 16 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 4 5 6 A A A Frequencies -- 419.0069 421.9714 497.0003 Red. masses -- 4.3746 1.9985 1.8040 Frc consts -- 0.4525 0.2097 0.2625 IR Inten -- 0.0033 6.3513 0.0000 Raman Activ -- 17.2419 0.0059 3.8829 Depolar (P) -- 0.7500 0.7492 0.5437 Depolar (U) -- 0.8571 0.8566 0.7044 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.25 0.24 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.01 0.11 0.01 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.04 -0.06 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.04 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 10 6 0.19 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 11 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 12 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 13 6 -0.20 -0.17 -0.04 -0.04 0.06 -0.06 0.00 -0.09 0.06 14 1 0.01 -0.11 0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 527.9208 574.5714 875.9791 Red. masses -- 1.5778 2.6371 1.5999 Frc consts -- 0.2591 0.5129 0.7233 IR Inten -- 1.2892 0.0000 169.6597 Raman Activ -- 0.0000 36.1387 0.0818 Depolar (P) -- 0.7320 0.7494 0.7227 Depolar (U) -- 0.8453 0.8568 0.8390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.16 0.00 0.02 3 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.04 0.03 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.39 0.03 -0.13 5 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.37 0.00 -0.19 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.39 -0.03 -0.13 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.16 -0.04 0.04 9 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.33 -0.03 -0.10 10 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.00 11 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.12 -0.02 0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.29 0.00 -0.16 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.33 0.03 -0.10 10 11 12 A A A Frequencies -- 876.4799 904.8745 909.4986 Red. masses -- 1.3923 1.1813 1.1445 Frc consts -- 0.6302 0.5699 0.5578 IR Inten -- 1.4232 30.2261 0.0128 Raman Activ -- 9.6905 0.0003 0.7411 Depolar (P) -- 0.7227 0.3800 0.7500 Depolar (U) -- 0.8390 0.5507 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 1 -0.12 -0.05 -0.03 -0.18 0.03 -0.05 0.29 0.20 0.07 4 1 0.27 0.02 0.15 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 5 1 0.39 0.00 0.14 0.00 0.11 0.00 0.00 0.06 0.00 6 6 0.00 -0.03 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 7 1 0.28 -0.02 0.15 0.42 0.02 0.17 0.20 -0.11 0.25 8 1 -0.12 0.05 -0.03 0.18 0.03 0.05 -0.29 0.19 -0.07 9 1 -0.34 0.02 -0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 10 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 11 6 0.12 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 12 1 0.15 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 13 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 14 1 -0.44 0.00 -0.17 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.15 0.06 0.04 -0.18 0.03 -0.05 -0.28 -0.19 -0.07 16 1 -0.34 -0.02 -0.17 -0.42 0.02 -0.16 0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1019.0158 1087.2181 1097.1828 Red. masses -- 1.2972 1.9459 1.2735 Frc consts -- 0.7937 1.3552 0.9033 IR Inten -- 3.4951 0.0000 38.5868 Raman Activ -- 0.0003 36.2082 0.0000 Depolar (P) -- 0.4309 0.1280 0.4602 Depolar (U) -- 0.6023 0.2269 0.6304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 3 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 4 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 5 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 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 0.03 0.09 0.01 -0.25 0.08 -0.05 9 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 10 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 11 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 12 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 13 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 14 1 0.00 0.20 0.00 0.33 0.00 0.18 -0.42 0.00 -0.16 15 1 0.24 0.29 0.10 -0.03 0.09 -0.01 -0.24 -0.08 -0.05 16 1 -0.01 -0.15 -0.22 -0.14 -0.22 -0.28 0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.3124 1135.3748 1137.0244 Red. masses -- 1.0526 1.7021 1.0261 Frc consts -- 0.7604 1.2928 0.7816 IR Inten -- 0.0003 4.3086 2.7614 Raman Activ -- 3.5555 0.0000 0.0001 Depolar (P) -- 0.7500 0.7466 0.4188 Depolar (U) -- 0.8571 0.8549 0.5904 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 4 1 -0.26 0.16 0.10 0.32 -0.27 -0.10 0.24 -0.12 -0.06 5 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 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 1 -0.26 -0.16 0.10 0.31 0.27 -0.10 -0.24 -0.12 0.06 10 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 11 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 12 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 16 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.7568 1221.8543 1247.0780 Red. masses -- 1.2578 1.1707 1.2331 Frc consts -- 1.0054 1.0297 1.1299 IR Inten -- 0.0003 0.0001 0.0031 Raman Activ -- 20.9405 12.4879 7.7165 Depolar (P) -- 0.6628 0.0858 0.7500 Depolar (U) -- 0.7972 0.1580 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.06 0.01 -0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 4 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.07 0.09 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.02 0.02 7 1 0.40 0.20 0.00 -0.03 -0.02 0.01 -0.35 -0.06 -0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.34 -0.05 -0.05 9 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.07 0.09 10 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.06 -0.01 -0.02 11 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 12 1 -0.16 0.00 -0.01 -0.44 0.03 -0.12 0.32 0.05 0.05 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.02 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.34 0.05 -0.05 16 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 -0.35 0.06 -0.09 22 23 24 A A A Frequencies -- 1266.9101 1367.9523 1391.5421 Red. masses -- 1.3423 1.4598 1.8731 Frc consts -- 1.2694 1.6095 2.1370 IR Inten -- 6.1827 2.9440 0.0002 Raman Activ -- 0.0033 0.0002 23.8511 Depolar (P) -- 0.7471 0.6908 0.2104 Depolar (U) -- 0.8552 0.8171 0.3476 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 1 -0.41 0.08 -0.07 0.20 -0.19 -0.02 0.19 -0.39 -0.03 4 1 -0.24 -0.03 -0.14 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 -0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 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 -0.39 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 1 -0.24 0.03 -0.14 -0.14 -0.09 0.02 0.12 0.10 -0.06 10 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 11 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 12 1 -0.40 -0.08 -0.07 -0.20 -0.19 0.02 -0.19 -0.39 0.03 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.39 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1412.0046 1414.3622 1575.3010 Red. masses -- 1.3656 1.9620 1.4004 Frc consts -- 1.6042 2.3124 2.0476 IR Inten -- 0.0010 1.1705 4.9243 Raman Activ -- 26.1105 0.0233 0.0001 Depolar (P) -- 0.7500 0.7500 0.1564 Depolar (U) -- 0.8571 0.8571 0.2704 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.08 -0.21 -0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 4 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 0.00 0.62 0.00 -0.03 -0.02 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.19 0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 9 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 10 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 11 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 12 1 0.08 0.21 -0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 13 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 0.02 0.17 0.00 -0.50 0.00 15 1 -0.07 0.19 0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 16 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1606.0121 1677.8037 1679.5182 Red. masses -- 1.2439 1.4324 1.2232 Frc consts -- 1.8903 2.3757 2.0329 IR Inten -- 0.0000 0.1973 11.5034 Raman Activ -- 18.3518 0.0023 0.0003 Depolar (P) -- 0.7500 0.6912 0.7485 Depolar (U) -- 0.8571 0.8174 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 2 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 3 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 4 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 5 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 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 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.05 9 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 10 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 11 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 12 1 -0.08 0.26 0.02 -0.11 0.35 0.03 -0.07 0.33 0.05 13 6 0.00 0.00 -0.02 -0.01 -0.07 -0.02 -0.01 0.06 0.03 14 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 15 1 0.08 0.26 -0.02 0.11 0.33 -0.03 -0.07 -0.33 0.05 16 1 -0.07 0.19 0.29 0.01 0.08 0.28 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7612 1732.1660 3299.1189 Red. masses -- 1.2186 2.5179 1.0599 Frc consts -- 2.0283 4.4511 6.7972 IR Inten -- 0.0002 0.0000 14.7367 Raman Activ -- 18.7382 3.3747 11.4217 Depolar (P) -- 0.7471 0.7500 0.7488 Depolar (U) -- 0.8552 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 0.01 0.04 0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 3 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.06 -0.02 -0.38 4 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.15 -0.43 0.22 5 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.09 0.00 -0.22 6 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 -0.01 0.00 7 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.04 0.12 0.06 8 1 0.07 -0.33 -0.05 0.04 -0.32 -0.06 0.01 0.00 -0.07 9 1 0.06 0.15 -0.32 0.03 0.02 -0.22 -0.15 0.44 0.23 10 6 -0.01 -0.05 0.03 -0.02 -0.11 0.03 0.01 -0.04 0.01 11 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 12 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.07 0.02 -0.39 13 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 0.01 0.00 14 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.09 0.00 -0.23 15 1 -0.07 -0.33 0.05 0.04 0.32 -0.06 0.01 0.00 -0.07 16 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 -0.04 -0.12 0.06 34 35 36 A A A Frequencies -- 3299.9594 3304.0251 3306.1344 Red. masses -- 1.0593 1.0632 1.0573 Frc consts -- 6.7964 6.8384 6.8091 IR Inten -- 4.4564 1.0154 40.9045 Raman Activ -- 36.8060 144.8382 3.0924 Depolar (P) -- 0.7494 0.2682 0.3815 Depolar (U) -- 0.8567 0.4229 0.5523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.01 2 6 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.00 -0.01 3 1 -0.03 0.01 0.16 -0.05 0.01 0.29 0.05 -0.01 -0.30 4 1 0.04 0.12 -0.06 0.12 0.34 -0.18 -0.09 -0.27 0.14 5 1 0.06 0.00 -0.14 -0.14 0.00 0.36 -0.02 0.00 0.06 6 6 0.01 -0.04 0.02 0.00 0.02 0.00 0.00 0.03 -0.02 7 1 -0.15 0.44 0.23 0.08 -0.24 -0.12 0.12 -0.35 -0.18 8 1 0.07 0.02 -0.41 -0.03 -0.01 0.17 -0.06 -0.02 0.36 9 1 0.04 -0.13 -0.07 -0.12 0.33 0.17 0.09 -0.26 -0.14 10 6 0.00 0.01 -0.01 0.00 -0.03 0.01 0.00 0.02 -0.01 11 6 0.00 0.00 0.01 -0.01 0.00 0.03 0.00 0.00 0.01 12 1 -0.03 -0.01 0.16 0.05 0.01 -0.27 -0.05 -0.01 0.30 13 6 0.01 0.04 0.02 0.00 0.02 0.01 0.00 0.03 0.02 14 1 0.05 0.00 -0.13 0.14 0.00 -0.35 0.03 0.00 -0.07 15 1 0.07 -0.02 -0.40 0.03 -0.01 -0.18 0.06 -0.02 -0.36 16 1 -0.15 -0.43 0.22 -0.09 -0.25 0.13 -0.12 -0.35 0.18 37 38 39 A A A Frequencies -- 3316.7434 3319.3284 3372.4118 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0500 7.0339 7.4690 IR Inten -- 26.5423 0.0213 6.3864 Raman Activ -- 0.0633 320.4003 0.7829 Depolar (P) -- 0.2083 0.1413 0.6066 Depolar (U) -- 0.3448 0.2476 0.7551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.38 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.11 -0.31 0.15 5 1 -0.23 0.00 0.57 -0.21 0.00 0.53 0.00 0.00 0.01 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 7 1 -0.02 0.08 0.04 -0.04 0.13 0.07 0.09 -0.27 -0.13 8 1 0.04 0.01 -0.21 0.05 0.02 -0.27 0.05 0.02 -0.33 9 1 -0.02 0.07 0.04 0.04 -0.11 -0.06 0.11 -0.32 -0.15 10 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.05 11 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 12 1 0.04 0.01 -0.21 -0.04 -0.01 0.25 0.06 0.03 -0.39 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.51 0.01 0.00 -0.01 15 1 0.04 -0.01 -0.22 -0.04 0.02 0.27 -0.05 0.02 0.33 16 1 -0.02 -0.08 0.04 0.04 0.13 -0.07 -0.09 -0.27 0.13 40 41 42 A A A Frequencies -- 3378.0971 3378.3759 3382.9688 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4936 7.4889 7.4998 IR Inten -- 0.0681 0.3860 42.8102 Raman Activ -- 122.9197 94.7184 0.8822 Depolar (P) -- 0.6434 0.7413 0.7500 Depolar (U) -- 0.7830 0.8514 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.02 0.03 -0.05 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 1 -0.04 0.02 0.21 -0.07 0.03 0.47 0.05 -0.03 -0.33 4 1 -0.06 -0.18 0.09 -0.12 -0.36 0.17 0.08 0.25 -0.12 5 1 -0.06 0.00 0.15 -0.02 0.00 0.05 0.06 0.00 -0.16 6 6 0.02 -0.03 -0.05 -0.01 0.01 0.03 -0.01 0.02 0.04 7 1 -0.12 0.36 0.17 0.06 -0.18 -0.08 0.10 -0.30 -0.14 8 1 -0.07 -0.03 0.44 0.03 0.02 -0.24 0.06 0.03 -0.40 9 1 0.11 -0.33 -0.16 -0.08 0.23 0.11 0.08 -0.24 -0.12 10 6 -0.01 0.03 0.05 0.01 -0.02 -0.04 -0.01 0.02 0.04 11 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 12 1 0.07 0.03 -0.40 -0.05 -0.02 0.32 0.05 0.03 -0.32 13 6 -0.01 -0.02 0.03 -0.01 -0.02 0.05 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.16 0.01 0.00 -0.02 0.06 0.00 -0.16 15 1 0.05 -0.02 -0.29 0.06 -0.03 -0.41 0.06 -0.03 -0.40 16 1 0.08 0.24 -0.12 0.11 0.32 -0.15 0.10 0.30 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 393.15376 447.61861 730.41584 X 0.99990 -0.00022 -0.01381 Y 0.00022 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19350 0.11858 Rotational constants (GHZ): 4.59042 4.03187 2.47084 1 imaginary frequencies ignored. Zero-point vibrational energy 400693.1 (Joules/Mol) 95.76794 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.03 602.86 607.12 715.07 (Kelvin) 759.56 826.68 1260.34 1261.06 1301.91 1308.56 1466.13 1564.26 1578.60 1593.17 1633.55 1635.92 1675.82 1757.97 1794.26 1822.80 1968.18 2002.12 2031.56 2034.95 2266.50 2310.69 2413.98 2416.45 2418.24 2492.20 4746.69 4747.90 4753.75 4756.78 4772.05 4775.77 4852.14 4860.32 4860.72 4867.33 Zero-point correction= 0.152616 (Hartree/Particle) Thermal correction to Energy= 0.157977 Thermal correction to Enthalpy= 0.158921 Thermal correction to Gibbs Free Energy= 0.124109 Sum of electronic and zero-point Energies= -231.466707 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.495214 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.132 20.853 73.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.892 7.783 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.820418D-57 -57.085965 -131.445292 Total V=0 0.129522D+14 13.112343 30.192285 Vib (Bot) 0.218711D-69 -69.660129 -160.398374 Vib (Bot) 1 0.948073D+00 -0.023158 -0.053323 Vib (Bot) 2 0.452142D+00 -0.344725 -0.793759 Vib (Bot) 3 0.419379D+00 -0.377394 -0.868981 Vib (Bot) 4 0.415489D+00 -0.381440 -0.878299 Vib (Bot) 5 0.331570D+00 -0.479425 -1.103918 Vib (Bot) 6 0.303527D+00 -0.517802 -1.192283 Vib (Bot) 7 0.266651D+00 -0.574057 -1.321816 Vib (V=0) 0.345286D+01 0.538179 1.239202 Vib (V=0) 1 0.157184D+01 0.196409 0.452248 Vib (V=0) 2 0.117412D+01 0.069711 0.160516 Vib (V=0) 3 0.115259D+01 0.061676 0.142015 Vib (V=0) 4 0.115010D+01 0.060736 0.139850 Vib (V=0) 5 0.109995D+01 0.041372 0.095263 Vib (V=0) 6 0.108492D+01 0.035397 0.081504 Vib (V=0) 7 0.106666D+01 0.028026 0.064531 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128341D+06 5.108367 11.762449 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151275 -0.000168827 -0.000142928 2 6 -0.000006727 -0.000072096 0.000129872 3 1 -0.000046820 0.000029904 0.000032285 4 1 -0.000017245 -0.000022543 0.000005785 5 1 -0.000000918 0.000013941 0.000004061 6 6 -0.000004548 0.000095599 -0.000068344 7 1 -0.000014184 -0.000016188 0.000036018 8 1 -0.000001878 -0.000013623 -0.000022416 9 1 0.000006472 0.000014604 0.000002262 10 6 -0.000159539 0.000167769 0.000001144 11 6 0.000036710 0.000034762 0.000071197 12 1 0.000075547 0.000000173 -0.000001438 13 6 -0.000062329 -0.000091819 -0.000062658 14 1 -0.000001220 -0.000015341 0.000006179 15 1 -0.000007660 0.000027389 -0.000018035 16 1 0.000053065 0.000016296 0.000027014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168827 RMS 0.000065199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097138 RMS 0.000028861 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 --- -0.04846 0.00889 0.01078 0.01353 0.01401 Eigenvalues --- 0.01668 0.02147 0.02443 0.02619 0.03267 Eigenvalues --- 0.03309 0.03566 0.04133 0.04338 0.04694 Eigenvalues --- 0.05869 0.08506 0.09071 0.12016 0.12433 Eigenvalues --- 0.12531 0.12633 0.13202 0.13478 0.15953 Eigenvalues --- 0.16447 0.19148 0.19861 0.32543 0.35524 Eigenvalues --- 0.35846 0.36307 0.36763 0.37535 0.38661 Eigenvalues --- 0.38991 0.39292 0.39757 0.40252 0.48333 Eigenvalues --- 0.49337 0.513031000.000001000.000001000.00000 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 --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.14074 -0.01210 -0.01767 0.20345 0.39356 R6 R7 R8 R9 R10 1 0.09541 0.00022 0.14053 0.13581 0.01805 R11 R12 R13 R14 R15 1 -0.05687 -0.12804 0.04973 0.08992 -0.02167 R16 R17 R18 R19 R20 1 0.21326 0.01598 0.01096 -0.13440 -0.37359 R21 R22 R23 R24 R25 1 -0.09357 -0.19217 -0.19875 0.05024 -0.08894 R26 R27 R28 R29 R30 1 -0.01628 -0.13651 -0.01129 0.14030 -0.00019 R31 R32 A1 A2 A3 1 0.01122 0.01562 0.06641 0.06939 0.02195 A4 A5 A6 A7 A8 1 0.01949 0.00436 -0.02275 -0.06492 -0.06673 A9 A10 A11 A12 A13 1 -0.01695 0.06401 0.01651 0.06668 -0.00541 A14 A15 A16 A17 A18 1 0.02228 -0.01894 -0.06776 -0.06234 -0.01748 D1 D2 D3 D4 D5 1 0.12287 0.12176 -0.17319 -0.17431 -0.17116 D6 D7 D8 D9 D10 1 0.10728 -0.16390 0.11454 -0.17173 -0.16149 D11 D12 D13 D14 D15 1 0.10323 0.11347 0.11628 -0.16045 0.11421 D16 1 -0.16252 Angle between quadratic step and forces= 87.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053438 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 0.00010 0.00000 -0.00010 -0.00010 2.62534 R2 2.03016 -0.00006 0.00000 -0.00014 -0.00014 2.03002 R3 2.03331 0.00004 0.00000 0.00002 0.00002 2.03333 R4 4.64391 -0.00005 0.00000 -0.00061 -0.00061 4.64331 R5 3.81839 -0.00007 0.00000 -0.00033 -0.00033 3.81806 R6 4.52144 0.00000 0.00000 -0.00074 -0.00074 4.52070 R7 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R8 2.62503 -0.00004 0.00000 0.00030 0.00030 2.62534 R9 5.05903 -0.00001 0.00000 -0.00069 -0.00069 5.05834 R10 5.44132 -0.00001 0.00000 -0.00077 -0.00077 5.44054 R11 5.24862 -0.00001 0.00000 -0.00108 -0.00108 5.24753 R12 5.06027 -0.00002 0.00000 -0.00193 -0.00193 5.05834 R13 5.24938 -0.00003 0.00000 -0.00185 -0.00185 5.24753 R14 4.52049 0.00003 0.00000 0.00021 0.00021 4.52070 R15 5.24703 0.00000 0.00000 0.00050 0.00050 5.24753 R16 4.64432 -0.00005 0.00000 -0.00101 -0.00101 4.64331 R17 2.03322 0.00003 0.00000 0.00011 0.00011 2.03333 R18 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R19 5.05996 -0.00001 0.00000 -0.00162 -0.00162 5.05834 R20 3.82074 0.00002 0.00000 -0.00267 -0.00267 3.81806 R21 4.52227 0.00001 0.00000 -0.00157 -0.00157 4.52070 R22 4.64541 0.00001 0.00000 -0.00211 -0.00211 4.64331 R23 4.64558 0.00000 0.00000 -0.00228 -0.00228 4.64331 R24 5.24863 -0.00002 0.00000 -0.00110 -0.00110 5.24753 R25 4.52182 0.00002 0.00000 -0.00112 -0.00112 4.52070 R26 2.03334 0.00002 0.00000 -0.00001 -0.00001 2.03333 R27 2.62552 0.00005 0.00000 -0.00018 -0.00018 2.62534 R28 2.03022 -0.00007 0.00000 -0.00020 -0.00020 2.03002 R29 2.62500 -0.00004 0.00000 0.00034 0.00034 2.62534 R30 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R31 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R32 2.03317 0.00005 0.00000 0.00016 0.00016 2.03333 A1 2.07474 -0.00001 0.00000 0.00001 0.00001 2.07474 A2 2.07711 -0.00003 0.00000 -0.00003 -0.00003 2.07707 A3 1.98632 0.00002 0.00000 0.00019 0.00019 1.98651 A4 2.06262 0.00002 0.00000 0.00021 0.00021 2.06283 A5 2.10347 -0.00004 0.00000 -0.00032 -0.00032 2.10314 A6 2.06273 0.00002 0.00000 0.00010 0.00010 2.06283 A7 2.07720 0.00001 0.00000 -0.00013 -0.00013 2.07708 A8 2.07508 0.00000 0.00000 -0.00034 -0.00034 2.07474 A9 1.98652 0.00001 0.00000 -0.00001 -0.00001 1.98651 A10 2.07700 -0.00002 0.00000 0.00008 0.00008 2.07707 A11 1.98635 0.00002 0.00000 0.00017 0.00017 1.98651 A12 2.07482 -0.00003 0.00000 -0.00008 -0.00008 2.07474 A13 2.10339 -0.00001 0.00000 -0.00025 -0.00025 2.10314 A14 2.06262 0.00001 0.00000 0.00021 0.00021 2.06283 A15 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A16 2.07500 0.00000 0.00000 -0.00026 -0.00026 2.07474 A17 2.07728 0.00000 0.00000 -0.00021 -0.00021 2.07708 A18 1.98651 0.00001 0.00000 0.00000 0.00000 1.98651 D1 2.87139 -0.00002 0.00000 -0.00036 -0.00036 2.87103 D2 -0.62466 -0.00002 0.00000 -0.00038 -0.00038 -0.62503 D3 0.31628 0.00001 0.00000 -0.00072 -0.00072 0.31556 D4 3.10342 0.00002 0.00000 -0.00074 -0.00074 3.10268 D5 -3.10205 0.00002 0.00000 -0.00063 -0.00063 -3.10268 D6 0.62479 -0.00002 0.00000 0.00024 0.00024 0.62503 D7 -0.31493 0.00002 0.00000 -0.00063 -0.00063 -0.31556 D8 -2.87128 -0.00001 0.00000 0.00024 0.00024 -2.87103 D9 3.10333 0.00002 0.00000 -0.00065 -0.00065 3.10268 D10 0.31614 0.00002 0.00000 -0.00058 -0.00058 0.31556 D11 -0.62475 -0.00001 0.00000 -0.00028 -0.00028 -0.62503 D12 2.87124 -0.00002 0.00000 -0.00021 -0.00021 2.87103 D13 0.62450 -0.00001 0.00000 0.00053 0.00053 0.62503 D14 -3.10236 0.00003 0.00000 -0.00032 -0.00032 -3.10268 D15 -2.87153 0.00000 0.00000 0.00050 0.00050 -2.87103 D16 -0.31521 0.00003 0.00000 -0.00036 -0.00036 -0.31556 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001314 0.001800 YES RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-2.866150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0743 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4575 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0206 -DE/DX = -0.0001 ! ! R6 R(1,12) 2.3926 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R8 R(2,6) 1.3891 -DE/DX = 0.0 ! ! R9 R(2,10) 2.6771 -DE/DX = 0.0 ! ! R10 R(2,11) 2.8794 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7774 -DE/DX = 0.0 ! ! R12 R(2,13) 2.6778 -DE/DX = 0.0 ! ! R13 R(2,15) 2.7778 -DE/DX = 0.0 ! ! R14 R(3,10) 2.3921 -DE/DX = 0.0 ! ! R15 R(3,11) 2.7766 -DE/DX = 0.0 ! ! R16 R(4,10) 2.4577 -DE/DX = -0.0001 ! ! R17 R(6,7) 1.0759 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R19 R(6,11) 2.6776 -DE/DX = 0.0 ! ! R20 R(6,13) 2.0218 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3931 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4582 -DE/DX = 0.0 ! ! R23 R(7,13) 2.4583 -DE/DX = 0.0 ! ! R24 R(8,11) 2.7775 -DE/DX = 0.0 ! ! R25 R(8,13) 2.3928 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.3894 -DE/DX = 0.0 ! ! R28 R(10,12) 1.0743 -DE/DX = -0.0001 ! ! R29 R(11,13) 1.3891 -DE/DX = 0.0 ! ! R30 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(13,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8736 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0095 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.8079 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.1792 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.5198 -DE/DX = 0.0 ! ! A6 A(5,2,6) 118.1857 -DE/DX = 0.0 ! ! A7 A(2,6,7) 119.015 -DE/DX = 0.0 ! ! A8 A(2,6,8) 118.8935 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8193 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.0031 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8092 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8784 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.5156 -DE/DX = 0.0 ! ! A14 A(10,11,14) 118.1794 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1903 -DE/DX = 0.0 ! ! A16 A(11,13,15) 118.8889 -DE/DX = 0.0 ! ! A17 A(11,13,16) 119.0195 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8188 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 164.5185 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -35.7901 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 18.1217 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 177.813 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -177.7343 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 35.7979 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -18.0442 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -164.5121 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 177.8076 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 18.1135 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) -35.7957 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) 164.5102 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) 35.7814 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) -177.752 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) -164.5266 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 12:26:36 2011.