Entering Link 1 = C:\G03W\l1.exe PID= 3180. 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 23-Mar-2011 ****************************************** %chk=D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Diels Alder Repeat\envcrappo 2.chk ------------------------------------------------------------------ # opt=(ts,modredundant,noeigen) freq b3lyp/6-31g geom=connectivity ------------------------------------------------------------------ 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-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=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-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; ---------- envcrappo2 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.38563 -1.41384 0.51219 H -0.09081 -1.04742 1.50741 C 1.45517 -0.69321 -0.25207 H 1.99918 -1.24388 0.52977 H 1.29921 -1.24297 -1.19154 C 1.45696 0.68969 -0.25205 H 2.00242 1.23891 0.5298 H 1.30261 1.23982 -1.19157 C -0.38179 1.41463 0.51228 H -0.0881 1.04732 1.50752 C -1.25611 -0.69711 -0.28663 H -1.84487 -1.22025 -1.05716 C -1.25422 0.70033 -0.28661 H -1.84153 1.22509 -1.05714 H -0.27554 -2.49789 0.36996 H -0.26881 2.49841 0.37023 The following ModRedundant input section has been read: B 1 3 D B 6 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 estimate D2E/DX2 ! ! R2 R(1,3) 2.1194 calc D2E/DXDY, step= 0.0026 ! ! R3 R(1,11) 1.3819 estimate D2E/DX2 ! ! R4 R(1,15) 1.0989 estimate D2E/DX2 ! ! R5 R(3,4) 1.1002 estimate D2E/DX2 ! ! R6 R(3,5) 1.0996 estimate D2E/DX2 ! ! R7 R(3,6) 1.3829 estimate D2E/DX2 ! ! R8 R(6,7) 1.1002 estimate D2E/DX2 ! ! R9 R(6,8) 1.0996 estimate D2E/DX2 ! ! R10 R(6,9) 2.1191 calc D2E/DXDY, step= 0.0026 ! ! R11 R(9,10) 1.1008 estimate D2E/DX2 ! ! R12 R(9,13) 1.3819 estimate D2E/DX2 ! ! R13 R(9,16) 1.0989 estimate D2E/DX2 ! ! R14 R(11,12) 1.1018 estimate D2E/DX2 ! ! R15 R(11,13) 1.3974 estimate D2E/DX2 ! ! R16 R(13,14) 1.1018 estimate D2E/DX2 ! ! A1 A(2,1,3) 88.866 estimate D2E/DX2 ! ! A2 A(2,1,11) 121.2464 estimate D2E/DX2 ! ! A3 A(2,1,15) 114.7452 estimate D2E/DX2 ! ! A4 A(3,1,11) 99.3412 estimate D2E/DX2 ! ! A5 A(3,1,15) 101.6384 estimate D2E/DX2 ! ! A6 A(11,1,15) 119.9976 estimate D2E/DX2 ! ! A7 A(1,3,4) 90.1736 estimate D2E/DX2 ! ! A8 A(1,3,5) 90.8538 estimate D2E/DX2 ! ! A9 A(1,3,6) 109.9458 estimate D2E/DX2 ! ! A10 A(4,3,5) 115.2796 estimate D2E/DX2 ! ! A11 A(4,3,6) 119.9909 estimate D2E/DX2 ! ! A12 A(5,3,6) 120.0096 estimate D2E/DX2 ! ! A13 A(3,6,7) 119.99 estimate D2E/DX2 ! ! A14 A(3,6,8) 120.0064 estimate D2E/DX2 ! ! A15 A(3,6,9) 109.9362 estimate D2E/DX2 ! ! A16 A(7,6,8) 115.2785 estimate D2E/DX2 ! ! A17 A(7,6,9) 90.1775 estimate D2E/DX2 ! ! A18 A(8,6,9) 90.8723 estimate D2E/DX2 ! ! A19 A(6,9,10) 88.8795 estimate D2E/DX2 ! ! A20 A(6,9,13) 99.3495 estimate D2E/DX2 ! ! A21 A(6,9,16) 101.6279 estimate D2E/DX2 ! ! A22 A(10,9,13) 121.2424 estimate D2E/DX2 ! ! A23 A(10,9,16) 114.7433 estimate D2E/DX2 ! ! A24 A(13,9,16) 119.9989 estimate D2E/DX2 ! ! A25 A(1,11,12) 119.6435 estimate D2E/DX2 ! ! A26 A(1,11,13) 121.1853 estimate D2E/DX2 ! ! A27 A(12,11,13) 118.3935 estimate D2E/DX2 ! ! A28 A(9,13,11) 121.1828 estimate D2E/DX2 ! ! A29 A(9,13,14) 119.645 estimate D2E/DX2 ! ! A30 A(11,13,14) 118.3943 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 52.5271 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.8126 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -69.6719 estimate D2E/DX2 ! ! D4 D(11,1,3,4) 174.0297 estimate D2E/DX2 ! ! D5 D(11,1,3,5) -70.6847 estimate D2E/DX2 ! ! D6 D(11,1,3,6) 51.8307 estimate D2E/DX2 ! ! D7 D(15,1,3,4) -62.5209 estimate D2E/DX2 ! ! D8 D(15,1,3,5) 52.7646 estimate D2E/DX2 ! ! D9 D(15,1,3,6) 175.2801 estimate D2E/DX2 ! ! D10 D(2,1,11,12) -155.6375 estimate D2E/DX2 ! ! D11 D(2,1,11,13) 34.6256 estimate D2E/DX2 ! ! D12 D(3,1,11,12) 109.984 estimate D2E/DX2 ! ! D13 D(3,1,11,13) -59.7528 estimate D2E/DX2 ! ! D14 D(15,1,11,12) 0.6528 estimate D2E/DX2 ! ! D15 D(15,1,11,13) -169.0841 estimate D2E/DX2 ! ! D16 D(1,3,6,7) 102.3092 estimate D2E/DX2 ! ! D17 D(1,3,6,8) -103.1858 estimate D2E/DX2 ! ! D18 D(1,3,6,9) 0.0033 estimate D2E/DX2 ! ! D19 D(4,3,6,7) 0.0013 estimate D2E/DX2 ! ! D20 D(4,3,6,8) 154.5064 estimate D2E/DX2 ! ! D21 D(4,3,6,9) -102.3046 estimate D2E/DX2 ! ! D22 D(5,3,6,7) -154.517 estimate D2E/DX2 ! ! D23 D(5,3,6,8) -0.012 estimate D2E/DX2 ! ! D24 D(5,3,6,9) 103.1771 estimate D2E/DX2 ! ! D25 D(3,6,9,10) 69.6624 estimate D2E/DX2 ! ! D26 D(3,6,9,13) -51.8393 estimate D2E/DX2 ! ! D27 D(3,6,9,16) -175.2894 estimate D2E/DX2 ! ! D28 D(7,6,9,10) -52.5351 estimate D2E/DX2 ! ! D29 D(7,6,9,13) -174.0368 estimate D2E/DX2 ! ! D30 D(7,6,9,16) 62.5131 estimate D2E/DX2 ! ! D31 D(8,6,9,10) -167.8198 estimate D2E/DX2 ! ! D32 D(8,6,9,13) 70.6785 estimate D2E/DX2 ! ! D33 D(8,6,9,16) -52.7717 estimate D2E/DX2 ! ! D34 D(6,9,13,11) 59.7676 estimate D2E/DX2 ! ! D35 D(6,9,13,14) -109.9679 estimate D2E/DX2 ! ! D36 D(10,9,13,11) -34.6312 estimate D2E/DX2 ! ! D37 D(10,9,13,14) 155.6333 estimate D2E/DX2 ! ! D38 D(16,9,13,11) 169.0922 estimate D2E/DX2 ! ! D39 D(16,9,13,14) -0.6433 estimate D2E/DX2 ! ! D40 D(1,11,13,9) -0.0012 estimate D2E/DX2 ! ! D41 D(1,11,13,14) 169.8592 estimate D2E/DX2 ! ! D42 D(12,11,13,9) -169.8628 estimate D2E/DX2 ! ! D43 D(12,11,13,14) -0.0024 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 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 -0.385635 -1.413841 0.512192 2 1 0 -0.090809 -1.047419 1.507407 3 6 0 1.455172 -0.693214 -0.252065 4 1 0 1.999177 -1.243876 0.529767 5 1 0 1.299206 -1.242967 -1.191536 6 6 0 1.456962 0.689688 -0.252046 7 1 0 2.002417 1.238906 0.529799 8 1 0 1.302612 1.239819 -1.191567 9 6 0 -0.381794 1.414630 0.512281 10 1 0 -0.088105 1.047323 1.507517 11 6 0 -1.256109 -0.697113 -0.286631 12 1 0 -1.844874 -1.220254 -1.057157 13 6 0 -1.254219 0.700327 -0.286610 14 1 0 -1.841528 1.225092 -1.057137 15 1 0 -0.275540 -2.497892 0.369963 16 1 0 -0.268813 2.498410 0.370225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100746 0.000000 3 C 2.119425 2.368810 0.000000 4 H 2.390926 2.315690 1.100197 0.000000 5 H 2.402202 3.042150 1.099618 1.858183 0.000000 6 C 2.898975 2.916987 1.382903 2.154970 2.154689 7 H 3.569337 3.250322 2.154965 2.482784 3.101160 8 H 3.576994 3.802308 2.154659 3.101119 2.482789 9 C 2.828474 2.671448 2.898565 3.568892 3.576532 10 H 2.671428 2.094744 2.916728 3.249974 3.801966 11 C 1.381862 2.167767 2.711504 3.400345 2.765220 12 H 2.151676 3.111849 3.437476 4.158800 3.147032 13 C 2.421205 2.761637 3.046958 3.876982 3.333957 14 H 3.397997 3.847884 3.898239 4.833744 3.996698 15 H 1.098871 1.852506 2.576654 2.602390 2.548125 16 H 3.916569 3.727971 3.680466 4.378805 4.346917 6 7 8 9 10 6 C 0.000000 7 H 1.100201 0.000000 8 H 1.099622 1.858179 0.000000 9 C 2.119142 2.390743 2.402266 0.000000 10 H 2.368797 2.315798 3.042401 1.100756 0.000000 11 C 3.047158 3.877205 3.334317 2.421187 2.761568 12 H 3.898487 4.833999 3.997085 3.397993 3.847817 13 C 2.711423 3.400334 2.765390 1.381876 2.167746 14 H 3.437276 4.158663 3.147047 2.151702 3.111840 15 H 3.680914 4.379303 4.347347 3.916552 3.727963 16 H 2.576237 2.601980 2.548063 1.098873 1.852496 11 12 13 14 15 11 C 0.000000 12 H 1.101830 0.000000 13 C 1.397442 2.152033 0.000000 14 H 2.152038 2.445348 1.101826 0.000000 15 H 2.153006 2.476255 3.408447 4.283637 0.000000 16 H 3.408457 4.283672 2.153035 2.476315 4.996307 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 -0.385635 -1.413841 0.512192 2 1 0 -0.090809 -1.047419 1.507407 3 6 0 1.455172 -0.693214 -0.252065 4 1 0 1.999177 -1.243876 0.529767 5 1 0 1.299206 -1.242967 -1.191536 6 6 0 1.456962 0.689688 -0.252046 7 1 0 2.002417 1.238906 0.529799 8 1 0 1.302612 1.239819 -1.191567 9 6 0 -0.381794 1.414630 0.512281 10 1 0 -0.088105 1.047323 1.507517 11 6 0 -1.256109 -0.697113 -0.286631 12 1 0 -1.844874 -1.220254 -1.057157 13 6 0 -1.254219 0.700327 -0.286610 14 1 0 -1.841528 1.225091 -1.057137 15 1 0 -0.275540 -2.497892 0.369963 16 1 0 -0.268813 2.498410 0.370225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766056 3.8580736 2.4540316 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.6228899407 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5707291. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.491112601 A.U. after 13 cycles Convg = 0.6638D-08 -V/T = 2.0062 S**2 = 0.0000 ********************************************************************** 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 -- -10.18547 -10.18541 -10.17959 -10.17908 -10.16827 Alpha occ. eigenvalues -- -10.16782 -0.81157 -0.74284 -0.71670 -0.61715 Alpha occ. eigenvalues -- -0.57552 -0.51068 -0.48926 -0.46479 -0.42237 Alpha occ. eigenvalues -- -0.40504 -0.40015 -0.36429 -0.35573 -0.33902 Alpha occ. eigenvalues -- -0.33275 -0.22627 -0.21297 Alpha virt. eigenvalues -- 0.00412 0.02750 0.08887 0.10680 0.13440 Alpha virt. eigenvalues -- 0.13633 0.14342 0.14829 0.17015 0.20154 Alpha virt. eigenvalues -- 0.20173 0.23572 0.24750 0.29466 0.32685 Alpha virt. eigenvalues -- 0.37026 0.43068 0.50188 0.52399 0.54237 Alpha virt. eigenvalues -- 0.57594 0.57600 0.59928 0.64899 0.65307 Alpha virt. eigenvalues -- 0.66419 0.67336 0.70728 0.73369 0.76810 Alpha virt. eigenvalues -- 0.77209 0.83753 0.85685 0.86954 0.87918 Alpha virt. eigenvalues -- 0.89953 0.91252 0.93626 0.96003 0.97358 Alpha virt. eigenvalues -- 0.97930 1.00054 1.08156 1.14350 1.19883 Alpha virt. eigenvalues -- 1.20819 1.26094 1.30753 1.34814 1.68776 Alpha virt. eigenvalues -- 1.95572 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114574 0.376520 0.134158 -0.014648 -0.016083 -0.023860 2 H 0.376520 0.582621 -0.022641 -0.003951 0.001773 -0.008373 3 C 0.134158 -0.022641 5.085740 0.375148 0.383321 0.494257 4 H -0.014648 -0.003951 0.375148 0.587219 -0.037546 -0.040364 5 H -0.016083 0.001773 0.383321 -0.037546 0.570759 -0.036146 6 C -0.023860 -0.008373 0.494257 -0.040364 -0.036146 5.085761 7 H 0.001500 0.000803 -0.040359 -0.008192 0.004335 0.375143 8 H 0.001295 -0.000014 -0.036148 0.004335 -0.008275 0.383324 9 C -0.029558 0.004289 -0.023883 0.001502 0.001296 0.134170 10 H 0.004289 0.007489 -0.008381 0.000803 -0.000014 -0.022653 11 C 0.511788 -0.036073 -0.028987 0.000904 -0.004596 -0.035268 12 H -0.053581 0.004472 0.001033 -0.000068 0.000739 0.000057 13 C -0.063259 -0.011572 -0.035295 0.000902 0.000742 -0.029015 14 H 0.005780 0.000031 0.000057 0.000008 -0.000010 0.001033 15 H 0.359040 -0.039190 -0.009579 0.000313 -0.001470 0.001732 16 H 0.000526 -0.000082 0.001734 -0.000043 -0.000048 -0.009589 7 8 9 10 11 12 1 C 0.001500 0.001295 -0.029558 0.004289 0.511788 -0.053581 2 H 0.000803 -0.000014 0.004289 0.007489 -0.036073 0.004472 3 C -0.040359 -0.036148 -0.023883 -0.008381 -0.028987 0.001033 4 H -0.008192 0.004335 0.001502 0.000803 0.000904 -0.000068 5 H 0.004335 -0.008275 0.001296 -0.000014 -0.004596 0.000739 6 C 0.375143 0.383324 0.134170 -0.022653 -0.035268 0.000057 7 H 0.587216 -0.037549 -0.014654 -0.003950 0.000902 0.000008 8 H -0.037549 0.570768 -0.016086 0.001774 0.000739 -0.000010 9 C -0.014654 -0.016086 5.114593 0.376523 -0.063249 0.005780 10 H -0.003950 0.001774 0.376523 0.582639 -0.011574 0.000031 11 C 0.000902 0.000739 -0.063249 -0.011574 4.874837 0.369064 12 H 0.000008 -0.000010 0.005780 0.000031 0.369064 0.609336 13 C 0.000906 -0.004597 0.511780 -0.036073 0.561431 -0.037251 14 H -0.000068 0.000739 -0.053580 0.004472 -0.037250 -0.007004 15 H -0.000043 -0.000048 0.000526 -0.000082 -0.028315 -0.006435 16 H 0.000311 -0.001471 0.359037 -0.039191 0.006004 -0.000160 13 14 15 16 1 C -0.063259 0.005780 0.359040 0.000526 2 H -0.011572 0.000031 -0.039190 -0.000082 3 C -0.035295 0.000057 -0.009579 0.001734 4 H 0.000902 0.000008 0.000313 -0.000043 5 H 0.000742 -0.000010 -0.001470 -0.000048 6 C -0.029015 0.001033 0.001732 -0.009589 7 H 0.000906 -0.000068 -0.000043 0.000311 8 H -0.004597 0.000739 -0.000048 -0.001471 9 C 0.511780 -0.053580 0.000526 0.359037 10 H -0.036073 0.004472 -0.000082 -0.039191 11 C 0.561431 -0.037250 -0.028315 0.006004 12 H -0.037251 -0.007004 -0.006435 -0.000160 13 C 4.874878 0.369066 0.006003 -0.028314 14 H 0.369066 0.609332 -0.000160 -0.006435 15 H 0.006003 -0.000160 0.591501 -0.000011 16 H -0.028314 -0.006435 -0.000011 0.591507 Mulliken atomic charges: 1 1 C -0.308482 2 H 0.143898 3 C -0.270176 4 H 0.133679 5 H 0.141224 6 C -0.270208 7 H 0.133691 8 H 0.141222 9 C -0.308485 10 H 0.143899 11 C -0.080357 12 H 0.113992 13 C -0.080333 14 H 0.113990 15 H 0.126218 16 H 0.126226 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038365 2 H 0.000000 3 C 0.004727 4 H 0.000000 5 H 0.000000 6 C 0.004705 7 H 0.000000 8 H 0.000000 9 C -0.038360 10 H 0.000000 11 C 0.033635 12 H 0.000000 13 C 0.033657 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 582.3242 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5231 Y= -0.0005 Z= 0.0553 Tot= 0.5260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3934 YY= -35.9258 ZZ= -37.1204 XY= 0.0077 XZ= 2.7071 YZ= -0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2469 YY= 2.2207 ZZ= 1.0261 XY= 0.0077 XZ= 2.7071 YZ= -0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5370 YYY= -0.0051 ZZZ= 0.4681 XYY= 1.2540 XXY= 0.0045 XXZ= -1.3161 XZZ= 0.8983 YZZ= -0.0008 YYZ= -1.4772 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.5503 YYYY= -311.7527 ZZZZ= -107.2080 XXXY= 0.0351 XXXZ= 16.5403 YYYX= 0.0321 YYYZ= -0.0174 ZZZX= 3.1249 ZZZY= -0.0048 XXYY= -115.7596 XXZZ= -77.4329 YYZZ= -72.4853 XXYZ= -0.0090 YYXZ= 4.7840 ZZXY= 0.0012 N-N= 2.286228899407D+02 E-N=-1.000091688687D+03 KE= 2.330397631677D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026495466 -0.009741048 0.007561382 2 1 -0.005874381 -0.004975092 -0.007640563 3 6 -0.004967370 -0.039751122 0.003808162 4 1 0.000996610 0.004754756 -0.009953304 5 1 0.007602312 0.005328162 0.008031630 6 6 -0.004875927 0.039741205 0.003817856 7 1 0.000985795 -0.004760503 -0.009954219 8 1 0.007574054 -0.005343457 0.008036164 9 6 0.026517978 0.009683526 0.007557583 10 1 -0.005853795 0.004991818 -0.007647589 11 6 -0.026769613 0.009138320 -0.011590342 12 1 0.006188548 0.003773793 0.005439197 13 6 -0.026787405 -0.009060038 -0.011581885 14 1 0.006175657 -0.003789650 0.005439664 15 1 -0.003690281 0.007182383 0.004338707 16 1 -0.003717648 -0.007173052 0.004337555 ------------------------------------------------------------------- Cartesian Forces: Max 0.039751122 RMS 0.012851453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028258803 RMS 0.005897194 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072619 RMS(Int)= 0.00014933 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386706 -1.414292 0.512574 2 1 0 -0.091933 -1.047868 1.507805 3 6 0 1.456280 -0.692846 -0.252417 4 1 0 2.000423 -1.243452 0.529359 5 1 0 1.300564 -1.242521 -1.191975 6 6 0 1.457452 0.690001 -0.252151 7 1 0 2.002626 1.239352 0.529797 8 1 0 1.302927 1.240173 -1.191619 9 6 0 -0.381685 1.414464 0.512195 10 1 0 -0.088008 1.047214 1.507456 11 6 0 -1.256766 -0.697340 -0.286460 12 1 0 -1.845629 -1.220297 -1.057035 13 6 0 -1.254371 0.700155 -0.286545 14 1 0 -1.841580 1.225037 -1.057068 15 1 0 -0.276860 -2.498383 0.370459 16 1 0 -0.268616 2.498219 0.370028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100746 0.000000 3 C 2.121861 2.370946 0.000000 4 H 2.393294 2.318095 1.100197 0.000000 5 H 2.404552 3.043969 1.099618 1.858170 0.000000 6 C 2.900650 2.918600 1.382848 2.154952 2.154652 7 H 3.570858 3.251930 2.154934 2.482805 3.101142 8 H 3.578452 3.803637 2.154572 3.101074 2.482695 9 C 2.828760 2.671754 2.898879 3.569209 3.576832 10 H 2.671707 2.095085 2.917154 3.250442 3.802361 11 C 1.381839 2.167739 2.713264 3.401923 2.767150 12 H 2.151689 3.111847 3.439218 4.160445 3.149164 13 C 2.421223 2.761619 3.047827 3.877757 3.334890 14 H 3.398013 3.847848 3.898925 4.834375 3.997513 15 H 1.098871 1.852498 2.579092 2.605019 2.550815 16 H 3.916887 3.728335 3.680435 4.378816 4.346874 6 7 8 9 10 6 C 0.000000 7 H 1.100201 0.000000 8 H 1.099622 1.858185 0.000000 9 C 2.119315 2.390798 2.402349 0.000000 10 H 2.369022 2.315920 3.042522 1.100756 0.000000 11 C 3.048421 3.878233 3.335461 2.421432 2.761811 12 H 3.899670 4.834975 3.998179 3.398173 3.848046 13 C 2.712060 3.400762 2.765964 1.381956 2.167786 14 H 3.437698 4.158878 3.147421 2.151688 3.111820 15 H 3.682563 4.380880 4.348864 3.916816 3.728228 16 H 2.576057 2.601694 2.547777 1.098873 1.852506 11 12 13 14 15 11 C 0.000000 12 H 1.101830 0.000000 13 C 1.397497 2.152064 0.000000 14 H 2.152063 2.445337 1.101826 0.000000 15 H 2.153024 2.476344 3.408493 4.283694 0.000000 16 H 3.408668 4.283789 2.153099 2.476250 4.996609 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 -0.394192 -1.412321 0.512181 2 1 0 -0.097815 -1.047624 1.507569 3 6 0 1.452751 -0.700327 -0.252122 4 1 0 1.993789 -1.253904 0.529712 5 1 0 1.294460 -1.249008 -1.191831 6 6 0 1.461116 0.682495 -0.251592 7 1 0 2.008906 1.228855 0.530623 8 1 0 1.309737 1.233640 -1.191002 9 6 0 -0.374457 1.416369 0.512342 10 1 0 -0.082993 1.047409 1.507621 11 6 0 -1.260272 -0.690703 -0.286977 12 1 0 -1.851616 -1.210445 -1.057827 13 6 0 -1.250607 0.706761 -0.286795 14 1 0 -1.834847 1.234835 -1.057393 15 1 0 -0.289944 -2.496943 0.369892 16 1 0 -0.255710 2.499549 0.370415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759769 3.8548489 2.4526498 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5820599198 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5707291. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.491122669 A.U. after 11 cycles Convg = 0.4350D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026337682 -0.009780009 0.007530884 2 1 -0.005785401 -0.004943794 -0.007686360 3 6 -0.004878945 -0.039588634 0.003789959 4 1 0.000913256 0.004742121 -0.009910331 5 1 0.007505227 0.005310527 0.008061738 6 6 -0.004815540 0.039563089 0.003768685 7 1 0.000962482 -0.004756605 -0.009939244 8 1 0.007552371 -0.005333984 0.008039861 9 6 0.026308675 0.009639143 0.007519753 10 1 -0.005820897 0.004980028 -0.007671625 11 6 -0.026594531 0.009056368 -0.011525863 12 1 0.006199300 0.003770431 0.005434581 13 6 -0.026671978 -0.008883021 -0.011493853 14 1 0.006182613 -0.003793054 0.005427957 15 1 -0.003667490 0.007189544 0.004317781 16 1 -0.003726824 -0.007172149 0.004336076 ------------------------------------------------------------------- Cartesian Forces: Max 0.039588634 RMS 0.012788725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028130363 RMS 0.005869653 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00072619 RMS(Int)= 0.00014932 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385525 -1.413675 0.512105 2 1 0 -0.090712 -1.047311 1.507346 3 6 0 1.455660 -0.693528 -0.252170 4 1 0 1.999385 -1.244323 0.529765 5 1 0 1.299521 -1.243322 -1.191588 6 6 0 1.458070 0.689317 -0.252398 7 1 0 2.003662 1.238479 0.529391 8 1 0 1.303969 1.239369 -1.192006 9 6 0 -0.382864 1.415083 0.512664 10 1 0 -0.089227 1.047774 1.507915 11 6 0 -1.256260 -0.696941 -0.286566 12 1 0 -1.844925 -1.220199 -1.057088 13 6 0 -1.254876 0.700556 -0.286439 14 1 0 -1.842284 1.225137 -1.057015 15 1 0 -0.275342 -2.497702 0.369766 16 1 0 -0.270132 2.498903 0.370721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100746 0.000000 3 C 2.119597 2.369035 0.000000 4 H 2.390981 2.315812 1.100197 0.000000 5 H 2.402285 3.042271 1.099618 1.858189 0.000000 6 C 2.899290 2.917413 1.382848 2.154939 2.154602 7 H 3.569655 3.250790 2.154947 2.482805 3.101116 8 H 3.577293 3.802702 2.154622 3.101101 2.482695 9 C 2.828759 2.671728 2.900239 3.570413 3.577990 10 H 2.671733 2.095085 2.918340 3.251582 3.803296 11 C 1.381942 2.167806 2.712141 3.400772 2.765794 12 H 2.151662 3.111829 3.437898 4.159015 3.147406 13 C 2.421449 2.761880 3.048221 3.878010 3.335101 14 H 3.398178 3.848113 3.899422 4.834721 3.997792 15 H 1.098871 1.852515 2.576474 2.602104 2.547840 16 H 3.916832 3.728236 3.682115 4.380382 4.348433 6 7 8 9 10 6 C 0.000000 7 H 1.100201 0.000000 8 H 1.099622 1.858166 0.000000 9 C 2.121578 2.393110 2.404616 0.000000 10 H 2.370933 2.318203 3.044220 1.100756 0.000000 11 C 3.048027 3.877980 3.335250 2.421205 2.761550 12 H 3.899174 4.834629 3.997901 3.398008 3.847781 13 C 2.713183 3.401913 2.767320 1.381854 2.167719 14 H 3.439018 4.160308 3.149179 2.151715 3.111837 15 H 3.680883 4.379314 4.347305 3.916870 3.728327 16 H 2.578675 2.604609 2.550752 1.098873 1.852488 11 12 13 14 15 11 C 0.000000 12 H 1.101830 0.000000 13 C 1.397497 2.152059 0.000000 14 H 2.152068 2.445337 1.101826 0.000000 15 H 2.153071 2.476190 3.408658 4.283753 0.000000 16 H 3.408503 4.283729 2.153052 2.476403 4.996608 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 0.378266 1.415609 0.512252 2 1 0 0.085670 1.047521 1.507511 3 6 0 -1.459359 0.685996 -0.251611 4 1 0 -2.005721 1.233792 0.530591 5 1 0 -1.306376 1.236776 -1.190970 6 6 0 -1.454542 -0.696843 -0.252103 7 1 0 -1.997023 -1.248997 0.529744 8 1 0 -1.297850 -1.245904 -1.191863 9 6 0 0.390389 -1.413124 0.512270 10 1 0 0.095134 -1.047543 1.507679 11 6 0 1.252496 0.703587 -0.286816 12 1 0 1.838188 1.230061 -1.057414 13 6 0 1.258416 -0.693897 -0.286956 14 1 0 1.848326 -1.215255 -1.057808 15 1 0 0.262377 2.499073 0.370153 16 1 0 0.283280 -2.497491 0.370154 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759724 3.8548527 2.4526500 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5820583673 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5707291. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.491122488 A.U. after 14 cycles Convg = 0.7265D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026285648 -0.009695338 0.007523514 2 1 -0.005841392 -0.004963262 -0.007664694 3 6 -0.004905639 -0.039573001 0.003758931 4 1 0.000973309 0.004750884 -0.009938329 5 1 0.007580594 0.005318694 0.008035319 6 6 -0.004787253 0.039578427 0.003799512 7 1 0.000902482 -0.004747593 -0.009911248 8 1 0.007477048 -0.005325525 0.008066253 9 6 0.026359389 0.009722005 0.007527139 10 1 -0.005764888 0.004960202 -0.007693390 11 6 -0.026654481 0.008961297 -0.011502141 12 1 0.006195432 0.003777196 0.005427477 13 6 -0.026612261 -0.008978895 -0.011517230 14 1 0.006186350 -0.003786325 0.005435041 15 1 -0.003699506 0.007181460 0.004337240 16 1 -0.003694834 -0.007180227 0.004316606 ------------------------------------------------------------------- Cartesian Forces: Max 0.039578427 RMS 0.012788604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028130198 RMS 0.005869667 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.03167 0.00897 0.01469 0.01881 0.02244 Eigenvalues --- 0.02333 0.02619 0.04060 0.05007 0.05059 Eigenvalues --- 0.05226 0.05702 0.06511 0.06891 0.07598 Eigenvalues --- 0.07773 0.08244 0.08254 0.08596 0.09013 Eigenvalues --- 0.09739 0.09865 0.11352 0.15693 0.15828 Eigenvalues --- 0.19821 0.20120 0.21250 0.33481 0.33481 Eigenvalues --- 0.33599 0.33602 0.33660 0.33661 0.33724 Eigenvalues --- 0.33725 0.33807 0.33807 0.42249 0.44867 Eigenvalues --- 0.47375 0.499991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00545 0.61145 -0.06732 -0.00051 -0.00142 R6 R7 R8 R9 R10 1 0.00073 -0.08509 -0.00147 0.00064 0.59201 R11 R12 R13 R14 R15 1 -0.00541 -0.06682 -0.00049 0.00069 0.06403 R16 A1 A2 A3 A4 1 0.00065 -0.07922 0.02586 0.01979 -0.06267 A5 A6 A7 A8 A9 1 -0.01768 0.01808 -0.06787 -0.06907 -0.01724 A10 A11 A12 A13 A14 1 0.01638 0.03041 0.01862 0.03048 0.01908 A15 A16 A17 A18 A19 1 -0.01601 0.01663 -0.06951 -0.07049 -0.08069 A20 A21 A22 A23 A24 1 -0.05952 -0.01979 0.02663 0.01971 0.01753 A25 A26 A27 A28 A29 1 -0.02327 0.04495 -0.01720 0.04709 -0.02430 A30 D1 D2 D3 D4 1 -0.01796 -0.01711 -0.00267 -0.01699 -0.01001 D5 D6 D7 D8 D9 1 0.00443 -0.00989 -0.01877 -0.00433 -0.01865 D10 D11 D12 D13 D14 1 -0.14298 -0.17040 -0.01536 -0.04277 0.04127 D15 D16 D17 D18 D19 1 0.01385 -0.08251 0.09053 0.00045 -0.00076 D20 D21 D22 D23 D24 1 0.17228 0.08219 -0.17187 0.00117 -0.08892 D25 D26 D27 D28 D29 1 0.01725 0.00944 0.01836 0.01772 0.00990 D30 D31 D32 D33 D34 1 0.01883 0.00310 -0.00471 0.00421 0.04741 D35 D36 D37 D38 D39 1 0.01775 0.17466 0.14500 -0.00987 -0.03953 D40 D41 D42 D43 1 0.00021 0.02876 -0.02616 0.00239 RFO step: Lambda0=3.600589928D-03 Lambda=-9.10650934D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.04121290 RMS(Int)= 0.00030694 Iteration 2 RMS(Cart)= 0.00031402 RMS(Int)= 0.00014856 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08011 -0.01014 0.00000 -0.02392 -0.02392 2.05619 R2 4.00513 0.00202 0.00000 0.18190 0.18199 4.18712 R3 2.61134 0.02116 0.00000 0.01035 0.01022 2.62156 R4 2.07656 -0.00802 0.00000 -0.01754 -0.01754 2.05902 R5 2.07907 -0.00896 0.00000 -0.01996 -0.01996 2.05911 R6 2.07798 -0.01061 0.00000 -0.02277 -0.02277 2.05520 R7 2.61331 0.02826 0.00000 0.01530 0.01555 2.62886 R8 2.07908 -0.00896 0.00000 -0.02000 -0.02000 2.05908 R9 2.07798 -0.01060 0.00000 -0.02284 -0.02284 2.05515 R10 4.00460 0.00202 0.00000 0.18438 0.18446 4.18906 R11 2.08013 -0.01014 0.00000 -0.02391 -0.02391 2.05622 R12 2.61137 0.02115 0.00000 0.01034 0.01020 2.62157 R13 2.07657 -0.00802 0.00000 -0.01753 -0.01753 2.05903 R14 2.08216 -0.00890 0.00000 -0.01923 -0.01923 2.06293 R15 2.64078 -0.00397 0.00000 0.01454 0.01429 2.65508 R16 2.08215 -0.00890 0.00000 -0.01926 -0.01926 2.06289 A1 1.55100 -0.00194 0.00000 -0.02828 -0.02834 1.52267 A2 2.11615 -0.00152 0.00000 -0.00327 -0.00299 2.11316 A3 2.00268 -0.00026 0.00000 -0.00309 -0.00302 1.99966 A4 1.73383 0.00869 0.00000 0.01811 0.01779 1.75162 A5 1.77392 -0.00022 0.00000 0.01065 0.01078 1.78470 A6 2.09435 -0.00101 0.00000 0.00519 0.00486 2.09921 A7 1.57383 0.00392 0.00000 0.00056 0.00053 1.57436 A8 1.58570 0.00358 0.00000 -0.00295 -0.00300 1.58270 A9 1.91892 -0.00273 0.00000 -0.00661 -0.00648 1.91244 A10 2.01201 -0.00081 0.00000 -0.00518 -0.00519 2.00682 A11 2.09424 -0.00038 0.00000 0.00633 0.00617 2.10041 A12 2.09456 -0.00077 0.00000 0.00234 0.00244 2.09700 A13 2.09422 -0.00039 0.00000 0.00669 0.00652 2.10075 A14 2.09451 -0.00076 0.00000 0.00286 0.00294 2.09744 A15 1.91875 -0.00270 0.00000 -0.00745 -0.00731 1.91144 A16 2.01199 -0.00081 0.00000 -0.00484 -0.00485 2.00714 A17 1.57389 0.00391 0.00000 -0.00026 -0.00027 1.57362 A18 1.58602 0.00356 0.00000 -0.00413 -0.00418 1.58184 A19 1.55124 -0.00195 0.00000 -0.03015 -0.03021 1.52103 A20 1.73398 0.00868 0.00000 0.01728 0.01695 1.75093 A21 1.77374 -0.00021 0.00000 0.01094 0.01106 1.78481 A22 2.11608 -0.00152 0.00000 -0.00258 -0.00231 2.11377 A23 2.00265 -0.00026 0.00000 -0.00305 -0.00298 1.99967 A24 2.09438 -0.00102 0.00000 0.00543 0.00510 2.09948 A25 2.08817 0.00019 0.00000 -0.01286 -0.01292 2.07525 A26 2.11508 -0.00195 0.00000 0.01346 0.01330 2.12839 A27 2.06636 0.00145 0.00000 -0.00486 -0.00498 2.06138 A28 2.11504 -0.00195 0.00000 0.01429 0.01414 2.12918 A29 2.08820 0.00019 0.00000 -0.01308 -0.01313 2.07507 A30 2.06637 0.00145 0.00000 -0.00521 -0.00532 2.06105 D1 0.91677 0.00036 0.00000 -0.01055 -0.01052 0.90625 D2 2.92888 -0.00034 0.00000 -0.01575 -0.01573 2.91316 D3 -1.21600 -0.00028 0.00000 -0.01614 -0.01596 -1.23196 D4 3.03739 -0.00086 0.00000 -0.01758 -0.01756 3.01983 D5 -1.23368 -0.00156 0.00000 -0.02278 -0.02277 -1.25645 D6 0.90462 -0.00150 0.00000 -0.02317 -0.02300 0.88161 D7 -1.09120 0.00107 0.00000 -0.00202 -0.00191 -1.09311 D8 0.92092 0.00037 0.00000 -0.00722 -0.00712 0.91379 D9 3.05921 0.00043 0.00000 -0.00761 -0.00736 3.05186 D10 -2.71639 0.00323 0.00000 -0.03845 -0.03846 -2.75485 D11 0.60433 0.00512 0.00000 -0.01010 -0.00997 0.59436 D12 1.91958 0.00046 0.00000 -0.01539 -0.01514 1.90444 D13 -1.04288 0.00235 0.00000 0.01295 0.01334 -1.02954 D14 0.01139 -0.00470 0.00000 -0.04242 -0.04238 -0.03099 D15 -2.95107 -0.00281 0.00000 -0.01407 -0.01389 -2.96497 D16 1.78563 0.00292 0.00000 -0.00197 -0.00202 1.78361 D17 -1.80093 -0.00228 0.00000 0.00884 0.00877 -1.79216 D18 0.00006 0.00000 0.00000 0.00002 0.00003 0.00008 D19 0.00002 0.00000 0.00000 -0.00138 -0.00138 -0.00136 D20 2.69664 -0.00519 0.00000 0.00942 0.00941 2.70605 D21 -1.78555 -0.00291 0.00000 0.00061 0.00066 -1.78489 D22 -2.69683 0.00519 0.00000 -0.00898 -0.00897 -2.70580 D23 -0.00021 0.00000 0.00000 0.00182 0.00182 0.00161 D24 1.80078 0.00228 0.00000 -0.00699 -0.00692 1.79386 D25 1.21584 0.00028 0.00000 0.01660 0.01642 1.23226 D26 -0.90477 0.00150 0.00000 0.02334 0.02316 -0.88160 D27 -3.05938 -0.00043 0.00000 0.00772 0.00747 -3.05191 D28 -0.91691 -0.00036 0.00000 0.01116 0.01113 -0.90578 D29 -3.03751 0.00086 0.00000 0.01790 0.01787 -3.01964 D30 1.09106 -0.00107 0.00000 0.00228 0.00218 1.09324 D31 -2.92901 0.00034 0.00000 0.01604 0.01602 -2.91298 D32 1.23357 0.00155 0.00000 0.02278 0.02277 1.25634 D33 -0.92104 -0.00037 0.00000 0.00716 0.00707 -0.91397 D34 1.04314 -0.00236 0.00000 -0.01218 -0.01258 1.03057 D35 -1.91930 -0.00047 0.00000 0.01456 0.01431 -1.90499 D36 -0.60443 -0.00511 0.00000 0.01347 0.01334 -0.59109 D37 2.71631 -0.00323 0.00000 0.04021 0.04022 2.75654 D38 2.95122 0.00281 0.00000 0.01472 0.01454 2.96575 D39 -0.01123 0.00470 0.00000 0.04146 0.04143 0.03020 D40 -0.00002 0.00000 0.00000 -0.00094 -0.00094 -0.00096 D41 2.96460 -0.00199 0.00000 -0.02817 -0.02842 2.93618 D42 -2.96466 0.00199 0.00000 0.02789 0.02814 -2.93652 D43 -0.00004 0.00000 0.00000 0.00066 0.00066 0.00062 Item Value Threshold Converged? Maximum Force 0.028259 0.000450 NO RMS Force 0.005897 0.000300 NO Maximum Displacement 0.132296 0.001800 NO RMS Displacement 0.041226 0.001200 NO Predicted change in Energy=-2.626418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421192 -1.436399 0.513766 2 1 0 -0.106021 -1.078894 1.491925 3 6 0 1.518112 -0.697558 -0.262549 4 1 0 2.044328 -1.248843 0.516223 5 1 0 1.369214 -1.243673 -1.191197 6 6 0 1.520541 0.693572 -0.262760 7 1 0 2.047507 1.243562 0.516399 8 1 0 1.372094 1.240330 -1.191068 9 6 0 -0.417697 1.437669 0.514129 10 1 0 -0.101690 1.078996 1.491608 11 6 0 -1.299602 -0.700930 -0.268541 12 1 0 -1.873827 -1.214340 -1.042094 13 6 0 -1.297315 0.704074 -0.268587 14 1 0 -1.870434 1.218979 -1.041937 15 1 0 -0.331030 -2.513254 0.374280 16 1 0 -0.324869 2.514324 0.374804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088088 0.000000 3 C 2.215728 2.421034 0.000000 4 H 2.472644 2.367462 1.089634 0.000000 5 H 2.479838 3.066369 1.087566 1.836052 0.000000 6 C 2.984978 2.977626 1.391132 2.157346 2.153559 7 H 3.643716 3.314082 2.157537 2.492407 3.092298 8 H 3.645162 3.842144 2.153805 3.092364 2.484005 9 C 2.874070 2.717777 2.984926 3.644024 3.645653 10 H 2.717622 2.157895 2.976067 3.312945 3.841328 11 C 1.387272 2.160261 2.817722 3.478207 2.875490 12 H 2.140131 3.092690 3.518523 4.216809 3.246599 13 C 2.441576 2.774447 3.145034 3.949226 3.428601 14 H 3.401697 3.848873 3.970240 4.882966 4.072131 15 H 1.089589 1.832252 2.668639 2.694663 2.636927 16 H 3.954339 3.769227 3.757524 4.449103 4.409629 6 7 8 9 10 6 C 0.000000 7 H 1.089619 0.000000 8 H 1.087537 1.836201 0.000000 9 C 2.216755 2.472835 2.479918 0.000000 10 H 2.420329 2.365833 3.065097 1.088104 0.000000 11 C 3.146089 3.949723 3.428922 2.442116 2.775113 12 H 3.971048 4.883343 4.072297 3.402249 3.849611 13 C 2.817881 3.477798 2.874767 1.387275 2.160642 14 H 3.518789 4.216548 3.246026 2.140003 3.093041 15 H 3.757375 4.448742 4.409120 3.954347 3.768990 16 H 2.669675 2.695005 2.637177 1.089594 1.832274 11 12 13 14 15 11 C 0.000000 12 H 1.091654 0.000000 13 C 1.405006 2.147322 0.000000 14 H 2.147100 2.433321 1.091633 0.000000 15 H 2.153107 2.464450 3.420261 4.278434 0.000000 16 H 3.420798 4.278997 2.153279 2.464517 5.027582 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 -0.425977 -1.436662 0.504193 2 1 0 -0.129097 -1.078806 1.487929 3 6 0 1.526680 -0.696398 -0.236476 4 1 0 2.038935 -1.247189 0.551895 5 1 0 1.395282 -1.242730 -1.167634 6 6 0 1.528034 0.694733 -0.236812 7 1 0 2.040178 1.245217 0.551823 8 1 0 1.396233 1.241274 -1.167757 9 6 0 -0.424718 1.437407 0.504267 10 1 0 -0.126434 1.079087 1.487427 11 6 0 -1.290445 -0.701962 -0.294201 12 1 0 -1.849972 -1.215902 -1.078104 13 6 0 -1.289247 0.703044 -0.294378 14 1 0 -1.848469 1.217419 -1.078184 15 1 0 -0.332435 -2.513462 0.366517 16 1 0 -0.330183 2.514119 0.366537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3110235 3.6197689 2.3285530 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4601973711 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5707291. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.493846654 A.U. after 15 cycles Convg = 0.3564D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008650662 -0.001968970 0.000184652 2 1 -0.001035087 -0.000726819 -0.001971757 3 6 -0.001922459 -0.010260127 0.002098250 4 1 0.001080036 0.001736762 -0.002666939 5 1 0.002493500 0.001575337 0.001724650 6 6 -0.002018768 0.010249482 0.002152738 7 1 0.001106529 -0.001744510 -0.002690506 8 1 0.002543955 -0.001594366 0.001704624 9 6 0.008705224 0.001848053 0.000125999 10 1 -0.001136893 0.000739805 -0.001972585 11 6 -0.008936022 0.003100007 -0.001960207 12 1 0.001960520 0.001091140 0.000903587 13 6 -0.009131687 -0.002974784 -0.001871627 14 1 0.001952477 -0.001059820 0.000893780 15 1 -0.002145475 0.001645331 0.001681658 16 1 -0.002166510 -0.001656520 0.001663683 ------------------------------------------------------------------- Cartesian Forces: Max 0.010260127 RMS 0.003718407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006438686 RMS 0.001772493 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03156 0.00866 0.01526 0.01877 0.02247 Eigenvalues --- 0.02306 0.02621 0.04028 0.04996 0.05045 Eigenvalues --- 0.05175 0.05616 0.06261 0.06889 0.07584 Eigenvalues --- 0.07752 0.08300 0.08328 0.08661 0.08996 Eigenvalues --- 0.09668 0.09945 0.11308 0.15611 0.15779 Eigenvalues --- 0.19930 0.20233 0.20733 0.33481 0.33494 Eigenvalues --- 0.33599 0.33625 0.33660 0.33677 0.33725 Eigenvalues --- 0.33761 0.33807 0.33836 0.42603 0.45100 Eigenvalues --- 0.47433 0.499821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00239 0.61366 -0.06580 0.00051 -0.00033 R6 R7 R8 R9 R10 1 0.00255 -0.08999 -0.00042 0.00247 0.59247 R11 R12 R13 R14 R15 1 -0.00260 -0.06596 0.00041 0.00226 0.05516 R16 A1 A2 A3 A4 1 0.00241 -0.09863 0.02428 0.02548 -0.04339 A5 A6 A7 A8 A9 1 -0.00645 0.00976 -0.05960 -0.06392 -0.02377 A10 A11 A12 A13 A14 1 0.02248 0.02289 0.01659 0.02248 0.01652 A15 A16 A17 A18 A19 1 -0.02148 0.02220 -0.06068 -0.06449 -0.09855 A20 A21 A22 A23 A24 1 -0.03920 -0.00851 0.02418 0.02546 0.00861 A25 A26 A27 A28 A29 1 -0.01482 0.03328 -0.01251 0.03397 -0.01566 A30 D1 D2 D3 D4 1 -0.01235 -0.01326 0.00774 -0.00736 -0.00908 D5 D6 D7 D8 D9 1 0.01192 -0.00318 -0.01768 0.00332 -0.01178 D10 D11 D12 D13 D14 1 -0.14965 -0.18152 -0.01117 -0.04304 0.02282 D15 D16 D17 D18 D19 1 -0.00905 -0.07948 0.08785 0.00038 0.00037 D20 D21 D22 D23 D24 1 0.16770 0.08023 -0.16775 -0.00043 -0.08790 D25 D26 D27 D28 D29 1 0.00678 0.00220 0.01117 0.01291 0.00833 D30 D31 D32 D33 D34 1 0.01730 -0.00794 -0.01252 -0.00355 0.04623 D35 D36 D37 D38 D39 1 0.01395 0.18213 0.14985 0.01211 -0.02016 D40 D41 D42 D43 1 0.00137 0.03297 -0.02993 0.00166 RFO step: Lambda0=2.823896233D-04 Lambda=-1.36454305D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02303331 RMS(Int)= 0.00018918 Iteration 2 RMS(Cart)= 0.00016239 RMS(Int)= 0.00011792 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05619 -0.00231 0.00000 -0.00719 -0.00719 2.04899 R2 4.18712 0.00083 0.00000 0.07187 0.07190 4.25902 R3 2.62156 0.00590 0.00000 0.00390 0.00386 2.62542 R4 2.05902 -0.00202 0.00000 -0.00597 -0.00597 2.05305 R5 2.05911 -0.00226 0.00000 -0.00684 -0.00684 2.05227 R6 2.05520 -0.00261 0.00000 -0.00743 -0.00743 2.04777 R7 2.62886 0.00644 0.00000 0.00110 0.00119 2.63005 R8 2.05908 -0.00227 0.00000 -0.00689 -0.00689 2.05219 R9 2.05515 -0.00260 0.00000 -0.00746 -0.00746 2.04768 R10 4.18906 0.00090 0.00000 0.07563 0.07566 4.26472 R11 2.05622 -0.00235 0.00000 -0.00733 -0.00733 2.04889 R12 2.62157 0.00579 0.00000 0.00344 0.00339 2.62496 R13 2.05903 -0.00203 0.00000 -0.00604 -0.00604 2.05300 R14 2.06293 -0.00218 0.00000 -0.00626 -0.00626 2.05667 R15 2.65508 -0.00263 0.00000 0.00128 0.00119 2.65626 R16 2.06289 -0.00216 0.00000 -0.00617 -0.00617 2.05672 A1 1.52267 -0.00193 0.00000 -0.02429 -0.02424 1.49842 A2 2.11316 -0.00037 0.00000 -0.00465 -0.00444 2.10872 A3 1.99966 0.00024 0.00000 -0.00049 -0.00039 1.99927 A4 1.75162 0.00441 0.00000 0.02253 0.02239 1.77401 A5 1.78470 0.00018 0.00000 0.01760 0.01759 1.80230 A6 2.09921 -0.00103 0.00000 -0.00211 -0.00262 2.09659 A7 1.57436 0.00171 0.00000 0.00814 0.00811 1.58247 A8 1.58270 0.00143 0.00000 0.00487 0.00483 1.58753 A9 1.91244 -0.00126 0.00000 -0.00607 -0.00599 1.90644 A10 2.00682 0.00000 0.00000 0.00051 0.00048 2.00730 A11 2.10041 -0.00050 0.00000 -0.00360 -0.00367 2.09674 A12 2.09700 -0.00022 0.00000 0.00051 0.00058 2.09758 A13 2.10075 -0.00053 0.00000 -0.00346 -0.00353 2.09722 A14 2.09744 -0.00021 0.00000 0.00057 0.00064 2.09809 A15 1.91144 -0.00122 0.00000 -0.00621 -0.00614 1.90530 A16 2.00714 0.00000 0.00000 0.00053 0.00050 2.00764 A17 1.57362 0.00173 0.00000 0.00798 0.00795 1.58157 A18 1.58184 0.00141 0.00000 0.00467 0.00464 1.58648 A19 1.52103 -0.00191 0.00000 -0.02455 -0.02450 1.49653 A20 1.75093 0.00444 0.00000 0.02213 0.02199 1.77292 A21 1.78481 0.00019 0.00000 0.01804 0.01803 1.80284 A22 2.11377 -0.00037 0.00000 -0.00475 -0.00454 2.10923 A23 1.99967 0.00026 0.00000 -0.00026 -0.00015 1.99951 A24 2.09948 -0.00106 0.00000 -0.00211 -0.00261 2.09687 A25 2.07525 0.00055 0.00000 -0.00254 -0.00267 2.07258 A26 2.12839 -0.00138 0.00000 -0.00045 -0.00046 2.12793 A27 2.06138 0.00067 0.00000 -0.00152 -0.00168 2.05970 A28 2.12918 -0.00148 0.00000 -0.00098 -0.00100 2.12818 A29 2.07507 0.00058 0.00000 -0.00253 -0.00266 2.07240 A30 2.06105 0.00074 0.00000 -0.00112 -0.00128 2.05977 D1 0.90625 0.00002 0.00000 -0.00339 -0.00340 0.90286 D2 2.91316 0.00006 0.00000 -0.00271 -0.00269 2.91047 D3 -1.23196 0.00014 0.00000 -0.00153 -0.00144 -1.23340 D4 3.01983 -0.00047 0.00000 -0.01139 -0.01151 3.00832 D5 -1.25645 -0.00044 0.00000 -0.01071 -0.01080 -1.26725 D6 0.88161 -0.00036 0.00000 -0.00953 -0.00955 0.87206 D7 -1.09311 0.00018 0.00000 0.00156 0.00173 -1.09138 D8 0.91379 0.00022 0.00000 0.00224 0.00243 0.91623 D9 3.05186 0.00030 0.00000 0.00342 0.00368 3.05554 D10 -2.75485 0.00076 0.00000 -0.03220 -0.03222 -2.78707 D11 0.59436 0.00153 0.00000 -0.00658 -0.00655 0.58781 D12 1.90444 0.00043 0.00000 -0.01617 -0.01610 1.88834 D13 -1.02954 0.00121 0.00000 0.00944 0.00958 -1.01996 D14 -0.03099 -0.00242 0.00000 -0.05260 -0.05255 -0.08354 D15 -2.96497 -0.00164 0.00000 -0.02699 -0.02687 -2.99184 D16 1.78361 0.00107 0.00000 0.00410 0.00408 1.78769 D17 -1.79216 -0.00087 0.00000 -0.00201 -0.00204 -1.79421 D18 0.00008 -0.00003 0.00000 -0.00005 -0.00005 0.00004 D19 -0.00136 0.00002 0.00000 -0.00027 -0.00027 -0.00163 D20 2.70605 -0.00192 0.00000 -0.00638 -0.00640 2.69965 D21 -1.78489 -0.00107 0.00000 -0.00442 -0.00440 -1.78929 D22 -2.70580 0.00191 0.00000 0.00638 0.00640 -2.69940 D23 0.00161 -0.00003 0.00000 0.00027 0.00027 0.00189 D24 1.79386 0.00082 0.00000 0.00223 0.00227 1.79613 D25 1.23226 -0.00016 0.00000 0.00137 0.00128 1.23354 D26 -0.88160 0.00034 0.00000 0.00954 0.00957 -0.87203 D27 -3.05191 -0.00030 0.00000 -0.00340 -0.00366 -3.05557 D28 -0.90578 -0.00004 0.00000 0.00318 0.00318 -0.90260 D29 -3.01964 0.00046 0.00000 0.01135 0.01148 -3.00817 D30 1.09324 -0.00018 0.00000 -0.00159 -0.00176 1.09148 D31 -2.91298 -0.00008 0.00000 0.00250 0.00248 -2.91051 D32 1.25634 0.00042 0.00000 0.01067 0.01077 1.26711 D33 -0.91397 -0.00022 0.00000 -0.00227 -0.00246 -0.91643 D34 1.03057 -0.00125 0.00000 -0.01095 -0.01109 1.01948 D35 -1.90499 -0.00044 0.00000 0.01552 0.01545 -1.88954 D36 -0.59109 -0.00162 0.00000 0.00563 0.00559 -0.58550 D37 2.75654 -0.00081 0.00000 0.03210 0.03213 2.78866 D38 2.96575 0.00163 0.00000 0.02574 0.02563 2.99138 D39 0.03020 0.00243 0.00000 0.05222 0.05216 0.08236 D40 -0.00096 0.00001 0.00000 0.00047 0.00047 -0.00049 D41 2.93618 -0.00080 0.00000 -0.02596 -0.02603 2.91015 D42 -2.93652 0.00079 0.00000 0.02601 0.02608 -2.91044 D43 0.00062 -0.00002 0.00000 -0.00042 -0.00042 0.00020 Item Value Threshold Converged? Maximum Force 0.006439 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.077036 0.001800 NO RMS Displacement 0.023005 0.001200 NO Predicted change in Energy=-5.530608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.435043 -1.436570 0.509696 2 1 0 -0.103572 -1.073138 1.475982 3 6 0 1.548320 -0.698365 -0.265444 4 1 0 2.070778 -1.244410 0.514491 5 1 0 1.409625 -1.243140 -1.191861 6 6 0 1.551087 0.693395 -0.265808 7 1 0 2.074276 1.238202 0.514447 8 1 0 1.412860 1.238684 -1.191937 9 6 0 -0.432742 1.438445 0.510361 10 1 0 -0.100487 1.073673 1.475809 11 6 0 -1.328058 -0.700908 -0.259408 12 1 0 -1.893501 -1.211339 -1.036723 13 6 0 -1.326604 0.704726 -0.259170 14 1 0 -1.891137 1.216669 -1.036192 15 1 0 -0.366292 -2.513589 0.384677 16 1 0 -0.361394 2.515283 0.385481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084281 0.000000 3 C 2.253778 2.429355 0.000000 4 H 2.513183 2.383611 1.086014 0.000000 5 H 2.517044 3.071816 1.083635 1.829963 0.000000 6 C 3.013780 2.982008 1.391763 2.152680 2.151221 7 H 3.667575 3.318112 2.152940 2.482614 3.083878 8 H 3.669780 3.842120 2.151488 3.083911 2.481826 9 C 2.875016 2.710872 3.015366 3.669515 3.671889 10 H 2.710465 2.146813 2.981718 3.318438 3.842463 11 C 1.389315 2.156270 2.876385 3.527946 2.942514 12 H 2.137578 3.088144 3.564288 4.257097 3.306921 13 C 2.443600 2.769000 3.199045 3.992479 3.485834 14 H 3.398479 3.840524 4.011393 4.915109 4.119456 15 H 1.086428 1.826162 2.717247 2.750814 2.693212 16 H 3.954491 3.759313 3.794502 4.479664 4.444126 6 7 8 9 10 6 C 0.000000 7 H 1.085974 0.000000 8 H 1.083587 1.830087 0.000000 9 C 2.256793 2.515006 2.518724 0.000000 10 H 2.430131 2.383460 3.071533 1.084224 0.000000 11 C 3.198999 3.991851 3.484861 2.443555 2.768943 12 H 4.010924 4.914228 4.118098 3.398329 3.840442 13 C 2.877721 3.528323 2.942758 1.389068 2.156301 14 H 3.565980 4.257869 3.307739 2.137271 3.088207 15 H 3.792653 4.477627 4.441919 3.954590 3.758945 16 H 2.720485 2.753190 2.695538 1.086401 1.826233 11 12 13 14 15 11 C 0.000000 12 H 1.088340 0.000000 13 C 1.405634 2.144124 0.000000 14 H 2.144190 2.428009 1.088369 0.000000 15 H 2.150733 2.459390 3.419691 4.273037 0.000000 16 H 3.419679 4.272907 2.150656 2.459201 5.028874 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 0.434842 1.438238 0.497293 2 1 0 0.127774 1.073299 1.471046 3 6 0 -1.563276 0.692124 -0.230960 4 1 0 -2.069367 1.235911 0.561249 5 1 0 -1.448721 1.237615 -1.160251 6 6 0 -1.560411 -0.699635 -0.231630 7 1 0 -2.062804 -1.246694 0.560625 8 1 0 -1.441899 -1.244202 -1.160912 9 6 0 0.444209 -1.436762 0.497245 10 1 0 0.133385 -1.073507 1.470372 11 6 0 1.312407 0.706337 -0.292895 12 1 0 1.857251 1.219191 -1.083217 13 6 0 1.316655 -0.699291 -0.292997 14 1 0 1.864739 -1.208806 -1.083279 15 1 0 0.358792 2.514991 0.374221 16 1 0 0.374294 -2.513860 0.373799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3232068 3.5017052 2.2758711 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2608753337 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5707291. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.494484452 A.U. after 15 cycles Convg = 0.3739D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001049666 -0.000154891 -0.001174325 2 1 0.000225042 0.000132761 -0.000080266 3 6 -0.000845357 -0.001703658 0.000923283 4 1 0.000624670 0.000046309 -0.000072174 5 1 0.000478515 0.000021183 -0.000344005 6 6 -0.000958347 0.001717518 0.000990118 7 1 0.000649209 -0.000049054 -0.000076915 8 1 0.000498486 -0.000023293 -0.000362751 9 6 0.001213298 0.000198014 -0.001161297 10 1 0.000197057 -0.000134658 -0.000054414 11 6 -0.000817592 -0.000956034 0.000219340 12 1 -0.000046879 -0.000109824 -0.000000163 13 6 -0.000903203 0.000916210 0.000177465 14 1 -0.000050405 0.000088450 0.000008112 15 1 -0.000655881 -0.000254635 0.000502806 16 1 -0.000658279 0.000265602 0.000505184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001717518 RMS 0.000664927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001762046 RMS 0.000381135 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02540 0.00845 0.01514 0.01887 0.02252 Eigenvalues --- 0.02407 0.02630 0.03999 0.04806 0.05013 Eigenvalues --- 0.05102 0.05517 0.05653 0.06903 0.07578 Eigenvalues --- 0.07718 0.08325 0.08391 0.08717 0.08976 Eigenvalues --- 0.09618 0.10102 0.11309 0.15515 0.15717 Eigenvalues --- 0.19983 0.20301 0.20388 0.33481 0.33496 Eigenvalues --- 0.33599 0.33622 0.33660 0.33684 0.33725 Eigenvalues --- 0.33777 0.33807 0.33927 0.42846 0.45151 Eigenvalues --- 0.47380 0.497201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00109 0.62022 -0.06386 0.00285 0.00284 R6 R7 R8 R9 R10 1 0.00582 -0.07840 0.00286 0.00590 0.59092 R11 R12 R13 R14 R15 1 -0.00113 -0.06300 0.00284 0.00389 0.06496 R16 A1 A2 A3 A4 1 0.00390 -0.11603 0.02421 0.02916 -0.03505 A5 A6 A7 A8 A9 1 0.00555 0.00753 -0.05557 -0.06121 -0.02386 A10 A11 A12 A13 A14 1 0.02503 0.02273 0.01258 0.02190 0.01197 A15 A16 A17 A18 A19 1 -0.02029 0.02446 -0.05592 -0.06103 -0.11423 A20 A21 A22 A23 A24 1 -0.02945 0.00305 0.02342 0.02892 0.00607 A25 A26 A27 A28 A29 1 -0.01275 0.03208 -0.00775 0.03268 -0.01314 A30 D1 D2 D3 D4 1 -0.00790 -0.01162 0.01083 -0.00729 -0.01102 D5 D6 D7 D8 D9 1 0.01143 -0.00669 -0.01552 0.00692 -0.01119 D10 D11 D12 D13 D14 1 -0.13134 -0.18796 0.02202 -0.03461 0.03672 D15 D16 D17 D18 D19 1 -0.01991 -0.07287 0.08480 0.00027 0.00183 D20 D21 D22 D23 D24 1 0.15949 0.07497 -0.15977 -0.00211 -0.08663 D25 D26 D27 D28 D29 1 0.00640 0.00568 0.01043 0.01079 0.01008 D30 D31 D32 D33 D34 1 0.01482 -0.01126 -0.01197 -0.00723 0.03916 D35 D36 D37 D38 D39 1 -0.01803 0.18721 0.13002 0.02468 -0.03251 D40 D41 D42 D43 1 0.00160 0.05767 -0.05393 0.00214 RFO step: Lambda0=5.520757453D-06 Lambda=-1.19581382D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00785830 RMS(Int)= 0.00003358 Iteration 2 RMS(Cart)= 0.00002790 RMS(Int)= 0.00002267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04899 0.00004 0.00000 0.00002 0.00002 2.04902 R2 4.25902 0.00008 0.00000 0.01377 0.01378 4.27280 R3 2.62542 0.00051 0.00000 -0.00013 -0.00013 2.62529 R4 2.05305 0.00015 0.00000 0.00050 0.00050 2.05355 R5 2.05227 0.00023 0.00000 0.00073 0.00073 2.05300 R6 2.04777 0.00022 0.00000 0.00079 0.00079 2.04856 R7 2.63005 0.00176 0.00000 0.00237 0.00238 2.63243 R8 2.05219 0.00023 0.00000 0.00076 0.00076 2.05296 R9 2.04768 0.00023 0.00000 0.00084 0.00084 2.04852 R10 4.26472 0.00003 0.00000 0.01224 0.01224 4.27696 R11 2.04889 0.00006 0.00000 0.00007 0.00007 2.04896 R12 2.62496 0.00063 0.00000 0.00018 0.00017 2.62513 R13 2.05300 0.00016 0.00000 0.00053 0.00053 2.05352 R14 2.05667 0.00008 0.00000 0.00026 0.00026 2.05692 R15 2.65626 0.00122 0.00000 0.00450 0.00450 2.66076 R16 2.05672 0.00006 0.00000 0.00022 0.00022 2.05693 A1 1.49842 -0.00079 0.00000 -0.01131 -0.01130 1.48712 A2 2.10872 -0.00008 0.00000 -0.00228 -0.00226 2.10647 A3 1.99927 0.00007 0.00000 -0.00124 -0.00121 1.99807 A4 1.77401 0.00092 0.00000 0.00712 0.00708 1.78109 A5 1.80230 0.00040 0.00000 0.01083 0.01081 1.81311 A6 2.09659 -0.00025 0.00000 0.00020 0.00010 2.09670 A7 1.58247 0.00034 0.00000 0.00361 0.00361 1.58608 A8 1.58753 0.00029 0.00000 0.00295 0.00296 1.59049 A9 1.90644 -0.00013 0.00000 -0.00024 -0.00024 1.90620 A10 2.00730 0.00004 0.00000 -0.00010 -0.00011 2.00718 A11 2.09674 -0.00008 0.00000 -0.00171 -0.00172 2.09502 A12 2.09758 -0.00015 0.00000 -0.00078 -0.00078 2.09680 A13 2.09722 -0.00008 0.00000 -0.00177 -0.00179 2.09543 A14 2.09809 -0.00017 0.00000 -0.00095 -0.00095 2.09714 A15 1.90530 -0.00011 0.00000 0.00011 0.00011 1.90541 A16 2.00764 0.00004 0.00000 -0.00019 -0.00021 2.00743 A17 1.58157 0.00033 0.00000 0.00385 0.00386 1.58543 A18 1.58648 0.00030 0.00000 0.00315 0.00316 1.58963 A19 1.49653 -0.00076 0.00000 -0.01083 -0.01081 1.48572 A20 1.77292 0.00091 0.00000 0.00744 0.00740 1.78032 A21 1.80284 0.00041 0.00000 0.01083 0.01082 1.81366 A22 2.10923 -0.00009 0.00000 -0.00254 -0.00252 2.10671 A23 1.99951 0.00007 0.00000 -0.00126 -0.00123 1.99828 A24 2.09687 -0.00024 0.00000 0.00016 0.00006 2.09693 A25 2.07258 0.00003 0.00000 -0.00149 -0.00149 2.07109 A26 2.12793 -0.00022 0.00000 0.00135 0.00135 2.12928 A27 2.05970 0.00019 0.00000 -0.00027 -0.00028 2.05942 A28 2.12818 -0.00023 0.00000 0.00129 0.00130 2.12948 A29 2.07240 0.00006 0.00000 -0.00136 -0.00136 2.07104 A30 2.05977 0.00017 0.00000 -0.00039 -0.00039 2.05938 D1 0.90286 -0.00001 0.00000 -0.00211 -0.00212 0.90074 D2 2.91047 0.00004 0.00000 -0.00206 -0.00207 2.90840 D3 -1.23340 -0.00003 0.00000 -0.00172 -0.00172 -1.23512 D4 3.00832 -0.00021 0.00000 -0.00639 -0.00642 3.00190 D5 -1.26725 -0.00016 0.00000 -0.00635 -0.00637 -1.27362 D6 0.87206 -0.00023 0.00000 -0.00600 -0.00602 0.86604 D7 -1.09138 0.00008 0.00000 0.00143 0.00147 -1.08991 D8 0.91623 0.00013 0.00000 0.00148 0.00152 0.91775 D9 3.05554 0.00006 0.00000 0.00183 0.00187 3.05742 D10 -2.78707 0.00011 0.00000 -0.00485 -0.00486 -2.79193 D11 0.58781 0.00010 0.00000 -0.00271 -0.00270 0.58511 D12 1.88834 0.00050 0.00000 0.00479 0.00480 1.89314 D13 -1.01996 0.00049 0.00000 0.00694 0.00696 -1.01301 D14 -0.08354 -0.00055 0.00000 -0.01392 -0.01392 -0.09745 D15 -2.99184 -0.00056 0.00000 -0.01178 -0.01176 -3.00360 D16 1.78769 0.00031 0.00000 0.00396 0.00396 1.79165 D17 -1.79421 -0.00022 0.00000 -0.00366 -0.00366 -1.79787 D18 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D19 -0.00163 0.00001 0.00000 0.00043 0.00043 -0.00120 D20 2.69965 -0.00051 0.00000 -0.00719 -0.00719 2.69247 D21 -1.78929 -0.00029 0.00000 -0.00362 -0.00361 -1.79290 D22 -2.69940 0.00051 0.00000 0.00713 0.00713 -2.69228 D23 0.00189 -0.00001 0.00000 -0.00050 -0.00049 0.00139 D24 1.79613 0.00021 0.00000 0.00308 0.00308 1.79921 D25 1.23354 0.00004 0.00000 0.00179 0.00179 1.23532 D26 -0.87203 0.00025 0.00000 0.00622 0.00624 -0.86579 D27 -3.05557 -0.00005 0.00000 -0.00168 -0.00173 -3.05731 D28 -0.90260 0.00001 0.00000 0.00207 0.00208 -0.90052 D29 -3.00817 0.00022 0.00000 0.00651 0.00654 -3.00163 D30 1.09148 -0.00008 0.00000 -0.00140 -0.00144 1.09003 D31 -2.91051 -0.00004 0.00000 0.00212 0.00212 -2.90839 D32 1.26711 0.00017 0.00000 0.00655 0.00658 1.27369 D33 -0.91643 -0.00013 0.00000 -0.00136 -0.00140 -0.91783 D34 1.01948 -0.00048 0.00000 -0.00703 -0.00705 1.01243 D35 -1.88954 -0.00050 0.00000 -0.00467 -0.00468 -1.89423 D36 -0.58550 -0.00012 0.00000 0.00189 0.00189 -0.58361 D37 2.78866 -0.00013 0.00000 0.00425 0.00425 2.79292 D38 2.99138 0.00057 0.00000 0.01190 0.01189 3.00327 D39 0.08236 0.00055 0.00000 0.01426 0.01425 0.09661 D40 -0.00049 0.00000 0.00000 0.00027 0.00027 -0.00022 D41 2.91015 0.00000 0.00000 -0.00220 -0.00221 2.90794 D42 -2.91044 0.00000 0.00000 0.00256 0.00257 -2.90787 D43 0.00020 0.00000 0.00000 0.00009 0.00009 0.00029 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.026026 0.001800 NO RMS Displacement 0.007848 0.001200 NO Predicted change in Energy=-5.730626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.437833 -1.439379 0.505235 2 1 0 -0.099089 -1.073954 1.468256 3 6 0 1.555239 -0.698900 -0.264041 4 1 0 2.077974 -1.243550 0.517224 5 1 0 1.423339 -1.243063 -1.192295 6 6 0 1.557796 0.694119 -0.264221 7 1 0 2.081454 1.237427 0.517327 8 1 0 1.426632 1.238830 -1.192233 9 6 0 -0.435077 1.441144 0.505722 10 1 0 -0.096067 1.074449 1.468131 11 6 0 -1.335055 -0.702141 -0.257310 12 1 0 -1.903992 -1.212360 -1.032403 13 6 0 -1.333545 0.705872 -0.257099 14 1 0 -1.901626 1.217500 -1.031899 15 1 0 -0.378680 -2.517964 0.386684 16 1 0 -0.373351 2.519588 0.387324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084293 0.000000 3 C 2.261068 2.424525 0.000000 4 H 2.523446 2.381770 1.086403 0.000000 5 H 2.526680 3.070003 1.084051 1.830575 0.000000 6 C 3.020995 2.978730 1.393022 2.153092 2.152226 7 H 3.675900 3.316853 2.153323 2.480979 3.083627 8 H 3.678374 3.841224 2.152413 3.083618 2.481896 9 C 2.880524 2.713867 3.022198 3.677382 3.679937 10 H 2.713540 2.148405 2.978590 3.317197 3.841526 11 C 1.389244 2.154862 2.890303 3.541439 2.962352 12 H 2.136700 3.087090 3.580544 4.272981 3.331312 13 C 2.446539 2.769208 3.212243 4.004782 3.503334 14 H 3.400658 3.840661 4.026427 4.928871 4.139504 15 H 1.086692 1.825687 2.733583 2.770617 2.714004 16 H 3.961247 3.762603 3.808202 4.493003 4.458793 6 7 8 9 10 6 C 0.000000 7 H 1.086378 0.000000 8 H 1.084030 1.830680 0.000000 9 C 2.263272 2.524789 2.527834 0.000000 10 H 2.425068 2.381635 3.069718 1.084262 0.000000 11 C 3.212192 4.004312 3.502623 2.446599 2.769207 12 H 4.026008 4.928173 4.138470 3.400679 3.840671 13 C 2.891373 3.541822 2.962617 1.389160 2.154906 14 H 3.582019 4.273807 3.332186 2.136601 3.087177 15 H 3.806717 4.491357 4.457088 3.961298 3.762290 16 H 2.736087 2.772527 2.715747 1.086679 1.825776 11 12 13 14 15 11 C 0.000000 12 H 1.088477 0.000000 13 C 1.408014 2.146187 0.000000 14 H 2.146163 2.429861 1.088483 0.000000 15 H 2.150952 2.458655 3.423352 4.276147 0.000000 16 H 3.423443 4.276204 2.151004 2.458710 5.037555 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 0.437938 1.440719 0.493081 2 1 0 0.122942 1.074041 1.463657 3 6 0 -1.570121 0.693883 -0.229665 4 1 0 -2.076255 1.236704 0.563711 5 1 0 -1.461681 1.238620 -1.160615 6 6 0 -1.568156 -0.699138 -0.230112 7 1 0 -2.071671 -1.244271 0.563311 8 1 0 -1.456909 -1.243272 -1.161059 9 6 0 0.444553 -1.439797 0.492955 10 1 0 0.126898 -1.074361 1.463097 11 6 0 1.319517 0.706526 -0.290360 12 1 0 1.868556 1.218717 -1.078395 13 6 0 1.322587 -0.701484 -0.290445 14 1 0 1.874098 -1.211138 -1.078407 15 1 0 0.372532 2.519125 0.376196 16 1 0 0.383586 -2.518417 0.375775 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3197474 3.4769171 2.2602523 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8824025841 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 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= 5707291. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -234.494551089 A.U. after 11 cycles Convg = 0.5331D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012958 0.000252620 -0.000240267 2 1 0.000180442 0.000059829 -0.000042335 3 6 -0.000194341 0.000007044 0.000298430 4 1 0.000079592 0.000042535 -0.000069252 5 1 0.000095945 0.000084996 -0.000033314 6 6 -0.000291101 0.000013726 0.000327119 7 1 0.000097505 -0.000049765 -0.000074935 8 1 0.000115714 -0.000088494 -0.000038861 9 6 0.000041089 -0.000279005 -0.000262294 10 1 0.000164925 -0.000054350 -0.000029046 11 6 0.000252209 -0.000116999 -0.000109175 12 1 -0.000199976 0.000060472 0.000108109 13 6 0.000229233 0.000124862 -0.000112800 14 1 -0.000197139 -0.000058481 0.000106879 15 1 -0.000178824 0.000006788 0.000086199 16 1 -0.000182316 -0.000005776 0.000085543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327119 RMS 0.000150538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000330114 RMS 0.000111873 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.02549 0.00841 0.01528 0.01891 0.02252 Eigenvalues --- 0.02627 0.02871 0.03704 0.03984 0.05015 Eigenvalues --- 0.05118 0.05475 0.05580 0.06897 0.07586 Eigenvalues --- 0.07739 0.08251 0.08409 0.08650 0.08977 Eigenvalues --- 0.09627 0.10177 0.11263 0.15508 0.15736 Eigenvalues --- 0.19998 0.20010 0.20324 0.33481 0.33496 Eigenvalues --- 0.33599 0.33627 0.33660 0.33682 0.33725 Eigenvalues --- 0.33773 0.33807 0.33889 0.42906 0.45174 Eigenvalues --- 0.47453 0.498661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00103 0.61405 -0.06669 0.00139 0.00093 R6 R7 R8 R9 R10 1 0.00392 -0.08332 0.00095 0.00397 0.58309 R11 R12 R13 R14 R15 1 -0.00102 -0.06608 0.00137 0.00313 0.05771 R16 A1 A2 A3 A4 1 0.00319 -0.11848 0.03033 0.03201 -0.03525 A5 A6 A7 A8 A9 1 0.00137 0.00319 -0.05679 -0.06114 -0.02633 A10 A11 A12 A13 A14 1 0.02612 0.02497 0.01180 0.02377 0.01120 A15 A16 A17 A18 A19 1 -0.02248 0.02572 -0.05686 -0.06082 -0.11624 A20 A21 A22 A23 A24 1 -0.02947 -0.00140 0.02978 0.03176 0.00145 A25 A26 A27 A28 A29 1 -0.00442 0.02806 -0.00800 0.02848 -0.00485 A30 D1 D2 D3 D4 1 -0.00780 -0.00978 0.01312 -0.00660 -0.00324 D5 D6 D7 D8 D9 1 0.01966 -0.00006 -0.01515 0.00775 -0.01197 D10 D11 D12 D13 D14 1 -0.11828 -0.19453 0.03633 -0.03992 0.05880 D15 D16 D17 D18 D19 1 -0.01745 -0.07454 0.08639 0.00027 0.00217 D20 D21 D22 D23 D24 1 0.16311 0.07698 -0.16341 -0.00247 -0.08860 D25 D26 D27 D28 D29 1 0.00554 -0.00132 0.01113 0.00903 0.00217 D30 D31 D32 D33 D34 1 0.01461 -0.01361 -0.02047 -0.00803 0.04563 D35 D36 D37 D38 D39 1 -0.03176 0.19427 0.11688 0.02304 -0.05435 D40 D41 D42 D43 1 0.00095 0.07818 -0.07523 0.00200 RFO step: Lambda0=2.941046523D-07 Lambda=-1.44636731D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00297157 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04902 0.00004 0.00000 0.00008 0.00008 2.04910 R2 4.27280 -0.00011 0.00000 0.00263 0.00263 4.27543 R3 2.62529 -0.00018 0.00000 -0.00063 -0.00063 2.62466 R4 2.05355 -0.00003 0.00000 -0.00012 -0.00012 2.05343 R5 2.05300 -0.00003 0.00000 -0.00014 -0.00014 2.05286 R6 2.04856 -0.00003 0.00000 -0.00012 -0.00012 2.04844 R7 2.63243 -0.00017 0.00000 -0.00046 -0.00046 2.63197 R8 2.05296 -0.00003 0.00000 -0.00013 -0.00013 2.05282 R9 2.04852 -0.00003 0.00000 -0.00011 -0.00011 2.04841 R10 4.27696 -0.00014 0.00000 0.00067 0.00067 4.27763 R11 2.04896 0.00004 0.00000 0.00010 0.00010 2.04906 R12 2.62513 -0.00018 0.00000 -0.00059 -0.00059 2.62454 R13 2.05352 -0.00003 0.00000 -0.00012 -0.00012 2.05341 R14 2.05692 0.00000 0.00000 -0.00004 -0.00004 2.05689 R15 2.66076 -0.00023 0.00000 -0.00036 -0.00036 2.66040 R16 2.05693 0.00000 0.00000 -0.00003 -0.00003 2.05690 A1 1.48712 -0.00032 0.00000 -0.00483 -0.00483 1.48229 A2 2.10647 0.00006 0.00000 -0.00004 -0.00003 2.10643 A3 1.99807 0.00004 0.00000 -0.00043 -0.00043 1.99764 A4 1.78109 0.00032 0.00000 0.00202 0.00202 1.78311 A5 1.81311 0.00009 0.00000 0.00404 0.00404 1.81714 A6 2.09670 -0.00015 0.00000 -0.00023 -0.00024 2.09646 A7 1.58608 0.00009 0.00000 0.00124 0.00124 1.58732 A8 1.59049 0.00010 0.00000 0.00133 0.00133 1.59181 A9 1.90620 -0.00010 0.00000 -0.00073 -0.00073 1.90547 A10 2.00718 0.00002 0.00000 0.00005 0.00005 2.00723 A11 2.09502 -0.00001 0.00000 -0.00039 -0.00040 2.09463 A12 2.09680 -0.00004 0.00000 -0.00039 -0.00039 2.09641 A13 2.09543 -0.00002 0.00000 -0.00057 -0.00057 2.09486 A14 2.09714 -0.00005 0.00000 -0.00052 -0.00052 2.09662 A15 1.90541 -0.00009 0.00000 -0.00034 -0.00034 1.90507 A16 2.00743 0.00002 0.00000 -0.00007 -0.00007 2.00736 A17 1.58543 0.00009 0.00000 0.00151 0.00151 1.58694 A18 1.58963 0.00011 0.00000 0.00163 0.00163 1.59126 A19 1.48572 -0.00031 0.00000 -0.00431 -0.00431 1.48141 A20 1.78032 0.00033 0.00000 0.00244 0.00243 1.78275 A21 1.81366 0.00008 0.00000 0.00393 0.00393 1.81759 A22 2.10671 0.00006 0.00000 -0.00018 -0.00017 2.10654 A23 1.99828 0.00004 0.00000 -0.00049 -0.00049 1.99780 A24 2.09693 -0.00015 0.00000 -0.00038 -0.00040 2.09653 A25 2.07109 0.00017 0.00000 0.00148 0.00147 2.07256 A26 2.12928 -0.00012 0.00000 -0.00055 -0.00054 2.12873 A27 2.05942 -0.00002 0.00000 -0.00007 -0.00007 2.05935 A28 2.12948 -0.00013 0.00000 -0.00066 -0.00066 2.12882 A29 2.07104 0.00018 0.00000 0.00149 0.00149 2.07253 A30 2.05938 -0.00002 0.00000 -0.00001 -0.00002 2.05936 D1 0.90074 -0.00001 0.00000 0.00045 0.00045 0.90119 D2 2.90840 0.00001 0.00000 0.00057 0.00057 2.90897 D3 -1.23512 -0.00001 0.00000 0.00053 0.00053 -1.23459 D4 3.00190 0.00000 0.00000 -0.00049 -0.00049 3.00141 D5 -1.27362 0.00002 0.00000 -0.00037 -0.00037 -1.27399 D6 0.86604 0.00000 0.00000 -0.00041 -0.00041 0.86563 D7 -1.08991 0.00002 0.00000 0.00195 0.00196 -1.08795 D8 0.91775 0.00004 0.00000 0.00207 0.00208 0.91983 D9 3.05742 0.00002 0.00000 0.00203 0.00204 3.05945 D10 -2.79193 0.00005 0.00000 0.00067 0.00067 -2.79126 D11 0.58511 -0.00009 0.00000 -0.00361 -0.00361 0.58150 D12 1.89314 0.00022 0.00000 0.00519 0.00519 1.89834 D13 -1.01301 0.00008 0.00000 0.00091 0.00091 -1.01209 D14 -0.09745 -0.00005 0.00000 -0.00125 -0.00125 -0.09870 D15 -3.00360 -0.00019 0.00000 -0.00553 -0.00553 -3.00913 D16 1.79165 0.00005 0.00000 0.00137 0.00137 1.79302 D17 -1.79787 -0.00006 0.00000 -0.00159 -0.00159 -1.79945 D18 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D19 -0.00120 0.00001 0.00000 0.00049 0.00049 -0.00070 D20 2.69247 -0.00009 0.00000 -0.00246 -0.00246 2.69000 D21 -1.79290 -0.00004 0.00000 -0.00090 -0.00090 -1.79380 D22 -2.69228 0.00009 0.00000 0.00235 0.00235 -2.68992 D23 0.00139 -0.00001 0.00000 -0.00060 -0.00060 0.00079 D24 1.79921 0.00004 0.00000 0.00096 0.00096 1.80017 D25 1.23532 0.00001 0.00000 -0.00059 -0.00059 1.23473 D26 -0.86579 0.00000 0.00000 0.00037 0.00037 -0.86541 D27 -3.05731 -0.00002 0.00000 -0.00204 -0.00204 -3.05935 D28 -0.90052 0.00001 0.00000 -0.00053 -0.00053 -0.90105 D29 -3.00163 0.00001 0.00000 0.00043 0.00044 -3.00119 D30 1.09003 -0.00002 0.00000 -0.00197 -0.00198 1.08806 D31 -2.90839 -0.00001 0.00000 -0.00055 -0.00055 -2.90893 D32 1.27369 -0.00002 0.00000 0.00042 0.00042 1.27411 D33 -0.91783 -0.00004 0.00000 -0.00199 -0.00200 -0.91983 D34 1.01243 -0.00008 0.00000 -0.00076 -0.00076 1.01167 D35 -1.89423 -0.00021 0.00000 -0.00484 -0.00484 -1.89906 D36 -0.58361 0.00008 0.00000 0.00292 0.00292 -0.58069 D37 2.79292 -0.00006 0.00000 -0.00115 -0.00115 2.79177 D38 3.00327 0.00019 0.00000 0.00577 0.00577 3.00904 D39 0.09661 0.00006 0.00000 0.00170 0.00170 0.09831 D40 -0.00022 0.00000 0.00000 0.00019 0.00019 -0.00003 D41 2.90794 0.00016 0.00000 0.00443 0.00442 2.91236 D42 -2.90787 -0.00016 0.00000 -0.00427 -0.00426 -2.91214 D43 0.00029 0.00000 0.00000 -0.00003 -0.00003 0.00026 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.009663 0.001800 NO RMS Displacement 0.002971 0.001200 NO Predicted change in Energy=-7.089590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438466 -1.438553 0.503685 2 1 0 -0.096679 -1.071019 1.464875 3 6 0 1.557273 -0.698629 -0.263300 4 1 0 2.079775 -1.242815 0.518340 5 1 0 1.427740 -1.242341 -1.192077 6 6 0 1.559498 0.694150 -0.263351 7 1 0 2.083104 1.236936 0.518496 8 1 0 1.430990 1.238397 -1.191941 9 6 0 -0.435231 1.440023 0.503937 10 1 0 -0.093678 1.071318 1.464737 11 6 0 -1.336185 -0.702085 -0.258412 12 1 0 -1.909105 -1.212204 -1.030606 13 6 0 -1.334547 0.705738 -0.258266 14 1 0 -1.906481 1.217360 -1.030206 15 1 0 -0.382842 -2.517686 0.389036 16 1 0 -0.377048 2.519025 0.389454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084337 0.000000 3 C 2.262461 2.420913 0.000000 4 H 2.525879 2.379578 1.086327 0.000000 5 H 2.529197 3.067996 1.083988 1.830485 0.000000 6 C 3.021362 2.974140 1.392780 2.152571 2.151718 7 H 3.676516 3.312663 2.152699 2.479753 3.082592 8 H 3.679140 3.837427 2.151834 3.082596 2.480741 9 C 2.878577 2.709862 3.022012 3.677374 3.679973 10 H 2.709603 2.142338 2.973964 3.312820 3.837498 11 C 1.388912 2.154578 2.893465 3.544646 2.966967 12 H 2.137302 3.087433 3.587241 4.279174 3.340886 13 C 2.445713 2.767381 3.214793 4.007190 3.506743 14 H 3.400259 3.838944 4.031966 4.933629 4.146488 15 H 1.086631 1.825421 2.738349 2.776057 2.721145 16 H 3.959702 3.758131 3.810640 4.494889 4.461656 6 7 8 9 10 6 C 0.000000 7 H 1.086308 0.000000 8 H 1.083973 1.830533 0.000000 9 C 2.263626 2.526552 2.529710 0.000000 10 H 2.421061 2.379323 3.067648 1.084315 0.000000 11 C 3.214728 4.006860 3.506310 2.445715 2.767314 12 H 4.031634 4.933126 4.145806 3.400211 3.838877 13 C 2.894073 3.544837 2.967098 1.388847 2.154563 14 H 3.588150 4.279678 3.341453 2.137229 3.087446 15 H 3.809748 4.493865 4.460676 3.959723 3.757884 16 H 2.739805 2.777184 2.722097 1.086617 1.825483 11 12 13 14 15 11 C 0.000000 12 H 1.088458 0.000000 13 C 1.407824 2.145956 0.000000 14 H 2.145967 2.429565 1.088466 0.000000 15 H 2.150455 2.459501 3.422748 4.276247 0.000000 16 H 3.422751 4.276194 2.150431 2.459457 5.036714 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 0.439461 1.439561 0.492169 2 1 0 0.120322 1.071114 1.460767 3 6 0 -1.571277 0.694897 -0.229729 4 1 0 -2.077330 1.237748 0.563575 5 1 0 -1.464030 1.239007 -1.161110 6 6 0 -1.570146 -0.697883 -0.229936 7 1 0 -2.074679 -1.242004 0.563439 8 1 0 -1.461298 -1.241732 -1.161268 9 6 0 0.443169 -1.439014 0.492067 10 1 0 0.122481 -1.071224 1.460379 11 6 0 1.321540 0.705333 -0.290086 12 1 0 1.875670 1.216905 -1.074926 13 6 0 1.323297 -0.702490 -0.290111 14 1 0 1.878910 -1.212659 -1.074828 15 1 0 0.378665 2.518567 0.378963 16 1 0 0.385019 -2.518142 0.378765 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3253038 3.4711729 2.2582949 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8664399688 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= 5707291. SCF Done: E(RB+HF-LYP) = -234.494559304 A.U. after 9 cycles Convg = 0.8719D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016936 0.000037990 0.000021604 2 1 0.000042299 0.000002898 -0.000056370 3 6 -0.000073549 -0.000039576 0.000113399 4 1 -0.000002788 -0.000040871 0.000005763 5 1 -0.000010944 0.000007875 -0.000040143 6 6 -0.000128867 0.000054014 0.000126744 7 1 0.000011432 0.000038126 0.000004312 8 1 0.000003650 -0.000011506 -0.000046326 9 6 0.000010109 -0.000047574 0.000026455 10 1 0.000034104 0.000004412 -0.000045595 11 6 0.000150651 -0.000168487 -0.000116070 12 1 -0.000081044 -0.000033695 0.000093319 13 6 0.000132549 0.000162222 -0.000127241 14 1 -0.000076139 0.000029357 0.000091589 15 1 -0.000000432 -0.000028285 -0.000026278 16 1 0.000005904 0.000033100 -0.000025162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168487 RMS 0.000070069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186892 RMS 0.000039942 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.02942 0.00839 0.01549 0.01861 0.02251 Eigenvalues --- 0.02319 0.02624 0.03635 0.03981 0.05015 Eigenvalues --- 0.05117 0.05463 0.05540 0.06894 0.07590 Eigenvalues --- 0.07688 0.08079 0.08415 0.08673 0.08974 Eigenvalues --- 0.09627 0.10203 0.11137 0.15523 0.15766 Eigenvalues --- 0.19961 0.20000 0.20327 0.33481 0.33495 Eigenvalues --- 0.33599 0.33627 0.33660 0.33681 0.33725 Eigenvalues --- 0.33771 0.33807 0.33899 0.42974 0.45169 Eigenvalues --- 0.47460 0.497521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00367 0.61410 -0.06456 0.00205 0.00135 R6 R7 R8 R9 R10 1 0.00433 -0.08180 0.00142 0.00435 0.59018 R11 R12 R13 R14 R15 1 -0.00370 -0.06380 0.00213 0.00225 0.06417 R16 A1 A2 A3 A4 1 0.00223 -0.10205 0.02882 0.03118 -0.04468 A5 A6 A7 A8 A9 1 -0.01085 0.00836 -0.06334 -0.06717 -0.02094 A10 A11 A12 A13 A14 1 0.02372 0.02825 0.01382 0.02763 0.01352 A15 A16 A17 A18 A19 1 -0.01846 0.02371 -0.06401 -0.06746 -0.10122 A20 A21 A22 A23 A24 1 -0.04047 -0.01364 0.02894 0.03087 0.00742 A25 A26 A27 A28 A29 1 -0.01690 0.03502 -0.00819 0.03601 -0.01735 A30 D1 D2 D3 D4 1 -0.00843 -0.01409 0.00579 -0.01299 -0.00584 D5 D6 D7 D8 D9 1 0.01405 -0.00473 -0.02204 -0.00215 -0.02093 D10 D11 D12 D13 D14 1 -0.13031 -0.17916 0.01079 -0.03806 0.05312 D15 D16 D17 D18 D19 1 0.00427 -0.07886 0.09091 0.00030 0.00082 D20 D21 D22 D23 D24 1 0.17059 0.07999 -0.17063 -0.00087 -0.09147 D25 D26 D27 D28 D29 1 0.01248 0.00369 0.02025 0.01388 0.00509 D30 D31 D32 D33 D34 1 0.02165 -0.00606 -0.01485 0.00171 0.04326 D35 D36 D37 D38 D39 1 -0.00715 0.18083 0.13042 0.00004 -0.05037 D40 D41 D42 D43 1 0.00024 0.04910 -0.04709 0.00177 RFO step: Lambda0=3.229361233D-07 Lambda=-2.06697099D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00100014 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04910 -0.00004 0.00000 -0.00016 -0.00016 2.04894 R2 4.27543 -0.00011 0.00000 0.00232 0.00232 4.27775 R3 2.62466 -0.00004 0.00000 -0.00033 -0.00033 2.62434 R4 2.05343 0.00003 0.00000 0.00011 0.00011 2.05354 R5 2.05286 0.00002 0.00000 0.00007 0.00007 2.05293 R6 2.04844 0.00003 0.00000 0.00011 0.00011 2.04854 R7 2.63197 0.00008 0.00000 -0.00005 -0.00005 2.63192 R8 2.05282 0.00003 0.00000 0.00009 0.00009 2.05292 R9 2.04841 0.00003 0.00000 0.00012 0.00012 2.04853 R10 4.27763 -0.00012 0.00000 0.00066 0.00066 4.27830 R11 2.04906 -0.00003 0.00000 -0.00014 -0.00014 2.04891 R12 2.62454 -0.00002 0.00000 -0.00024 -0.00024 2.62430 R13 2.05341 0.00004 0.00000 0.00012 0.00012 2.05353 R14 2.05689 -0.00001 0.00000 -0.00004 -0.00004 2.05685 R15 2.66040 0.00019 0.00000 0.00067 0.00067 2.66107 R16 2.05690 -0.00001 0.00000 -0.00005 -0.00005 2.05685 A1 1.48229 -0.00009 0.00000 -0.00212 -0.00212 1.48017 A2 2.10643 0.00002 0.00000 0.00020 0.00020 2.10664 A3 1.99764 0.00001 0.00000 0.00011 0.00011 1.99775 A4 1.78311 0.00002 0.00000 -0.00011 -0.00011 1.78300 A5 1.81714 0.00003 0.00000 0.00095 0.00095 1.81809 A6 2.09646 -0.00002 0.00000 0.00019 0.00019 2.09664 A7 1.58732 -0.00002 0.00000 -0.00029 -0.00029 1.58703 A8 1.59181 0.00000 0.00000 -0.00020 -0.00020 1.59162 A9 1.90547 0.00002 0.00000 -0.00008 -0.00008 1.90540 A10 2.00723 0.00000 0.00000 0.00008 0.00008 2.00731 A11 2.09463 0.00003 0.00000 0.00049 0.00049 2.09512 A12 2.09641 -0.00003 0.00000 -0.00033 -0.00033 2.09608 A13 2.09486 0.00003 0.00000 0.00036 0.00036 2.09522 A14 2.09662 -0.00003 0.00000 -0.00045 -0.00045 2.09617 A15 1.90507 0.00002 0.00000 0.00021 0.00021 1.90528 A16 2.00736 0.00000 0.00000 -0.00002 -0.00002 2.00735 A17 1.58694 -0.00002 0.00000 -0.00007 -0.00007 1.58687 A18 1.59126 0.00001 0.00000 0.00011 0.00011 1.59137 A19 1.48141 -0.00007 0.00000 -0.00167 -0.00167 1.47974 A20 1.78275 0.00002 0.00000 0.00020 0.00020 1.78295 A21 1.81759 0.00002 0.00000 0.00077 0.00077 1.81836 A22 2.10654 0.00002 0.00000 0.00013 0.00012 2.10666 A23 1.99780 0.00001 0.00000 0.00002 0.00002 1.99781 A24 2.09653 -0.00002 0.00000 0.00011 0.00011 2.09664 A25 2.07256 -0.00002 0.00000 0.00002 0.00002 2.07258 A26 2.12873 0.00000 0.00000 0.00027 0.00027 2.12901 A27 2.05935 0.00003 0.00000 0.00033 0.00033 2.05967 A28 2.12882 -0.00001 0.00000 0.00023 0.00023 2.12905 A29 2.07253 -0.00001 0.00000 0.00004 0.00004 2.07257 A30 2.05936 0.00003 0.00000 0.00032 0.00032 2.05967 D1 0.90119 0.00001 0.00000 0.00020 0.00020 0.90139 D2 2.90897 0.00001 0.00000 0.00027 0.00026 2.90924 D3 -1.23459 -0.00002 0.00000 -0.00020 -0.00020 -1.23478 D4 3.00141 0.00001 0.00000 -0.00002 -0.00002 3.00140 D5 -1.27399 0.00001 0.00000 0.00005 0.00005 -1.27394 D6 0.86563 -0.00002 0.00000 -0.00041 -0.00041 0.86522 D7 -1.08795 0.00001 0.00000 0.00057 0.00057 -1.08738 D8 0.91983 0.00001 0.00000 0.00064 0.00064 0.92046 D9 3.05945 -0.00002 0.00000 0.00017 0.00018 3.05963 D10 -2.79126 0.00002 0.00000 0.00107 0.00107 -2.79019 D11 0.58150 -0.00004 0.00000 -0.00213 -0.00213 0.57937 D12 1.89834 0.00010 0.00000 0.00360 0.00360 1.90193 D13 -1.01209 0.00004 0.00000 0.00040 0.00040 -1.01169 D14 -0.09870 0.00005 0.00000 0.00239 0.00239 -0.09631 D15 -3.00913 0.00000 0.00000 -0.00081 -0.00081 -3.00994 D16 1.79302 0.00001 0.00000 0.00025 0.00025 1.79327 D17 -1.79945 -0.00001 0.00000 -0.00004 -0.00004 -1.79949 D18 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D19 -0.00070 0.00001 0.00000 0.00042 0.00042 -0.00029 D20 2.69000 -0.00001 0.00000 0.00014 0.00014 2.69014 D21 -1.79380 0.00000 0.00000 0.00019 0.00019 -1.79361 D22 -2.68992 0.00000 0.00000 -0.00021 -0.00021 -2.69014 D23 0.00079 -0.00001 0.00000 -0.00050 -0.00050 0.00029 D24 1.80017 0.00000 0.00000 -0.00044 -0.00044 1.79973 D25 1.23473 0.00002 0.00000 0.00013 0.00013 1.23487 D26 -0.86541 0.00002 0.00000 0.00033 0.00033 -0.86508 D27 -3.05935 0.00002 0.00000 -0.00023 -0.00023 -3.05958 D28 -0.90105 0.00000 0.00000 -0.00027 -0.00027 -0.90132 D29 -3.00119 -0.00001 0.00000 -0.00008 -0.00008 -3.00127 D30 1.08806 -0.00001 0.00000 -0.00064 -0.00064 1.08742 D31 -2.90893 -0.00001 0.00000 -0.00026 -0.00026 -2.90919 D32 1.27411 -0.00001 0.00000 -0.00006 -0.00006 1.27405 D33 -0.91983 -0.00001 0.00000 -0.00062 -0.00062 -0.92045 D34 1.01167 -0.00004 0.00000 -0.00018 -0.00018 1.01149 D35 -1.89906 -0.00009 0.00000 -0.00320 -0.00320 -1.90226 D36 -0.58069 0.00004 0.00000 0.00165 0.00165 -0.57904 D37 2.79177 -0.00002 0.00000 -0.00137 -0.00137 2.79040 D38 3.00904 0.00000 0.00000 0.00099 0.00099 3.01004 D39 0.09831 -0.00005 0.00000 -0.00202 -0.00202 0.09629 D40 -0.00003 0.00000 0.00000 0.00010 0.00010 0.00006 D41 2.91236 0.00005 0.00000 0.00306 0.00306 2.91542 D42 -2.91214 -0.00005 0.00000 -0.00304 -0.00304 -2.91517 D43 0.00026 0.00000 0.00000 -0.00008 -0.00008 0.00018 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003810 0.001800 NO RMS Displacement 0.001000 0.001200 YES Predicted change in Energy=-8.721131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439005 -1.439073 0.503232 2 1 0 -0.095834 -1.071064 1.463651 3 6 0 1.558203 -0.698466 -0.262892 4 1 0 2.080058 -1.243080 0.518934 5 1 0 1.428900 -1.241862 -1.191951 6 6 0 1.560153 0.694287 -0.262853 7 1 0 2.083271 1.237484 0.519103 8 1 0 1.432109 1.238179 -1.191788 9 6 0 -0.435352 1.440283 0.503335 10 1 0 -0.092794 1.071200 1.463546 11 6 0 -1.336116 -0.702317 -0.258987 12 1 0 -1.911121 -1.212708 -1.029419 13 6 0 -1.334336 0.705860 -0.258893 14 1 0 -1.908192 1.217805 -1.029154 15 1 0 -0.384051 -2.518355 0.389129 16 1 0 -0.377775 2.519443 0.389408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084252 0.000000 3 C 2.263689 2.419838 0.000000 4 H 2.526725 2.378357 1.086365 0.000000 5 H 2.530140 3.066954 1.084043 1.830611 0.000000 6 C 3.022374 2.973141 1.392754 2.152878 2.151540 7 H 3.677783 3.312109 2.152932 2.480566 3.082704 8 H 3.679924 3.836479 2.151590 3.082702 2.480043 9 C 2.879359 2.710045 3.022518 3.678038 3.680127 10 H 2.709897 2.142267 2.972894 3.312019 3.836336 11 C 1.388739 2.154473 2.894324 3.545113 2.967632 12 H 2.137144 3.087188 3.590017 4.281101 3.344100 13 C 2.446056 2.767399 3.215420 4.007675 3.507091 14 H 3.400841 3.838963 4.034247 4.935450 4.148812 15 H 1.086687 1.825463 2.740343 2.777590 2.723241 16 H 3.960626 3.758354 3.811619 4.496031 4.462307 6 7 8 9 10 6 C 0.000000 7 H 1.086357 0.000000 8 H 1.084036 1.830618 0.000000 9 C 2.263977 2.526824 2.530158 0.000000 10 H 2.419659 2.377999 3.066596 1.084239 0.000000 11 C 3.215414 4.007550 3.506952 2.446068 2.767369 12 H 4.034104 4.935234 4.148542 3.400823 3.838936 13 C 2.894514 3.545129 2.967638 1.388720 2.154460 14 H 3.590363 4.281269 3.344321 2.137119 3.087186 15 H 3.811309 4.495653 4.461982 3.960618 3.758206 16 H 2.740839 2.777946 2.723509 1.086683 1.825484 11 12 13 14 15 11 C 0.000000 12 H 1.088437 0.000000 13 C 1.408178 2.146461 0.000000 14 H 2.146461 2.430514 1.088440 0.000000 15 H 2.150460 2.459459 3.423234 4.277081 0.000000 16 H 3.423240 4.277051 2.150439 2.459422 5.037802 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 0.441129 1.439748 0.491905 2 1 0 0.119969 1.071143 1.459679 3 6 0 -1.571422 0.695986 -0.229720 4 1 0 -2.076646 1.239726 0.563553 5 1 0 -1.463660 1.239635 -1.161377 6 6 0 -1.571145 -0.696768 -0.229757 7 1 0 -2.075892 -1.240840 0.563582 8 1 0 -1.462903 -1.240408 -1.161355 9 6 0 0.442079 -1.439610 0.491843 10 1 0 0.120350 -1.071124 1.459459 11 6 0 1.322260 0.704466 -0.290121 12 1 0 1.879190 1.215814 -1.073094 13 6 0 1.322732 -0.703712 -0.290108 14 1 0 1.880151 -1.214700 -1.072972 15 1 0 0.381929 2.518947 0.379144 16 1 0 0.383710 -2.518855 0.379130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3245091 3.4697478 2.2570906 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8400710207 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= 5707291. SCF Done: E(RB+HF-LYP) = -234.494560290 A.U. after 8 cycles Convg = 0.9964D-08 -V/T = 2.0062 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037313 0.000030212 0.000016888 2 1 0.000028609 0.000009558 -0.000008730 3 6 0.000045362 0.000078506 0.000012439 4 1 -0.000031836 -0.000007811 -0.000002151 5 1 -0.000024857 0.000003900 0.000010740 6 6 0.000022492 -0.000070123 0.000013898 7 1 -0.000023093 0.000005333 -0.000003209 8 1 -0.000015703 -0.000006729 0.000005525 9 6 -0.000038344 -0.000037169 0.000024273 10 1 0.000021076 -0.000004742 0.000000399 11 6 0.000033816 0.000001470 -0.000006545 12 1 -0.000015392 0.000000994 0.000012540 13 6 0.000023250 -0.000002329 -0.000012752 14 1 -0.000012214 -0.000002259 0.000010823 15 1 0.000008576 0.000016546 -0.000036593 16 1 0.000015571 -0.000015359 -0.000037546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078506 RMS 0.000025140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084606 RMS 0.000017370 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.03332 0.00839 0.01623 0.01820 0.02100 Eigenvalues --- 0.02252 0.02622 0.03733 0.03984 0.05015 Eigenvalues --- 0.05095 0.05461 0.05583 0.06891 0.07591 Eigenvalues --- 0.07628 0.07988 0.08415 0.08670 0.08975 Eigenvalues --- 0.09546 0.10206 0.11011 0.15535 0.15794 Eigenvalues --- 0.19911 0.19998 0.20326 0.33481 0.33499 Eigenvalues --- 0.33599 0.33649 0.33660 0.33684 0.33725 Eigenvalues --- 0.33774 0.33807 0.33895 0.42982 0.45171 Eigenvalues --- 0.47569 0.496911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00119 0.62124 -0.06573 -0.00066 -0.00098 R6 R7 R8 R9 R10 1 0.00202 -0.09165 -0.00090 0.00220 0.58938 R11 R12 R13 R14 R15 1 -0.00106 -0.06520 -0.00066 0.00274 0.05322 R16 A1 A2 A3 A4 1 0.00281 -0.10594 0.02629 0.02856 -0.04061 A5 A6 A7 A8 A9 1 -0.00664 0.01091 -0.06228 -0.06749 -0.02320 A10 A11 A12 A13 A14 1 0.02205 0.02666 0.01756 0.02505 0.01647 A15 A16 A17 A18 A19 1 -0.01911 0.02113 -0.06094 -0.06490 -0.10100 A20 A21 A22 A23 A24 1 -0.03459 -0.01085 0.02567 0.02761 0.00953 A25 A26 A27 A28 A29 1 -0.01399 0.03381 -0.01042 0.03401 -0.01438 A30 D1 D2 D3 D4 1 -0.01035 -0.01366 0.00463 -0.01075 -0.00841 D5 D6 D7 D8 D9 1 0.00987 -0.00550 -0.01804 0.00025 -0.01513 D10 D11 D12 D13 D14 1 -0.13375 -0.18038 0.01011 -0.03651 0.04289 D15 D16 D17 D18 D19 1 -0.00373 -0.07658 0.08681 0.00046 0.00411 D20 D21 D22 D23 D24 1 0.16749 0.08114 -0.16841 -0.00503 -0.09138 D25 D26 D27 D28 D29 1 0.00945 0.00369 0.01396 0.01255 0.00679 D30 D31 D32 D33 D34 1 0.01706 -0.00498 -0.01074 -0.00047 0.04215 D35 D36 D37 D38 D39 1 -0.00391 0.17670 0.13063 0.00779 -0.03827 D40 D41 D42 D43 1 0.00121 0.04638 -0.04459 0.00059 RFO step: Lambda0=8.495199509D-10 Lambda=-1.94552787D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024246 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04894 0.00000 0.00000 0.00001 0.00001 2.04895 R2 4.27775 -0.00002 0.00000 -0.00021 -0.00021 4.27754 R3 2.62434 -0.00004 0.00000 -0.00006 -0.00006 2.62428 R4 2.05354 -0.00001 0.00000 -0.00004 -0.00004 2.05350 R5 2.05293 -0.00001 0.00000 -0.00004 -0.00004 2.05289 R6 2.04854 -0.00001 0.00000 -0.00003 -0.00003 2.04851 R7 2.63192 -0.00008 0.00000 -0.00015 -0.00015 2.63177 R8 2.05292 -0.00001 0.00000 -0.00003 -0.00003 2.05288 R9 2.04853 -0.00001 0.00000 -0.00002 -0.00002 2.04851 R10 4.27830 -0.00002 0.00000 -0.00053 -0.00053 4.27777 R11 2.04891 0.00001 0.00000 0.00002 0.00002 2.04894 R12 2.62430 -0.00003 0.00000 -0.00003 -0.00003 2.62427 R13 2.05353 -0.00001 0.00000 -0.00003 -0.00003 2.05350 R14 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05684 R15 2.66107 -0.00005 0.00000 -0.00015 -0.00015 2.66092 R16 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05684 A1 1.48017 -0.00004 0.00000 -0.00034 -0.00034 1.47983 A2 2.10664 0.00001 0.00000 0.00017 0.00017 2.10681 A3 1.99775 0.00001 0.00000 0.00014 0.00014 1.99789 A4 1.78300 0.00004 0.00000 0.00011 0.00011 1.78312 A5 1.81809 -0.00002 0.00000 -0.00016 -0.00016 1.81794 A6 2.09664 -0.00002 0.00000 -0.00013 -0.00013 2.09651 A7 1.58703 -0.00001 0.00000 -0.00019 -0.00019 1.58684 A8 1.59162 -0.00001 0.00000 -0.00017 -0.00017 1.59144 A9 1.90540 -0.00001 0.00000 -0.00004 -0.00004 1.90536 A10 2.00731 0.00000 0.00000 0.00002 0.00002 2.00733 A11 2.09512 0.00001 0.00000 0.00019 0.00019 2.09531 A12 2.09608 0.00000 0.00000 -0.00004 -0.00004 2.09604 A13 2.09522 0.00001 0.00000 0.00014 0.00014 2.09536 A14 2.09617 0.00000 0.00000 -0.00009 -0.00009 2.09608 A15 1.90528 -0.00001 0.00000 0.00004 0.00004 1.90532 A16 2.00735 0.00000 0.00000 -0.00001 -0.00001 2.00734 A17 1.58687 -0.00001 0.00000 -0.00010 -0.00010 1.58678 A18 1.59137 0.00000 0.00000 -0.00004 -0.00004 1.59133 A19 1.47974 -0.00003 0.00000 -0.00014 -0.00014 1.47960 A20 1.78295 0.00003 0.00000 0.00016 0.00016 1.78311 A21 1.81836 -0.00002 0.00000 -0.00026 -0.00026 1.81810 A22 2.10666 0.00001 0.00000 0.00016 0.00016 2.10682 A23 1.99781 0.00001 0.00000 0.00010 0.00010 1.99791 A24 2.09664 -0.00002 0.00000 -0.00014 -0.00014 2.09650 A25 2.07258 0.00001 0.00000 0.00009 0.00009 2.07267 A26 2.12901 -0.00002 0.00000 -0.00003 -0.00003 2.12897 A27 2.05967 0.00000 0.00000 0.00004 0.00004 2.05972 A28 2.12905 -0.00002 0.00000 -0.00006 -0.00006 2.12899 A29 2.07257 0.00001 0.00000 0.00010 0.00010 2.07267 A30 2.05967 0.00000 0.00000 0.00004 0.00004 2.05972 D1 0.90139 0.00000 0.00000 -0.00004 -0.00004 0.90135 D2 2.90924 0.00000 0.00000 -0.00003 -0.00003 2.90921 D3 -1.23478 -0.00001 0.00000 -0.00016 -0.00016 -1.23494 D4 3.00140 0.00001 0.00000 0.00007 0.00007 3.00147 D5 -1.27394 0.00001 0.00000 0.00008 0.00008 -1.27386 D6 0.86522 0.00000 0.00000 -0.00005 -0.00005 0.86517 D7 -1.08738 0.00000 0.00000 -0.00010 -0.00010 -1.08748 D8 0.92046 0.00000 0.00000 -0.00009 -0.00009 0.92037 D9 3.05963 -0.00001 0.00000 -0.00022 -0.00022 3.05941 D10 -2.79019 -0.00001 0.00000 0.00034 0.00034 -2.78986 D11 0.57937 -0.00001 0.00000 -0.00017 -0.00017 0.57920 D12 1.90193 0.00001 0.00000 0.00063 0.00063 1.90257 D13 -1.01169 0.00001 0.00000 0.00013 0.00013 -1.01156 D14 -0.09631 0.00002 0.00000 0.00082 0.00082 -0.09550 D15 -3.00994 0.00002 0.00000 0.00031 0.00031 -3.00963 D16 1.79327 -0.00001 0.00000 -0.00002 -0.00002 1.79325 D17 -1.79949 0.00001 0.00000 0.00008 0.00008 -1.79941 D18 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D19 -0.00029 0.00000 0.00000 0.00015 0.00015 -0.00013 D20 2.69014 0.00002 0.00000 0.00026 0.00026 2.69040 D21 -1.79361 0.00001 0.00000 0.00018 0.00018 -1.79343 D22 -2.69014 -0.00002 0.00000 -0.00028 -0.00028 -2.69042 D23 0.00029 0.00000 0.00000 -0.00018 -0.00018 0.00011 D24 1.79973 -0.00001 0.00000 -0.00025 -0.00025 1.79947 D25 1.23487 0.00001 0.00000 0.00015 0.00015 1.23501 D26 -0.86508 0.00000 0.00000 0.00001 0.00001 -0.86507 D27 -3.05958 0.00001 0.00000 0.00021 0.00021 -3.05937 D28 -0.90132 0.00000 0.00000 0.00003 0.00003 -0.90129 D29 -3.00127 -0.00001 0.00000 -0.00011 -0.00011 -3.00138 D30 1.08742 0.00000 0.00000 0.00009 0.00009 1.08751 D31 -2.90919 0.00000 0.00000 0.00004 0.00004 -2.90915 D32 1.27405 -0.00001 0.00000 -0.00010 -0.00010 1.27395 D33 -0.92045 0.00000 0.00000 0.00010 0.00010 -0.92035 D34 1.01149 -0.00001 0.00000 -0.00005 -0.00005 1.01144 D35 -1.90226 -0.00001 0.00000 -0.00047 -0.00047 -1.90273 D36 -0.57904 0.00000 0.00000 -0.00001 -0.00001 -0.57905 D37 2.79040 0.00000 0.00000 -0.00044 -0.00044 2.78996 D38 3.01004 -0.00002 0.00000 -0.00033 -0.00033 3.00971 D39 0.09629 -0.00002 0.00000 -0.00076 -0.00076 0.09553 D40 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D41 2.91542 0.00000 0.00000 0.00042 0.00042 2.91584 D42 -2.91517 -0.00001 0.00000 -0.00052 -0.00052 -2.91569 D43 0.00018 0.00000 0.00000 -0.00009 -0.00009 0.00009 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000787 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-9.685163D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2637 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3887 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0867 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,5) 1.084 -DE/DX = 0.0 ! ! R7 R(3,6) 1.3928 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0864 -DE/DX = 0.0 ! ! R9 R(6,8) 1.084 -DE/DX = 0.0 ! ! R10 R(6,9) 2.264 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0842 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3887 -DE/DX = 0.0 ! ! R13 R(9,16) 1.0867 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0884 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4082 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 84.8074 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.7014 -DE/DX = 0.0 ! ! A3 A(2,1,15) 114.4628 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.1586 -DE/DX = 0.0 ! ! A5 A(3,1,15) 104.1691 -DE/DX = 0.0 ! ! A6 A(11,1,15) 120.1287 -DE/DX = 0.0 ! ! A7 A(1,3,4) 90.9304 -DE/DX = 0.0 ! ! A8 A(1,3,5) 91.1928 -DE/DX = 0.0 ! ! A9 A(1,3,6) 109.1713 -DE/DX = 0.0 ! ! A10 A(4,3,5) 115.0105 -DE/DX = 0.0 ! ! A11 A(4,3,6) 120.0413 -DE/DX = 0.0 ! ! A12 A(5,3,6) 120.0966 -DE/DX = 0.0 ! ! A13 A(3,6,7) 120.0471 -DE/DX = 0.0 ! ! A14 A(3,6,8) 120.1018 -DE/DX = 0.0 ! ! A15 A(3,6,9) 109.1646 -DE/DX = 0.0 ! ! A16 A(7,6,8) 115.0124 -DE/DX = 0.0 ! ! A17 A(7,6,9) 90.9211 -DE/DX = 0.0 ! ! A18 A(8,6,9) 91.1788 -DE/DX = 0.0 ! ! A19 A(6,9,10) 84.7828 -DE/DX = 0.0 ! ! A20 A(6,9,13) 102.1558 -DE/DX = 0.0 ! ! A21 A(6,9,16) 104.1845 -DE/DX = 0.0 ! ! A22 A(10,9,13) 120.7029 -DE/DX = 0.0 ! ! A23 A(10,9,16) 114.4663 -DE/DX = 0.0 ! ! A24 A(13,9,16) 120.1287 -DE/DX = 0.0 ! ! A25 A(1,11,12) 118.7503 -DE/DX = 0.0 ! ! A26 A(1,11,13) 121.983 -DE/DX = 0.0 ! ! A27 A(12,11,13) 118.0106 -DE/DX = 0.0 ! ! A28 A(9,13,11) 121.9855 -DE/DX = 0.0 ! ! A29 A(9,13,14) 118.7494 -DE/DX = 0.0 ! ! A30 A(11,13,14) 118.0105 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 51.6458 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 166.687 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -70.748 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) 171.9674 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) -72.9914 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) 49.5736 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -62.3025 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 52.7387 -DE/DX = 0.0 ! ! D9 D(15,1,3,6) 175.3037 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -159.8663 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 33.1953 -DE/DX = 0.0 ! ! D12 D(3,1,11,12) 108.9728 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) -57.9656 -DE/DX = 0.0 ! ! D14 D(15,1,11,12) -5.5184 -DE/DX = 0.0 ! ! D15 D(15,1,11,13) -172.4568 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) 102.7468 -DE/DX = 0.0 ! ! D17 D(1,3,6,8) -103.1031 -DE/DX = 0.0 ! ! D18 D(1,3,6,9) -0.0031 -DE/DX = 0.0 ! ! D19 D(4,3,6,7) -0.0164 -DE/DX = 0.0 ! ! D20 D(4,3,6,8) 154.1336 -DE/DX = 0.0 ! ! D21 D(4,3,6,9) -102.7664 -DE/DX = 0.0 ! ! D22 D(5,3,6,7) -154.1334 -DE/DX = 0.0 ! ! D23 D(5,3,6,8) 0.0166 -DE/DX = 0.0 ! ! D24 D(5,3,6,9) 103.1167 -DE/DX = 0.0 ! ! D25 D(3,6,9,10) 70.7526 -DE/DX = 0.0 ! ! D26 D(3,6,9,13) -49.5655 -DE/DX = 0.0 ! ! D27 D(3,6,9,16) -175.3011 -DE/DX = 0.0 ! ! D28 D(7,6,9,10) -51.6419 -DE/DX = 0.0 ! ! D29 D(7,6,9,13) -171.96 -DE/DX = 0.0 ! ! D30 D(7,6,9,16) 62.3044 -DE/DX = 0.0 ! ! D31 D(8,6,9,10) -166.6843 -DE/DX = 0.0 ! ! D32 D(8,6,9,13) 72.9975 -DE/DX = 0.0 ! ! D33 D(8,6,9,16) -52.738 -DE/DX = 0.0 ! ! D34 D(6,9,13,11) 57.954 -DE/DX = 0.0 ! ! D35 D(6,9,13,14) -108.9914 -DE/DX = 0.0 ! ! D36 D(10,9,13,11) -33.1764 -DE/DX = 0.0 ! ! D37 D(10,9,13,14) 159.8781 -DE/DX = 0.0 ! ! D38 D(16,9,13,11) 172.4624 -DE/DX = 0.0 ! ! D39 D(16,9,13,14) 5.5169 -DE/DX = 0.0 ! ! D40 D(1,11,13,9) 0.0037 -DE/DX = 0.0 ! ! D41 D(1,11,13,14) 167.0414 -DE/DX = 0.0 ! ! D42 D(12,11,13,9) -167.0271 -DE/DX = 0.0 ! ! D43 D(12,11,13,14) 0.0106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439005 -1.439073 0.503232 2 1 0 -0.095834 -1.071064 1.463651 3 6 0 1.558203 -0.698466 -0.262892 4 1 0 2.080058 -1.243080 0.518934 5 1 0 1.428900 -1.241862 -1.191951 6 6 0 1.560153 0.694287 -0.262853 7 1 0 2.083271 1.237484 0.519103 8 1 0 1.432109 1.238179 -1.191788 9 6 0 -0.435352 1.440283 0.503335 10 1 0 -0.092794 1.071200 1.463546 11 6 0 -1.336116 -0.702317 -0.258987 12 1 0 -1.911121 -1.212708 -1.029419 13 6 0 -1.334336 0.705860 -0.258893 14 1 0 -1.908192 1.217805 -1.029154 15 1 0 -0.384051 -2.518355 0.389129 16 1 0 -0.377775 2.519443 0.389408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084252 0.000000 3 C 2.263689 2.419838 0.000000 4 H 2.526725 2.378357 1.086365 0.000000 5 H 2.530140 3.066954 1.084043 1.830611 0.000000 6 C 3.022374 2.973141 1.392754 2.152878 2.151540 7 H 3.677783 3.312109 2.152932 2.480566 3.082704 8 H 3.679924 3.836479 2.151590 3.082702 2.480043 9 C 2.879359 2.710045 3.022518 3.678038 3.680127 10 H 2.709897 2.142267 2.972894 3.312019 3.836336 11 C 1.388739 2.154473 2.894324 3.545113 2.967632 12 H 2.137144 3.087188 3.590017 4.281101 3.344100 13 C 2.446056 2.767399 3.215420 4.007675 3.507091 14 H 3.400841 3.838963 4.034247 4.935450 4.148812 15 H 1.086687 1.825463 2.740343 2.777590 2.723241 16 H 3.960626 3.758354 3.811619 4.496031 4.462307 6 7 8 9 10 6 C 0.000000 7 H 1.086357 0.000000 8 H 1.084036 1.830618 0.000000 9 C 2.263977 2.526824 2.530158 0.000000 10 H 2.419659 2.377999 3.066596 1.084239 0.000000 11 C 3.215414 4.007550 3.506952 2.446068 2.767369 12 H 4.034104 4.935234 4.148542 3.400823 3.838936 13 C 2.894514 3.545129 2.967638 1.388720 2.154460 14 H 3.590363 4.281269 3.344321 2.137119 3.087186 15 H 3.811309 4.495653 4.461982 3.960618 3.758206 16 H 2.740839 2.777946 2.723509 1.086683 1.825484 11 12 13 14 15 11 C 0.000000 12 H 1.088437 0.000000 13 C 1.408178 2.146461 0.000000 14 H 2.146461 2.430514 1.088440 0.000000 15 H 2.150460 2.459459 3.423234 4.277081 0.000000 16 H 3.423240 4.277051 2.150439 2.459422 5.037802 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 0.441129 1.439748 0.491905 2 1 0 0.119969 1.071143 1.459679 3 6 0 -1.571422 0.695986 -0.229720 4 1 0 -2.076646 1.239726 0.563553 5 1 0 -1.463660 1.239635 -1.161377 6 6 0 -1.571145 -0.696768 -0.229757 7 1 0 -2.075892 -1.240840 0.563582 8 1 0 -1.462903 -1.240408 -1.161355 9 6 0 0.442079 -1.439610 0.491843 10 1 0 0.120350 -1.071124 1.459459 11 6 0 1.322260 0.704466 -0.290121 12 1 0 1.879190 1.215814 -1.073094 13 6 0 1.322732 -0.703712 -0.290108 14 1 0 1.880151 -1.214700 -1.072972 15 1 0 0.381929 2.518947 0.379144 16 1 0 0.383710 -2.518855 0.379130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3245091 3.4697478 2.2570906 ********************************************************************** 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 -- -10.18214 -10.18209 -10.17805 -10.17757 -10.17270 Alpha occ. eigenvalues -- -10.17229 -0.80345 -0.74208 -0.71359 -0.61987 Alpha occ. eigenvalues -- -0.57823 -0.51687 -0.48786 -0.46087 -0.42459 Alpha occ. eigenvalues -- -0.40426 -0.40193 -0.36240 -0.35205 -0.33809 Alpha occ. eigenvalues -- -0.33570 -0.22130 -0.21905 Alpha virt. eigenvalues -- -0.00723 0.02017 0.09540 0.11107 0.12472 Alpha virt. eigenvalues -- 0.14383 0.14517 0.15160 0.17165 0.20266 Alpha virt. eigenvalues -- 0.20454 0.23871 0.24926 0.29232 0.32273 Alpha virt. eigenvalues -- 0.36655 0.43180 0.49340 0.52386 0.54309 Alpha virt. eigenvalues -- 0.56862 0.59033 0.60280 0.64161 0.64746 Alpha virt. eigenvalues -- 0.66487 0.66928 0.70152 0.71150 0.74676 Alpha virt. eigenvalues -- 0.74916 0.84463 0.86507 0.87431 0.87591 Alpha virt. eigenvalues -- 0.91071 0.92639 0.94244 0.97219 0.98072 Alpha virt. eigenvalues -- 0.98809 1.01378 1.06024 1.10699 1.16671 Alpha virt. eigenvalues -- 1.18052 1.22260 1.27123 1.34226 1.56499 Alpha virt. eigenvalues -- 1.90556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.072120 0.377139 0.095204 -0.009139 -0.007449 -0.015373 2 H 0.377139 0.581090 -0.014133 -0.003006 0.000911 -0.006546 3 C 0.095204 -0.014133 5.036669 0.377450 0.383625 0.528138 4 H -0.009139 -0.003006 0.377450 0.588216 -0.041929 -0.040076 5 H -0.007449 0.000911 0.383625 -0.041929 0.569369 -0.035848 6 C -0.015373 -0.006546 0.528138 -0.040076 -0.035848 5.036688 7 H 0.000918 0.000449 -0.040076 -0.008201 0.004613 0.377456 8 H 0.000608 -0.000007 -0.035846 0.004613 -0.008019 0.383624 9 C -0.024459 0.004511 -0.015363 0.000917 0.000607 0.095177 10 H 0.004516 0.005444 -0.006545 0.000449 -0.000007 -0.014127 11 C 0.540549 -0.035886 -0.014750 0.000365 -0.002828 -0.023974 12 H -0.054062 0.004928 0.000584 -0.000039 0.000389 -0.000056 13 C -0.058130 -0.012041 -0.023960 0.000510 0.000435 -0.014729 14 H 0.005778 0.000042 -0.000056 0.000005 -0.000005 0.000584 15 H 0.360398 -0.042814 -0.005352 0.000392 -0.000881 0.001020 16 H 0.000382 -0.000074 0.001019 -0.000025 -0.000024 -0.005346 7 8 9 10 11 12 1 C 0.000918 0.000608 -0.024459 0.004516 0.540549 -0.054062 2 H 0.000449 -0.000007 0.004511 0.005444 -0.035886 0.004928 3 C -0.040076 -0.035846 -0.015363 -0.006545 -0.014750 0.000584 4 H -0.008201 0.004613 0.000917 0.000449 0.000365 -0.000039 5 H 0.004613 -0.008019 0.000607 -0.000007 -0.002828 0.000389 6 C 0.377456 0.383624 0.095177 -0.014127 -0.023974 -0.000056 7 H 0.588205 -0.041927 -0.009136 -0.003007 0.000510 0.000005 8 H -0.041927 0.569344 -0.007439 0.000910 0.000436 -0.000005 9 C -0.009136 -0.007439 5.072100 0.377139 -0.058129 0.005777 10 H -0.003007 0.000910 0.377139 0.581086 -0.012041 0.000042 11 C 0.000510 0.000436 -0.058129 -0.012041 4.867151 0.369776 12 H 0.000005 -0.000005 0.005777 0.000042 0.369776 0.613006 13 C 0.000364 -0.002826 0.540571 -0.035888 0.518079 -0.040073 14 H -0.000039 0.000389 -0.054063 0.004928 -0.040073 -0.006859 15 H -0.000025 -0.000024 0.000383 -0.000074 -0.028064 -0.006763 16 H 0.000393 -0.000880 0.360401 -0.042811 0.005962 -0.000162 13 14 15 16 1 C -0.058130 0.005778 0.360398 0.000382 2 H -0.012041 0.000042 -0.042814 -0.000074 3 C -0.023960 -0.000056 -0.005352 0.001019 4 H 0.000510 0.000005 0.000392 -0.000025 5 H 0.000435 -0.000005 -0.000881 -0.000024 6 C -0.014729 0.000584 0.001020 -0.005346 7 H 0.000364 -0.000039 -0.000025 0.000393 8 H -0.002826 0.000389 -0.000024 -0.000880 9 C 0.540571 -0.054063 0.000383 0.360401 10 H -0.035888 0.004928 -0.000074 -0.042811 11 C 0.518079 -0.040073 -0.028064 0.005962 12 H -0.040073 -0.006859 -0.006763 -0.000162 13 C 4.867112 0.369774 0.005962 -0.028064 14 H 0.369774 0.613009 -0.000162 -0.006763 15 H 0.005962 -0.000162 0.593358 -0.000009 16 H -0.028064 -0.006763 -0.000009 0.593355 Mulliken atomic charges: 1 1 C -0.288999 2 H 0.139993 3 C -0.266608 4 H 0.129499 5 H 0.137041 6 C -0.266610 7 H 0.129499 8 H 0.137049 9 C -0.288995 10 H 0.139986 11 C -0.087084 12 H 0.113512 13 C -0.087097 14 H 0.113512 15 H 0.122656 16 H 0.122647 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.026350 2 H 0.000000 3 C -0.000068 4 H 0.000000 5 H 0.000000 6 C -0.000062 7 H 0.000000 8 H 0.000000 9 C -0.026362 10 H 0.000000 11 C 0.026428 12 H 0.000000 13 C 0.026415 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 615.4105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4506 Y= 0.0000 Z= 0.0163 Tot= 0.4509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8019 YY= -35.7600 ZZ= -36.9093 XY= -0.0020 XZ= -2.5972 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9782 YY= 2.0637 ZZ= 0.9145 XY= -0.0020 XZ= -2.5972 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1307 YYY= -0.0016 ZZZ= 0.2182 XYY= -1.1818 XXY= 0.0004 XXZ= -1.9840 XZZ= -1.1245 YZZ= 0.0005 YYZ= -1.0831 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.4879 YYYY= -315.7295 ZZZZ= -103.2209 XXXY= -0.0125 XXXZ= -17.1129 YYYX= -0.0096 YYYZ= -0.0043 ZZZX= -2.8368 ZZZY= -0.0004 XXYY= -122.5671 XXZZ= -83.0124 YYZZ= -72.2718 XXYZ= -0.0024 YYXZ= -4.2419 ZZXY= 0.0008 N-N= 2.238400710207D+02 E-N=-9.905452524872D+02 KE= 2.330413218545D+02 1|1|UNPC-UNK|FTS|RB3LYP|6-31G|C6H10|PCUSER|23-Mar-2011|0||# opt=(ts,mo dredundant,noeigen) freq b3lyp/6-31g geom=connectivity||envcrappo2||0, 1|C,-0.4390050608,-1.4390733948,0.5032318552|H,-0.095833769,-1.0710639 964,1.4636506595|C,1.5582031961,-0.6984656981,-0.2628921262|H,2.080057 6338,-1.2430798926,0.5189336386|H,1.4288995941,-1.2418619016,-1.191951 336|C,1.5601525018,0.6942870982,-0.2628526617|H,2.0832711097,1.2374841 152,0.519102929|H,1.4321094944,1.2381787512,-1.1917883245|C,-0.4353516 976,1.4402833774,0.5033353687|H,-0.0927935942,1.071200438,1.4635462365 |C,-1.3361158434,-0.7023169613,-0.2589866469|H,-1.9111211345,-1.212707 7715,-1.029419118|C,-1.3343355819,0.7058595704,-0.2588927275|H,-1.9081 922492,1.2178046857,-1.0291537652|H,-0.3840507999,-2.5183551099,0.3891 293213|H,-0.3777749393,2.5194428102,0.3894080772||Version=IA32W-G03Rev E.01|State=1-A|HF=-234.4945603|RMSD=9.964e-009|RMSF=2.514e-005|Thermal =0.|Dipole=0.1773938,-0.0002855,0.0024855|PG=C01 [X(C6H10)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 4 minutes 38.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 13:00:31 2011. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G 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=1,6=6,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ---------- envcrappo2 ---------- Redundant internal coordinates taken from checkpoint file: D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Diels Alder Repeat\envcrappo2.chk Charge = 0 Multiplicity = 1 C,0,-0.4390050608,-1.4390733948,0.5032318552 H,0,-0.095833769,-1.0710639964,1.4636506595 C,0,1.5582031961,-0.6984656981,-0.2628921262 H,0,2.0800576338,-1.2430798926,0.5189336386 H,0,1.4288995941,-1.2418619016,-1.191951336 C,0,1.5601525018,0.6942870982,-0.2628526617 H,0,2.0832711097,1.2374841152,0.519102929 H,0,1.4321094944,1.2381787512,-1.1917883245 C,0,-0.4353516976,1.4402833774,0.5033353687 H,0,-0.0927935942,1.071200438,1.4635462365 C,0,-1.3361158434,-0.7023169613,-0.2589866469 H,0,-1.9111211345,-1.2127077715,-1.029419118 C,0,-1.3343355819,0.7058595704,-0.2588927275 H,0,-1.9081922492,1.2178046857,-1.0291537652 H,0,-0.3840507999,-2.5183551099,0.3891293213 H,0,-0.3777749393,2.5194428102,0.3894080772 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.2637 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0867 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0864 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.084 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.3928 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0864 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.084 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.264 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3887 calculate D2E/DX2 analytically ! ! R13 R(9,16) 1.0867 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0884 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.4082 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0884 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 84.8074 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.7014 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 114.4628 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.1586 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 104.1691 calculate D2E/DX2 analytically ! ! A6 A(11,1,15) 120.1287 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 90.9304 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 91.1928 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 109.1713 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 115.0105 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 120.0413 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 120.0966 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 120.0471 calculate D2E/DX2 analytically ! ! A14 A(3,6,8) 120.1018 calculate D2E/DX2 analytically ! ! A15 A(3,6,9) 109.1646 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 115.0124 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 90.9211 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 91.1788 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 84.7828 calculate D2E/DX2 analytically ! ! A20 A(6,9,13) 102.1558 calculate D2E/DX2 analytically ! ! A21 A(6,9,16) 104.1845 calculate D2E/DX2 analytically ! ! A22 A(10,9,13) 120.7029 calculate D2E/DX2 analytically ! ! A23 A(10,9,16) 114.4663 calculate D2E/DX2 analytically ! ! A24 A(13,9,16) 120.1287 calculate D2E/DX2 analytically ! ! A25 A(1,11,12) 118.7503 calculate D2E/DX2 analytically ! ! A26 A(1,11,13) 121.983 calculate D2E/DX2 analytically ! ! A27 A(12,11,13) 118.0106 calculate D2E/DX2 analytically ! ! A28 A(9,13,11) 121.9855 calculate D2E/DX2 analytically ! ! A29 A(9,13,14) 118.7494 calculate D2E/DX2 analytically ! ! A30 A(11,13,14) 118.0105 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 51.6458 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 166.687 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -70.748 calculate D2E/DX2 analytically ! ! D4 D(11,1,3,4) 171.9674 calculate D2E/DX2 analytically ! ! D5 D(11,1,3,5) -72.9914 calculate D2E/DX2 analytically ! ! D6 D(11,1,3,6) 49.5736 calculate D2E/DX2 analytically ! ! D7 D(15,1,3,4) -62.3025 calculate D2E/DX2 analytically ! ! D8 D(15,1,3,5) 52.7387 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,6) 175.3037 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -159.8663 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) 33.1953 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,12) 108.9728 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,13) -57.9656 calculate D2E/DX2 analytically ! ! D14 D(15,1,11,12) -5.5184 calculate D2E/DX2 analytically ! ! D15 D(15,1,11,13) -172.4568 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,7) 102.7468 calculate D2E/DX2 analytically ! ! D17 D(1,3,6,8) -103.1031 calculate D2E/DX2 analytically ! ! D18 D(1,3,6,9) -0.0031 calculate D2E/DX2 analytically ! ! D19 D(4,3,6,7) -0.0164 calculate D2E/DX2 analytically ! ! D20 D(4,3,6,8) 154.1336 calculate D2E/DX2 analytically ! ! D21 D(4,3,6,9) -102.7664 calculate D2E/DX2 analytically ! ! D22 D(5,3,6,7) -154.1334 calculate D2E/DX2 analytically ! ! D23 D(5,3,6,8) 0.0166 calculate D2E/DX2 analytically ! ! D24 D(5,3,6,9) 103.1167 calculate D2E/DX2 analytically ! ! D25 D(3,6,9,10) 70.7526 calculate D2E/DX2 analytically ! ! D26 D(3,6,9,13) -49.5655 calculate D2E/DX2 analytically ! ! D27 D(3,6,9,16) -175.3011 calculate D2E/DX2 analytically ! ! D28 D(7,6,9,10) -51.6419 calculate D2E/DX2 analytically ! ! D29 D(7,6,9,13) -171.96 calculate D2E/DX2 analytically ! ! D30 D(7,6,9,16) 62.3044 calculate D2E/DX2 analytically ! ! D31 D(8,6,9,10) -166.6843 calculate D2E/DX2 analytically ! ! D32 D(8,6,9,13) 72.9975 calculate D2E/DX2 analytically ! ! D33 D(8,6,9,16) -52.738 calculate D2E/DX2 analytically ! ! D34 D(6,9,13,11) 57.954 calculate D2E/DX2 analytically ! ! D35 D(6,9,13,14) -108.9914 calculate D2E/DX2 analytically ! ! D36 D(10,9,13,11) -33.1764 calculate D2E/DX2 analytically ! ! D37 D(10,9,13,14) 159.8781 calculate D2E/DX2 analytically ! ! D38 D(16,9,13,11) 172.4624 calculate D2E/DX2 analytically ! ! D39 D(16,9,13,14) 5.5169 calculate D2E/DX2 analytically ! ! D40 D(1,11,13,9) 0.0037 calculate D2E/DX2 analytically ! ! D41 D(1,11,13,14) 167.0414 calculate D2E/DX2 analytically ! ! D42 D(12,11,13,9) -167.0271 calculate D2E/DX2 analytically ! ! D43 D(12,11,13,14) 0.0106 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 -0.439005 -1.439073 0.503232 2 1 0 -0.095834 -1.071064 1.463651 3 6 0 1.558203 -0.698466 -0.262892 4 1 0 2.080058 -1.243080 0.518934 5 1 0 1.428900 -1.241862 -1.191951 6 6 0 1.560153 0.694287 -0.262853 7 1 0 2.083271 1.237484 0.519103 8 1 0 1.432109 1.238179 -1.191788 9 6 0 -0.435352 1.440283 0.503335 10 1 0 -0.092794 1.071200 1.463546 11 6 0 -1.336116 -0.702317 -0.258987 12 1 0 -1.911121 -1.212708 -1.029419 13 6 0 -1.334336 0.705860 -0.258893 14 1 0 -1.908192 1.217805 -1.029154 15 1 0 -0.384051 -2.518355 0.389129 16 1 0 -0.377775 2.519443 0.389408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084252 0.000000 3 C 2.263689 2.419838 0.000000 4 H 2.526725 2.378357 1.086365 0.000000 5 H 2.530140 3.066954 1.084043 1.830611 0.000000 6 C 3.022374 2.973141 1.392754 2.152878 2.151540 7 H 3.677783 3.312109 2.152932 2.480566 3.082704 8 H 3.679924 3.836479 2.151590 3.082702 2.480043 9 C 2.879359 2.710045 3.022518 3.678038 3.680127 10 H 2.709897 2.142267 2.972894 3.312019 3.836336 11 C 1.388739 2.154473 2.894324 3.545113 2.967632 12 H 2.137144 3.087188 3.590017 4.281101 3.344100 13 C 2.446056 2.767399 3.215420 4.007675 3.507091 14 H 3.400841 3.838963 4.034247 4.935450 4.148812 15 H 1.086687 1.825463 2.740343 2.777590 2.723241 16 H 3.960626 3.758354 3.811619 4.496031 4.462307 6 7 8 9 10 6 C 0.000000 7 H 1.086357 0.000000 8 H 1.084036 1.830618 0.000000 9 C 2.263977 2.526824 2.530158 0.000000 10 H 2.419659 2.377999 3.066596 1.084239 0.000000 11 C 3.215414 4.007550 3.506952 2.446068 2.767369 12 H 4.034104 4.935234 4.148542 3.400823 3.838936 13 C 2.894514 3.545129 2.967638 1.388720 2.154460 14 H 3.590363 4.281269 3.344321 2.137119 3.087186 15 H 3.811309 4.495653 4.461982 3.960618 3.758206 16 H 2.740839 2.777946 2.723509 1.086683 1.825484 11 12 13 14 15 11 C 0.000000 12 H 1.088437 0.000000 13 C 1.408178 2.146461 0.000000 14 H 2.146461 2.430514 1.088440 0.000000 15 H 2.150460 2.459459 3.423234 4.277081 0.000000 16 H 3.423240 4.277051 2.150439 2.459422 5.037802 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 0.441129 1.439748 0.491905 2 1 0 0.119969 1.071143 1.459679 3 6 0 -1.571422 0.695986 -0.229720 4 1 0 -2.076646 1.239726 0.563553 5 1 0 -1.463660 1.239635 -1.161377 6 6 0 -1.571145 -0.696768 -0.229757 7 1 0 -2.075892 -1.240840 0.563582 8 1 0 -1.462903 -1.240408 -1.161355 9 6 0 0.442079 -1.439610 0.491843 10 1 0 0.120350 -1.071124 1.459459 11 6 0 1.322260 0.704466 -0.290121 12 1 0 1.879190 1.215814 -1.073094 13 6 0 1.322732 -0.703712 -0.290108 14 1 0 1.880151 -1.214700 -1.072972 15 1 0 0.381929 2.518947 0.379144 16 1 0 0.383710 -2.518855 0.379130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3245091 3.4697478 2.2570906 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8400710207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: D:\CHEMISTRY 2010 2011\Computational Lab Mod 3\Diels Alder Repeat\envcrappo2.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= 5707291. SCF Done: E(RB+HF-LYP) = -234.494560290 A.U. after 2 cycles Convg = 0.7382D-08 -V/T = 2.0062 S**2 = 0.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 10 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.56D-15 Conv= 1.00D-12. Inverted reduced A of dimension 253 with in-core refinement. Isotropic polarizability for W= 0.000000 68.23 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 -- -10.18214 -10.18209 -10.17805 -10.17757 -10.17270 Alpha occ. eigenvalues -- -10.17229 -0.80345 -0.74208 -0.71359 -0.61987 Alpha occ. eigenvalues -- -0.57823 -0.51687 -0.48786 -0.46087 -0.42459 Alpha occ. eigenvalues -- -0.40426 -0.40193 -0.36240 -0.35205 -0.33809 Alpha occ. eigenvalues -- -0.33570 -0.22130 -0.21905 Alpha virt. eigenvalues -- -0.00723 0.02017 0.09540 0.11107 0.12472 Alpha virt. eigenvalues -- 0.14383 0.14517 0.15160 0.17165 0.20266 Alpha virt. eigenvalues -- 0.20454 0.23871 0.24926 0.29232 0.32273 Alpha virt. eigenvalues -- 0.36655 0.43180 0.49340 0.52386 0.54309 Alpha virt. eigenvalues -- 0.56862 0.59033 0.60280 0.64161 0.64746 Alpha virt. eigenvalues -- 0.66487 0.66928 0.70152 0.71150 0.74676 Alpha virt. eigenvalues -- 0.74916 0.84463 0.86507 0.87431 0.87591 Alpha virt. eigenvalues -- 0.91071 0.92639 0.94244 0.97219 0.98072 Alpha virt. eigenvalues -- 0.98809 1.01378 1.06024 1.10699 1.16671 Alpha virt. eigenvalues -- 1.18052 1.22260 1.27123 1.34226 1.56499 Alpha virt. eigenvalues -- 1.90556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.072120 0.377139 0.095204 -0.009139 -0.007449 -0.015373 2 H 0.377139 0.581090 -0.014133 -0.003006 0.000911 -0.006546 3 C 0.095204 -0.014133 5.036669 0.377450 0.383625 0.528138 4 H -0.009139 -0.003006 0.377450 0.588216 -0.041929 -0.040076 5 H -0.007449 0.000911 0.383625 -0.041929 0.569369 -0.035848 6 C -0.015373 -0.006546 0.528138 -0.040076 -0.035848 5.036688 7 H 0.000918 0.000449 -0.040076 -0.008201 0.004613 0.377456 8 H 0.000608 -0.000007 -0.035846 0.004613 -0.008019 0.383624 9 C -0.024459 0.004511 -0.015363 0.000917 0.000607 0.095177 10 H 0.004516 0.005444 -0.006545 0.000449 -0.000007 -0.014127 11 C 0.540549 -0.035886 -0.014750 0.000365 -0.002828 -0.023974 12 H -0.054062 0.004928 0.000584 -0.000039 0.000389 -0.000056 13 C -0.058130 -0.012041 -0.023960 0.000510 0.000435 -0.014729 14 H 0.005778 0.000042 -0.000056 0.000005 -0.000005 0.000584 15 H 0.360398 -0.042814 -0.005352 0.000392 -0.000881 0.001020 16 H 0.000382 -0.000074 0.001019 -0.000025 -0.000024 -0.005346 7 8 9 10 11 12 1 C 0.000918 0.000608 -0.024459 0.004516 0.540549 -0.054062 2 H 0.000449 -0.000007 0.004511 0.005444 -0.035886 0.004928 3 C -0.040076 -0.035846 -0.015363 -0.006545 -0.014750 0.000584 4 H -0.008201 0.004613 0.000917 0.000449 0.000365 -0.000039 5 H 0.004613 -0.008019 0.000607 -0.000007 -0.002828 0.000389 6 C 0.377456 0.383624 0.095177 -0.014127 -0.023974 -0.000056 7 H 0.588205 -0.041927 -0.009136 -0.003007 0.000510 0.000005 8 H -0.041927 0.569344 -0.007439 0.000910 0.000436 -0.000005 9 C -0.009136 -0.007439 5.072100 0.377139 -0.058129 0.005777 10 H -0.003007 0.000910 0.377139 0.581086 -0.012041 0.000042 11 C 0.000510 0.000436 -0.058129 -0.012041 4.867152 0.369776 12 H 0.000005 -0.000005 0.005777 0.000042 0.369776 0.613006 13 C 0.000364 -0.002826 0.540571 -0.035888 0.518079 -0.040073 14 H -0.000039 0.000389 -0.054063 0.004928 -0.040073 -0.006859 15 H -0.000025 -0.000024 0.000383 -0.000074 -0.028064 -0.006763 16 H 0.000393 -0.000880 0.360401 -0.042811 0.005962 -0.000162 13 14 15 16 1 C -0.058130 0.005778 0.360398 0.000382 2 H -0.012041 0.000042 -0.042814 -0.000074 3 C -0.023960 -0.000056 -0.005352 0.001019 4 H 0.000510 0.000005 0.000392 -0.000025 5 H 0.000435 -0.000005 -0.000881 -0.000024 6 C -0.014729 0.000584 0.001020 -0.005346 7 H 0.000364 -0.000039 -0.000025 0.000393 8 H -0.002826 0.000389 -0.000024 -0.000880 9 C 0.540571 -0.054063 0.000383 0.360401 10 H -0.035888 0.004928 -0.000074 -0.042811 11 C 0.518079 -0.040073 -0.028064 0.005962 12 H -0.040073 -0.006859 -0.006763 -0.000162 13 C 4.867112 0.369774 0.005962 -0.028064 14 H 0.369774 0.613008 -0.000162 -0.006763 15 H 0.005962 -0.000162 0.593358 -0.000009 16 H -0.028064 -0.006763 -0.000009 0.593355 Mulliken atomic charges: 1 1 C -0.288999 2 H 0.139993 3 C -0.266608 4 H 0.129499 5 H 0.137040 6 C -0.266610 7 H 0.129499 8 H 0.137049 9 C -0.288995 10 H 0.139986 11 C -0.087084 12 H 0.113512 13 C -0.087098 14 H 0.113512 15 H 0.122656 16 H 0.122647 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.026350 2 H 0.000000 3 C -0.000068 4 H 0.000000 5 H 0.000000 6 C -0.000062 7 H 0.000000 8 H 0.000000 9 C -0.026362 10 H 0.000000 11 C 0.026428 12 H 0.000000 13 C 0.026414 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.060912 2 H 0.000691 3 C -0.018978 4 H 0.009131 5 H 0.000234 6 C -0.019078 7 H 0.009142 8 H 0.000273 9 C 0.060788 10 H 0.000711 11 C -0.067049 12 H 0.010040 13 C -0.066885 14 H 0.010030 15 H 0.005018 16 H 0.005021 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066620 2 H 0.000000 3 C -0.009613 4 H 0.000000 5 H 0.000000 6 C -0.009663 7 H 0.000000 8 H 0.000000 9 C 0.066520 10 H 0.000000 11 C -0.057009 12 H 0.000000 13 C -0.056856 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.4105 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4506 Y= 0.0000 Z= 0.0163 Tot= 0.4509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8019 YY= -35.7600 ZZ= -36.9093 XY= -0.0020 XZ= -2.5972 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9782 YY= 2.0637 ZZ= 0.9145 XY= -0.0020 XZ= -2.5972 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1307 YYY= -0.0016 ZZZ= 0.2182 XYY= -1.1818 XXY= 0.0004 XXZ= -1.9840 XZZ= -1.1245 YZZ= 0.0005 YYZ= -1.0831 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.4879 YYYY= -315.7295 ZZZZ= -103.2209 XXXY= -0.0125 XXXZ= -17.1129 YYYX= -0.0096 YYYZ= -0.0043 ZZZX= -2.8368 ZZZY= -0.0004 XXYY= -122.5672 XXZZ= -83.0124 YYZZ= -72.2718 XXYZ= -0.0024 YYXZ= -4.2419 ZZXY= 0.0008 N-N= 2.238400710207D+02 E-N=-9.905452506255D+02 KE= 2.330413212431D+02 Exact polarizability: 74.816 -0.003 80.285 -7.191 -0.003 49.582 Approx polarizability: 125.250 -0.002 135.684 -13.786 -0.006 70.228 Full mass-weighted force constant matrix: Low frequencies --- -534.5596 -3.2951 -0.0005 -0.0003 0.0005 12.8273 Low frequencies --- 20.0138 140.1024 205.2712 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.5172765 3.1812174 1.1127959 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 -- -534.5594 140.0531 205.2571 Red. masses -- 8.1891 2.1742 3.9784 Frc consts -- 1.3787 0.0251 0.0988 IR Inten -- 6.7568 0.8127 1.2677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 -0.12 -0.11 0.09 0.06 -0.05 -0.22 -0.12 -0.11 2 1 0.18 0.04 0.14 0.10 0.13 -0.02 0.00 -0.06 -0.01 3 6 0.38 0.11 0.12 -0.09 -0.05 0.16 0.06 0.16 0.13 4 1 -0.09 -0.05 -0.06 -0.05 -0.29 0.35 0.04 0.02 0.21 5 1 -0.12 -0.04 -0.03 -0.21 0.20 0.29 -0.09 0.29 0.18 6 6 0.38 -0.11 0.12 0.09 -0.05 -0.16 -0.06 0.16 -0.13 7 1 -0.09 0.05 -0.06 0.05 -0.29 -0.35 -0.04 0.02 -0.21 8 1 -0.12 0.04 -0.03 0.21 0.20 -0.29 0.09 0.29 -0.18 9 6 -0.36 0.12 -0.11 -0.09 0.06 0.05 0.22 -0.12 0.11 10 1 0.18 -0.04 0.14 -0.10 0.13 0.02 0.00 -0.06 0.01 11 6 -0.01 -0.07 -0.03 0.02 -0.02 -0.04 -0.10 -0.05 -0.06 12 1 0.10 0.02 0.11 0.03 -0.09 -0.08 -0.20 -0.04 -0.13 13 6 -0.01 0.07 -0.03 -0.02 -0.02 0.04 0.10 -0.05 0.06 14 1 0.10 -0.02 0.10 -0.03 -0.09 0.08 0.20 -0.04 0.13 15 1 -0.24 -0.10 -0.07 0.10 0.06 -0.13 -0.30 -0.13 -0.15 16 1 -0.24 0.10 -0.07 -0.10 0.06 0.13 0.30 -0.13 0.15 4 5 6 A A A Frequencies -- 289.0287 381.8429 415.2704 Red. masses -- 2.7026 2.5670 2.9066 Frc consts -- 0.1330 0.2205 0.2953 IR Inten -- 0.2603 0.1677 2.5008 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.16 0.02 0.22 -0.03 0.04 0.04 0.02 2 1 0.14 -0.15 0.15 0.00 0.47 0.06 0.29 0.09 0.13 3 6 0.10 0.00 -0.07 0.08 0.00 0.01 0.25 -0.10 0.07 4 1 -0.01 0.00 -0.14 0.04 -0.01 -0.02 0.31 -0.03 0.07 5 1 0.26 0.00 -0.05 0.11 -0.01 0.01 0.35 -0.08 0.10 6 6 0.10 0.00 -0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 7 1 -0.01 0.00 -0.14 0.04 0.01 -0.02 -0.31 -0.03 -0.07 8 1 0.26 0.00 -0.05 0.11 0.01 0.01 -0.35 -0.09 -0.10 9 6 0.04 0.05 0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 10 1 0.14 0.15 0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 11 6 -0.15 0.00 -0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 12 1 -0.36 0.03 -0.22 -0.16 -0.12 -0.07 -0.14 0.03 -0.16 13 6 -0.15 0.00 -0.09 -0.10 0.00 0.05 0.02 0.06 0.05 14 1 -0.36 -0.03 -0.22 -0.16 0.12 -0.07 0.14 0.03 0.16 15 1 0.03 -0.03 0.28 0.06 0.20 -0.32 -0.12 0.02 -0.07 16 1 0.04 0.03 0.28 0.06 -0.20 -0.32 0.12 0.02 0.07 7 8 9 A A A Frequencies -- 502.8731 611.5148 638.9382 Red. masses -- 2.4475 1.9770 1.0935 Frc consts -- 0.3647 0.4356 0.2630 IR Inten -- 0.4435 0.1664 1.9891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.09 -0.03 0.07 0.07 0.00 0.00 -0.02 2 1 -0.31 0.10 -0.14 -0.06 0.48 0.22 0.02 0.03 0.00 3 6 0.08 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 0.05 4 1 0.08 -0.06 0.07 -0.03 0.01 -0.02 -0.44 0.06 -0.25 5 1 0.02 0.00 0.06 0.03 0.00 0.00 0.47 -0.06 0.07 6 6 -0.08 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 0.05 7 1 -0.08 -0.06 -0.07 0.03 0.01 0.02 -0.44 -0.06 -0.25 8 1 -0.02 0.00 -0.06 -0.03 0.00 0.00 0.47 0.06 0.07 9 6 0.08 0.02 0.09 0.03 0.07 -0.07 0.00 0.00 -0.02 10 1 0.31 0.10 0.14 0.06 0.47 -0.22 0.02 -0.03 0.00 11 6 0.14 0.00 0.14 -0.10 -0.11 0.11 0.02 0.00 -0.01 12 1 0.39 0.04 0.35 -0.21 -0.02 0.08 0.05 0.01 0.01 13 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 0.02 0.00 -0.01 14 1 -0.39 0.04 -0.35 0.21 -0.02 -0.08 0.04 -0.01 0.01 15 1 0.06 0.03 -0.10 0.11 0.04 -0.33 -0.02 -0.01 -0.06 16 1 -0.06 0.03 0.10 -0.11 0.04 0.33 -0.02 0.01 -0.06 10 11 12 A A A Frequencies -- 711.4482 802.5350 839.0616 Red. masses -- 1.2035 1.4751 1.1354 Frc consts -- 0.3589 0.5598 0.4709 IR Inten -- 29.7358 0.5256 0.4909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.01 -0.04 0.02 0.00 -0.01 -0.03 2 1 0.19 0.11 0.14 0.31 0.12 0.18 -0.32 -0.15 -0.20 3 6 -0.02 0.00 -0.02 -0.04 0.02 -0.01 0.02 -0.05 0.02 4 1 0.02 0.01 0.00 -0.10 0.01 -0.05 0.33 0.13 0.09 5 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 0.33 -0.05 0.06 6 6 -0.02 0.00 -0.02 0.04 0.02 0.01 0.02 0.05 0.02 7 1 0.02 -0.01 0.00 0.10 0.01 0.05 0.33 -0.13 0.09 8 1 -0.01 0.00 -0.01 0.01 -0.01 0.03 0.33 0.05 0.06 9 6 0.00 0.04 0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.03 10 1 0.19 -0.11 0.14 -0.31 0.12 -0.18 -0.32 0.15 -0.20 11 6 0.07 0.00 0.04 0.12 0.03 0.05 -0.03 0.03 0.01 12 1 -0.36 -0.04 -0.29 -0.09 -0.01 -0.12 -0.03 0.02 0.00 13 6 0.07 0.00 0.04 -0.12 0.03 -0.05 -0.03 -0.03 0.01 14 1 -0.36 0.04 -0.29 0.09 -0.01 0.12 -0.03 -0.02 0.00 15 1 -0.33 -0.10 -0.29 -0.44 -0.10 -0.31 -0.26 -0.04 -0.05 16 1 -0.33 0.10 -0.29 0.44 -0.10 0.31 -0.26 0.04 -0.05 13 14 15 A A A Frequencies -- 877.3257 948.6304 964.7215 Red. masses -- 1.0303 1.1465 1.3730 Frc consts -- 0.4672 0.6079 0.7529 IR Inten -- 0.3939 9.5383 25.6665 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.00 -0.01 0.03 -0.08 0.03 2 1 0.07 0.03 0.04 0.30 0.06 0.13 0.07 0.26 0.17 3 6 -0.01 0.01 0.03 0.06 0.01 0.02 -0.02 -0.01 -0.01 4 1 0.13 0.43 -0.18 -0.32 -0.11 -0.13 0.15 0.04 0.06 5 1 -0.08 -0.43 -0.25 -0.35 -0.11 -0.11 0.10 0.04 0.03 6 6 -0.01 -0.01 0.03 -0.06 0.01 -0.02 -0.02 0.01 -0.01 7 1 0.13 -0.43 -0.18 0.32 -0.11 0.13 0.15 -0.04 0.06 8 1 -0.08 0.43 -0.25 0.35 -0.11 0.11 0.10 -0.04 0.03 9 6 0.00 0.00 0.00 0.04 0.00 0.01 0.03 0.08 0.03 10 1 0.07 -0.03 0.04 -0.29 0.06 -0.13 0.07 -0.26 0.17 11 6 0.00 -0.01 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.03 12 1 0.00 -0.01 0.00 -0.02 -0.03 -0.04 0.25 0.08 0.29 13 6 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.05 -0.03 14 1 0.00 0.01 0.00 0.02 -0.03 0.04 0.25 -0.08 0.29 15 1 0.07 0.01 0.02 0.28 0.04 0.16 0.03 -0.13 -0.41 16 1 0.07 -0.01 0.02 -0.28 0.04 -0.16 0.03 0.13 -0.41 16 17 18 A A A Frequencies -- 981.4638 995.0081 1023.8453 Red. masses -- 1.3312 1.0991 1.3483 Frc consts -- 0.7555 0.6411 0.8328 IR Inten -- 0.9706 0.6178 6.8377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.05 0.01 0.00 0.01 0.06 0.00 0.04 2 1 0.25 -0.09 0.07 -0.03 -0.02 -0.01 -0.12 0.00 -0.02 3 6 0.00 0.00 -0.01 0.02 0.00 -0.05 0.06 0.02 0.01 4 1 -0.01 0.00 -0.01 0.44 -0.01 0.22 -0.13 -0.07 -0.05 5 1 -0.06 -0.02 -0.03 -0.46 0.02 -0.10 -0.33 -0.06 -0.09 6 6 0.00 0.00 -0.01 -0.02 0.00 0.05 -0.06 0.02 -0.01 7 1 -0.01 0.00 -0.01 -0.44 -0.01 -0.22 0.14 -0.07 0.05 8 1 -0.06 0.02 -0.03 0.46 0.02 0.10 0.33 -0.06 0.09 9 6 0.00 -0.08 0.05 -0.01 0.00 -0.01 -0.06 0.00 -0.04 10 1 0.25 0.09 0.07 0.03 -0.02 0.01 0.12 0.00 0.02 11 6 0.01 0.06 -0.06 0.01 0.00 0.03 -0.06 -0.01 -0.06 12 1 0.30 0.07 0.15 -0.15 0.00 -0.09 0.33 0.05 0.26 13 6 0.01 -0.06 -0.06 -0.01 0.00 -0.03 0.06 -0.01 0.06 14 1 0.30 -0.07 0.15 0.15 0.00 0.09 -0.33 0.05 -0.26 15 1 -0.54 0.05 0.05 -0.01 0.00 0.01 -0.32 -0.05 -0.19 16 1 -0.54 -0.05 0.05 0.01 0.00 -0.01 0.32 -0.05 0.20 19 20 21 A A A Frequencies -- 1033.3591 1038.8223 1124.9435 Red. masses -- 1.1715 1.2045 1.6318 Frc consts -- 0.7371 0.7658 1.2167 IR Inten -- 3.3235 39.0201 1.0835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.06 0.01 -0.04 -0.07 0.02 0.06 2 1 0.40 0.11 0.20 0.42 -0.01 0.13 -0.22 0.26 0.10 3 6 -0.05 -0.01 -0.03 -0.05 0.00 -0.02 -0.01 0.01 0.00 4 1 0.25 0.06 0.10 0.28 0.09 0.12 0.09 0.04 0.03 5 1 0.06 0.04 0.02 0.31 0.13 0.10 0.06 0.04 0.02 6 6 0.05 -0.01 0.03 -0.05 0.00 -0.02 -0.01 -0.01 0.00 7 1 -0.26 0.07 -0.11 0.28 -0.09 0.12 0.09 -0.04 0.03 8 1 -0.07 0.04 -0.02 0.31 -0.13 0.10 0.06 -0.04 0.02 9 6 0.04 -0.02 0.01 -0.06 -0.01 -0.04 -0.07 -0.02 0.06 10 1 -0.41 0.11 -0.20 0.41 0.01 0.12 -0.22 -0.26 0.10 11 6 -0.03 0.01 -0.03 0.01 0.01 0.02 0.08 0.09 -0.07 12 1 0.33 0.07 0.26 0.03 -0.07 -0.02 -0.15 0.53 0.03 13 6 0.03 0.01 0.03 0.01 -0.01 0.02 0.08 -0.09 -0.07 14 1 -0.33 0.07 -0.26 0.03 0.07 -0.02 -0.15 -0.53 0.03 15 1 0.11 -0.01 -0.01 0.16 0.06 0.20 0.17 0.04 -0.02 16 1 -0.11 -0.01 0.00 0.16 -0.06 0.20 0.17 -0.04 -0.02 22 23 24 A A A Frequencies -- 1132.8527 1272.9743 1274.4906 Red. masses -- 1.5435 1.4201 1.8845 Frc consts -- 1.1671 1.3558 1.8035 IR Inten -- 0.8376 0.0319 0.2090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 2 1 0.22 -0.21 -0.03 0.04 -0.07 -0.04 -0.26 0.05 -0.03 3 6 0.00 0.00 0.00 -0.04 0.00 0.13 -0.02 0.18 0.00 4 1 0.02 0.01 0.01 0.14 0.46 -0.08 0.08 0.37 -0.05 5 1 0.01 0.00 0.00 -0.09 -0.45 -0.15 0.01 0.38 0.09 6 6 0.00 0.00 0.00 0.04 0.00 -0.13 -0.02 -0.18 0.00 7 1 -0.02 0.01 -0.01 -0.14 0.45 0.08 0.08 -0.38 -0.05 8 1 -0.01 0.00 0.00 0.09 -0.45 0.15 0.01 -0.38 0.09 9 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 10 1 -0.22 -0.21 0.03 -0.04 -0.07 0.04 -0.25 -0.05 -0.03 11 6 -0.01 -0.08 0.04 -0.01 0.00 0.02 0.03 -0.05 -0.03 12 1 0.12 -0.32 -0.02 -0.05 0.09 0.05 0.08 -0.24 -0.13 13 6 0.01 -0.08 -0.04 0.01 0.00 -0.02 0.03 0.05 -0.03 14 1 -0.12 -0.32 0.02 0.05 0.09 -0.05 0.08 0.24 -0.13 15 1 -0.38 0.13 0.32 -0.01 0.00 -0.01 -0.09 0.01 0.00 16 1 0.38 0.13 -0.32 0.01 0.00 0.01 -0.09 -0.01 0.00 25 26 27 A A A Frequencies -- 1299.2551 1343.7739 1480.1124 Red. masses -- 1.5242 1.4665 1.2201 Frc consts -- 1.5159 1.5602 1.5749 IR Inten -- 0.2831 0.9865 1.8604 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.09 0.06 0.00 -0.07 -0.01 0.00 0.02 2 1 0.26 -0.28 -0.14 0.20 -0.22 -0.11 0.10 -0.36 -0.10 3 6 0.01 0.00 -0.02 0.01 0.08 0.00 0.00 0.00 0.00 4 1 -0.08 -0.12 0.00 -0.05 0.17 -0.07 -0.01 0.00 0.00 5 1 0.02 0.09 0.03 -0.07 0.17 0.03 -0.01 0.01 0.00 6 6 -0.01 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 0.00 7 1 0.08 -0.12 0.00 -0.05 -0.17 -0.07 0.01 0.00 0.00 8 1 -0.02 0.09 -0.03 -0.07 -0.17 0.03 0.01 0.01 0.00 9 6 -0.07 0.00 0.09 0.06 0.00 -0.07 0.01 0.00 -0.02 10 1 -0.26 -0.28 0.14 0.20 0.22 -0.11 -0.10 -0.36 0.10 11 6 -0.06 -0.01 0.08 -0.05 0.02 0.06 -0.05 0.06 0.05 12 1 -0.23 0.41 0.24 -0.23 0.45 0.23 0.12 -0.35 -0.09 13 6 0.06 -0.01 -0.08 -0.05 -0.02 0.06 0.05 0.06 -0.05 14 1 0.23 0.41 -0.24 -0.23 -0.45 0.23 -0.12 -0.35 0.09 15 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.07 0.20 -0.05 -0.39 16 1 0.05 -0.01 0.04 -0.03 0.02 -0.07 -0.20 -0.05 0.39 28 29 30 A A A Frequencies -- 1515.5481 1530.4925 1570.6385 Red. masses -- 1.1085 1.6553 1.3453 Frc consts -- 1.5001 2.2845 1.9553 IR Inten -- 2.0892 6.9785 2.5276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.02 0.04 0.04 2 1 0.01 0.00 0.00 0.08 -0.28 -0.04 0.03 -0.31 -0.08 3 6 0.01 -0.07 0.00 0.02 -0.02 0.01 -0.02 0.10 -0.01 4 1 -0.01 0.39 -0.30 -0.03 0.13 -0.12 0.02 -0.27 0.27 5 1 -0.19 0.40 0.24 -0.10 0.13 0.08 0.18 -0.28 -0.20 6 6 -0.01 -0.07 0.00 0.02 0.02 0.01 -0.02 -0.10 -0.01 7 1 0.01 0.39 0.30 -0.03 -0.13 -0.12 0.02 0.27 0.27 8 1 0.19 0.40 -0.24 -0.10 -0.13 0.08 0.18 0.28 -0.20 9 6 0.00 0.00 0.00 -0.03 0.01 0.03 -0.02 -0.04 0.04 10 1 -0.01 0.00 0.00 0.08 0.28 -0.04 0.03 0.31 -0.08 11 6 0.00 0.00 0.00 -0.02 0.16 0.01 0.02 -0.03 -0.01 12 1 0.00 0.01 0.00 0.15 -0.22 -0.13 -0.02 0.03 0.00 13 6 0.00 0.00 0.00 -0.02 -0.16 0.01 0.02 0.03 -0.01 14 1 0.00 0.01 0.00 0.15 0.22 -0.13 -0.02 -0.03 0.00 15 1 0.00 0.00 0.00 0.27 -0.05 -0.40 0.11 0.01 -0.26 16 1 0.00 0.00 0.00 0.27 0.05 -0.40 0.11 -0.01 -0.26 31 32 33 A A A Frequencies -- 1611.8228 1613.5980 3156.7670 Red. masses -- 2.4159 2.2123 1.0728 Frc consts -- 3.6980 3.3938 6.2988 IR Inten -- 1.9957 0.4557 4.2147 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.09 -0.06 0.09 -0.09 -0.09 0.01 -0.02 -0.01 2 1 -0.06 0.39 0.08 -0.06 0.38 0.04 -0.05 -0.06 0.13 3 6 0.00 0.13 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 1 -0.04 -0.20 0.21 -0.01 0.00 -0.01 0.10 -0.10 -0.16 5 1 0.10 -0.21 -0.19 -0.01 0.00 0.00 -0.02 -0.07 0.13 6 6 0.00 -0.13 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 1 -0.04 0.20 0.21 0.02 0.00 0.01 -0.10 -0.10 0.16 8 1 0.10 0.21 -0.19 0.01 0.00 0.00 0.02 -0.07 -0.13 9 6 0.06 0.09 -0.06 -0.09 -0.09 0.09 -0.01 -0.02 0.01 10 1 -0.06 -0.39 0.08 0.06 0.39 -0.04 0.05 -0.06 -0.13 11 6 -0.06 0.17 0.04 -0.10 0.09 0.10 0.02 0.02 -0.03 12 1 0.10 -0.15 -0.05 0.09 -0.37 -0.05 -0.30 -0.27 0.41 13 6 -0.06 -0.17 0.04 0.10 0.10 -0.10 -0.02 0.02 0.03 14 1 0.10 0.14 -0.05 -0.09 -0.37 0.05 0.30 -0.27 -0.41 15 1 -0.08 -0.06 0.24 -0.16 -0.07 0.33 -0.02 0.27 -0.03 16 1 -0.08 0.06 0.23 0.16 -0.07 -0.34 0.02 0.27 0.03 34 35 36 A A A Frequencies -- 3159.6461 3163.4274 3170.4953 Red. masses -- 1.0576 1.0597 1.0650 Frc consts -- 6.2210 6.2481 6.3077 IR Inten -- 2.8159 18.8986 27.7717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 -0.03 -0.03 -0.02 0.03 0.03 2 1 -0.02 -0.02 0.06 -0.12 -0.15 0.35 0.13 0.16 -0.37 3 6 -0.02 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 4 1 0.23 -0.25 -0.39 0.04 -0.05 -0.07 0.06 -0.06 -0.10 5 1 -0.05 -0.18 0.32 -0.01 -0.03 0.06 -0.01 -0.05 0.10 6 6 0.02 0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.23 -0.25 0.39 0.05 0.05 -0.08 -0.06 -0.06 0.09 8 1 0.05 -0.18 -0.32 -0.01 0.03 0.06 0.01 -0.05 -0.09 9 6 0.00 0.00 0.01 0.01 0.03 -0.03 0.02 0.03 -0.03 10 1 0.02 -0.02 -0.05 -0.12 0.15 0.35 -0.13 0.16 0.37 11 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.01 0.01 -0.02 12 1 0.15 0.14 -0.21 -0.13 -0.12 0.18 -0.13 -0.12 0.18 13 6 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 0.02 14 1 -0.15 0.14 0.21 -0.13 0.12 0.19 0.13 -0.11 -0.18 15 1 0.00 0.00 0.00 -0.03 0.50 -0.06 0.03 -0.47 0.06 16 1 0.00 0.00 0.00 -0.03 -0.50 -0.06 -0.03 -0.47 -0.06 37 38 39 A A A Frequencies -- 3174.3842 3183.7360 3242.2716 Red. masses -- 1.0651 1.0913 1.1122 Frc consts -- 6.3237 6.5171 6.8885 IR Inten -- 10.6455 18.0128 1.4793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.00 -0.02 0.01 2 1 -0.01 -0.02 0.04 -0.08 -0.09 0.22 0.06 0.06 -0.16 3 6 0.02 -0.05 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 4 1 -0.25 0.27 0.41 -0.02 0.02 0.03 -0.17 0.19 0.27 5 1 0.05 0.20 -0.36 0.00 0.02 -0.03 -0.06 -0.28 0.47 6 6 0.02 0.05 0.00 0.00 0.00 0.00 -0.02 0.01 0.06 7 1 -0.25 -0.27 0.41 -0.02 -0.02 0.03 0.17 0.19 -0.27 8 1 0.05 -0.20 -0.37 0.00 -0.02 -0.03 0.06 -0.28 -0.46 9 6 0.00 0.01 0.00 0.01 0.01 -0.02 0.00 -0.02 -0.01 10 1 -0.01 0.02 0.04 -0.08 0.09 0.22 -0.06 0.06 0.15 11 6 0.00 0.00 -0.01 -0.03 -0.03 0.04 0.00 0.00 0.00 12 1 -0.05 -0.04 0.07 0.33 0.30 -0.46 0.02 0.01 -0.02 13 6 0.00 0.00 -0.01 -0.03 0.03 0.04 0.00 0.00 0.00 14 1 -0.05 0.04 0.07 0.33 -0.30 -0.46 -0.02 0.01 0.02 15 1 0.00 0.09 -0.01 -0.01 0.14 -0.02 -0.01 0.16 -0.02 16 1 0.00 -0.09 -0.01 -0.01 -0.14 -0.02 0.01 0.16 0.02 40 41 42 A A A Frequencies -- 3249.5651 3251.6125 3270.2108 Red. masses -- 1.1140 1.1133 1.1158 Frc consts -- 6.9305 6.9352 7.0307 IR Inten -- 9.7199 20.4239 27.9932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 2 1 0.17 0.18 -0.47 -0.16 -0.17 0.44 0.02 0.02 -0.07 3 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 4 1 -0.02 0.02 0.03 -0.07 0.08 0.11 0.19 -0.22 -0.30 5 1 -0.01 -0.04 0.06 -0.02 -0.10 0.16 0.06 0.28 -0.47 6 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 7 1 -0.02 -0.03 0.03 0.07 0.08 -0.11 0.19 0.22 -0.31 8 1 -0.01 0.05 0.07 0.02 -0.09 -0.16 0.06 -0.28 -0.48 9 6 -0.01 0.05 0.04 -0.01 0.05 0.04 0.00 0.01 0.01 10 1 0.16 -0.17 -0.45 0.16 -0.18 -0.46 0.02 -0.02 -0.07 11 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.05 -0.08 -0.04 -0.03 0.05 0.01 0.00 -0.01 13 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.05 -0.05 -0.07 0.04 -0.03 -0.06 0.01 0.00 -0.01 15 1 -0.03 0.46 -0.05 0.03 -0.40 0.04 0.00 0.05 0.00 16 1 -0.03 -0.45 -0.04 -0.03 -0.42 -0.04 0.00 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 417.32857 520.13614 799.58742 X 0.99976 -0.00008 -0.02173 Y 0.00008 1.00000 -0.00001 Z 0.02173 0.00001 0.99976 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20754 0.16652 0.10832 Rotational constants (GHZ): 4.32451 3.46975 2.25709 1 imaginary frequencies ignored. Zero-point vibrational energy 372000.4 (Joules/Mol) 88.91024 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 201.51 295.32 415.85 549.39 597.48 (Kelvin) 723.52 879.83 919.29 1023.61 1154.67 1207.22 1262.27 1364.87 1388.02 1412.11 1431.59 1473.08 1486.77 1494.63 1618.54 1629.92 1831.52 1833.71 1869.34 1933.39 2129.55 2180.53 2202.03 2259.80 2319.05 2321.60 4541.88 4546.02 4551.46 4561.63 4567.23 4580.68 4664.90 4675.39 4678.34 4705.10 Zero-point correction= 0.141687 (Hartree/Particle) Thermal correction to Energy= 0.147994 Thermal correction to Enthalpy= 0.148938 Thermal correction to Gibbs Free Energy= 0.112194 Sum of electronic and zero-point Energies= -234.352873 Sum of electronic and thermal Energies= -234.346567 Sum of electronic and thermal Enthalpies= -234.345623 Sum of electronic and thermal Free Energies= -234.382366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.867 24.279 77.334 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 91.090 18.317 11.551 Vibration 1 0.615 1.913 2.803 Vibration 2 0.640 1.832 2.085 Vibration 3 0.686 1.694 1.480 Vibration 4 0.751 1.509 1.032 Vibration 5 0.779 1.437 0.908 Vibration 6 0.858 1.244 0.651 Vibration 7 0.971 1.007 0.430 Q Log10(Q) Ln(Q) Total Bot 0.247978D-51 -51.605587 -118.826255 Total V=0 0.368126D+14 13.565996 31.236861 Vib (Bot) 0.568904D-64 -64.244961 -147.929489 Vib (Bot) 1 0.145183D+01 0.161915 0.372822 Vib (Bot) 2 0.969467D+00 -0.013467 -0.031009 Vib (Bot) 3 0.661991D+00 -0.179148 -0.412503 Vib (Bot) 4 0.472897D+00 -0.325234 -0.748878 Vib (Bot) 5 0.424355D+00 -0.372271 -0.857185 Vib (Bot) 6 0.325994D+00 -0.486791 -1.120877 Vib (Bot) 7 0.241284D+00 -0.617471 -1.421781 Vib (V=0) 0.844543D+01 0.926622 2.133626 Vib (V=0) 1 0.203551D+01 0.308674 0.710748 Vib (V=0) 2 0.159081D+01 0.201618 0.464243 Vib (V=0) 3 0.132960D+01 0.123720 0.284876 Vib (V=0) 4 0.118821D+01 0.074893 0.172447 Vib (V=0) 5 0.115580D+01 0.062884 0.144795 Vib (V=0) 6 0.109689D+01 0.040161 0.092475 Vib (V=0) 7 0.105517D+01 0.023324 0.053706 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149134D+06 5.173577 11.912601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037319 0.000030221 0.000016892 2 1 0.000028605 0.000009556 -0.000008738 3 6 0.000045381 0.000078571 0.000012429 4 1 -0.000031846 -0.000007805 -0.000002162 5 1 -0.000024859 0.000003906 0.000010757 6 6 0.000022512 -0.000070191 0.000013891 7 1 -0.000023103 0.000005329 -0.000003219 8 1 -0.000015706 -0.000006732 0.000005539 9 6 -0.000038326 -0.000037166 0.000024294 10 1 0.000021070 -0.000004740 0.000000388 11 6 0.000033827 0.000001404 -0.000006529 12 1 -0.000015395 0.000000996 0.000012531 13 6 0.000023242 -0.000002292 -0.000012736 14 1 -0.000012223 -0.000002250 0.000010805 15 1 0.000008574 0.000016550 -0.000036595 16 1 0.000015567 -0.000015357 -0.000037549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078571 RMS 0.000025149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084675 RMS 0.000017373 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 --- -0.03446 0.00173 0.00729 0.01153 0.01554 Eigenvalues --- 0.01787 0.02020 0.02387 0.02675 0.02677 Eigenvalues --- 0.03081 0.03127 0.03501 0.04634 0.05081 Eigenvalues --- 0.05161 0.05418 0.05643 0.05857 0.05923 Eigenvalues --- 0.06327 0.06769 0.07684 0.09659 0.12500 Eigenvalues --- 0.13105 0.14678 0.17633 0.35534 0.35588 Eigenvalues --- 0.36052 0.36151 0.36184 0.36216 0.36437 Eigenvalues --- 0.36648 0.36719 0.36800 0.37966 0.45914 Eigenvalues --- 0.46243 0.505191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00510 0.57863 -0.08109 -0.00089 -0.00125 R6 R7 R8 R9 R10 1 -0.00115 -0.10987 -0.00125 -0.00114 0.57850 R11 R12 R13 R14 R15 1 -0.00510 -0.08107 -0.00089 0.00103 0.08470 R16 A1 A2 A3 A4 1 0.00103 -0.11924 0.03102 0.01619 -0.03636 A5 A6 A7 A8 A9 1 -0.00870 0.02207 -0.07752 -0.08665 -0.01222 A10 A11 A12 A13 A14 1 0.00620 0.04037 0.02787 0.04033 0.02783 A15 A16 A17 A18 A19 1 -0.01217 0.00616 -0.07750 -0.08665 -0.11932 A20 A21 A22 A23 A24 1 -0.03632 -0.00861 0.03099 0.01619 0.02205 A25 A26 A27 A28 A29 1 -0.00568 0.03881 -0.02748 0.03878 -0.00568 A30 D1 D2 D3 D4 1 -0.02747 -0.01586 -0.01443 -0.02404 -0.00831 D5 D6 D7 D8 D9 1 -0.00687 -0.01648 -0.00433 -0.00289 -0.01250 D10 D11 D12 D13 D14 1 -0.15391 -0.17908 0.00210 -0.02307 0.02876 D15 D16 D17 D18 D19 1 0.00359 -0.08569 0.10339 0.00000 0.00003 D20 D21 D22 D23 D24 1 0.18911 0.08572 -0.18909 -0.00001 -0.10340 D25 D26 D27 D28 D29 1 0.02407 0.01650 0.01250 0.01590 0.00833 D30 D31 D32 D33 D34 1 0.00433 0.01445 0.00687 0.00288 0.02300 D35 D36 D37 D38 D39 1 -0.00215 0.17908 0.15393 -0.00353 -0.02868 D40 D41 D42 D43 1 0.00008 0.02769 -0.02756 0.00005 Angle between quadratic step and forces= 54.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040629 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04894 0.00000 0.00000 -0.00002 -0.00002 2.04892 R2 4.27775 -0.00002 0.00000 -0.00027 -0.00027 4.27748 R3 2.62434 -0.00004 0.00000 -0.00006 -0.00006 2.62428 R4 2.05354 -0.00001 0.00000 -0.00003 -0.00003 2.05351 R5 2.05293 -0.00001 0.00000 -0.00005 -0.00005 2.05288 R6 2.04854 -0.00001 0.00000 -0.00003 -0.00003 2.04852 R7 2.63192 -0.00008 0.00000 -0.00015 -0.00015 2.63177 R8 2.05292 -0.00001 0.00000 -0.00004 -0.00004 2.05288 R9 2.04853 -0.00001 0.00000 -0.00001 -0.00001 2.04852 R10 4.27830 -0.00002 0.00000 -0.00087 -0.00087 4.27743 R11 2.04891 0.00001 0.00000 0.00001 0.00001 2.04892 R12 2.62430 -0.00003 0.00000 -0.00002 -0.00002 2.62428 R13 2.05353 -0.00001 0.00000 -0.00003 -0.00003 2.05351 R14 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05684 R15 2.66107 -0.00005 0.00000 -0.00011 -0.00011 2.66096 R16 2.05685 0.00000 0.00000 -0.00001 -0.00001 2.05684 A1 1.48017 -0.00004 0.00000 -0.00055 -0.00055 1.47961 A2 2.10664 0.00001 0.00000 0.00020 0.00020 2.10684 A3 1.99775 0.00001 0.00000 0.00023 0.00023 1.99798 A4 1.78300 0.00004 0.00000 0.00031 0.00031 1.78331 A5 1.81809 -0.00002 0.00000 -0.00033 -0.00033 1.81777 A6 2.09664 -0.00002 0.00000 -0.00018 -0.00018 2.09646 A7 1.58703 -0.00001 0.00000 -0.00036 -0.00036 1.58668 A8 1.59162 -0.00001 0.00000 -0.00029 -0.00029 1.59132 A9 1.90540 -0.00001 0.00000 -0.00005 -0.00005 1.90535 A10 2.00731 0.00000 0.00000 0.00003 0.00003 2.00735 A11 2.09512 0.00001 0.00000 0.00029 0.00029 2.09541 A12 2.09608 0.00000 0.00000 -0.00003 -0.00003 2.09605 A13 2.09522 0.00001 0.00000 0.00019 0.00019 2.09541 A14 2.09617 0.00000 0.00000 -0.00012 -0.00012 2.09605 A15 1.90528 -0.00001 0.00000 0.00008 0.00008 1.90536 A16 2.00735 0.00000 0.00000 0.00000 0.00000 2.00734 A17 1.58687 -0.00001 0.00000 -0.00021 -0.00021 1.58667 A18 1.59137 0.00000 0.00000 -0.00003 -0.00003 1.59134 A19 1.47974 -0.00003 0.00000 -0.00011 -0.00011 1.47963 A20 1.78295 0.00003 0.00000 0.00036 0.00036 1.78332 A21 1.81836 -0.00002 0.00000 -0.00060 -0.00060 1.81776 A22 2.10666 0.00001 0.00000 0.00017 0.00017 2.10683 A23 1.99781 0.00001 0.00000 0.00017 0.00017 1.99798 A24 2.09664 -0.00002 0.00000 -0.00018 -0.00018 2.09646 A25 2.07258 0.00001 0.00000 0.00005 0.00005 2.07263 A26 2.12901 -0.00002 0.00000 -0.00004 -0.00004 2.12897 A27 2.05967 0.00000 0.00000 0.00006 0.00006 2.05973 A28 2.12905 -0.00002 0.00000 -0.00009 -0.00009 2.12896 A29 2.07257 0.00001 0.00000 0.00006 0.00006 2.07263 A30 2.05967 0.00000 0.00000 0.00006 0.00006 2.05973 D1 0.90139 0.00000 0.00000 -0.00019 -0.00019 0.90120 D2 2.90924 0.00000 0.00000 -0.00018 -0.00018 2.90906 D3 -1.23478 -0.00001 0.00000 -0.00034 -0.00034 -1.23513 D4 3.00140 0.00001 0.00000 -0.00009 -0.00009 3.00131 D5 -1.27394 0.00001 0.00000 -0.00008 -0.00008 -1.27402 D6 0.86522 0.00000 0.00000 -0.00024 -0.00024 0.86498 D7 -1.08738 0.00000 0.00000 -0.00029 -0.00029 -1.08768 D8 0.92046 0.00000 0.00000 -0.00028 -0.00028 0.92019 D9 3.05963 -0.00001 0.00000 -0.00045 -0.00045 3.05918 D10 -2.79019 -0.00001 0.00000 0.00030 0.00030 -2.78989 D11 0.57937 -0.00001 0.00000 -0.00005 -0.00005 0.57932 D12 1.90193 0.00001 0.00000 0.00073 0.00073 1.90266 D13 -1.01169 0.00001 0.00000 0.00037 0.00037 -1.01132 D14 -0.09631 0.00002 0.00000 0.00100 0.00100 -0.09531 D15 -3.00994 0.00002 0.00000 0.00065 0.00065 -3.00929 D16 1.79327 -0.00001 0.00000 -0.00003 -0.00003 1.79324 D17 -1.79949 0.00001 0.00000 0.00013 0.00013 -1.79936 D18 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D19 -0.00029 0.00000 0.00000 0.00031 0.00031 0.00002 D20 2.69014 0.00002 0.00000 0.00047 0.00047 2.69061 D21 -1.79361 0.00001 0.00000 0.00042 0.00042 -1.79319 D22 -2.69014 -0.00002 0.00000 -0.00045 -0.00045 -2.69058 D23 0.00029 0.00000 0.00000 -0.00028 -0.00028 0.00001 D24 1.79973 -0.00001 0.00000 -0.00033 -0.00033 1.79939 D25 1.23487 0.00001 0.00000 0.00021 0.00021 1.23508 D26 -0.86508 0.00000 0.00000 0.00005 0.00005 -0.86503 D27 -3.05958 0.00001 0.00000 0.00035 0.00035 -3.05923 D28 -0.90132 0.00000 0.00000 0.00007 0.00007 -0.90125 D29 -3.00127 -0.00001 0.00000 -0.00009 -0.00009 -3.00135 D30 1.08742 0.00000 0.00000 0.00021 0.00021 1.08763 D31 -2.90919 0.00000 0.00000 0.00008 0.00008 -2.90911 D32 1.27405 -0.00001 0.00000 -0.00008 -0.00008 1.27397 D33 -0.92045 0.00000 0.00000 0.00022 0.00022 -0.92023 D34 1.01149 -0.00001 0.00000 -0.00017 -0.00017 1.01132 D35 -1.90226 -0.00001 0.00000 -0.00039 -0.00039 -1.90265 D36 -0.57904 0.00000 0.00000 -0.00029 -0.00029 -0.57933 D37 2.79040 0.00000 0.00000 -0.00052 -0.00052 2.78988 D38 3.01004 -0.00002 0.00000 -0.00074 -0.00074 3.00930 D39 0.09629 -0.00002 0.00000 -0.00097 -0.00097 0.09532 D40 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D41 2.91542 0.00000 0.00000 0.00017 0.00017 2.91559 D42 -2.91517 -0.00001 0.00000 -0.00040 -0.00040 -2.91558 D43 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001475 0.001800 YES RMS Displacement 0.000406 0.001200 YES Predicted change in Energy=-1.417484D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0843 -DE/DX = 0.0 ! ! R2 R(1,3) 2.2637 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3887 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0867 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,5) 1.084 -DE/DX = 0.0 ! ! R7 R(3,6) 1.3928 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0864 -DE/DX = 0.0 ! ! R9 R(6,8) 1.084 -DE/DX = 0.0 ! ! R10 R(6,9) 2.264 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0842 -DE/DX = 0.0 ! ! R12 R(9,13) 1.3887 -DE/DX = 0.0 ! ! R13 R(9,16) 1.0867 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0884 -DE/DX = 0.0 ! ! R15 R(11,13) 1.4082 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 84.8074 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.7014 -DE/DX = 0.0 ! ! A3 A(2,1,15) 114.4628 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.1586 -DE/DX = 0.0 ! ! A5 A(3,1,15) 104.1691 -DE/DX = 0.0 ! ! A6 A(11,1,15) 120.1287 -DE/DX = 0.0 ! ! A7 A(1,3,4) 90.9304 -DE/DX = 0.0 ! ! A8 A(1,3,5) 91.1928 -DE/DX = 0.0 ! ! A9 A(1,3,6) 109.1713 -DE/DX = 0.0 ! ! A10 A(4,3,5) 115.0105 -DE/DX = 0.0 ! ! A11 A(4,3,6) 120.0413 -DE/DX = 0.0 ! ! A12 A(5,3,6) 120.0966 -DE/DX = 0.0 ! ! A13 A(3,6,7) 120.0471 -DE/DX = 0.0 ! ! A14 A(3,6,8) 120.1018 -DE/DX = 0.0 ! ! A15 A(3,6,9) 109.1646 -DE/DX = 0.0 ! ! A16 A(7,6,8) 115.0124 -DE/DX = 0.0 ! ! A17 A(7,6,9) 90.9211 -DE/DX = 0.0 ! ! A18 A(8,6,9) 91.1788 -DE/DX = 0.0 ! ! A19 A(6,9,10) 84.7828 -DE/DX = 0.0 ! ! A20 A(6,9,13) 102.1558 -DE/DX = 0.0 ! ! A21 A(6,9,16) 104.1845 -DE/DX = 0.0 ! ! A22 A(10,9,13) 120.7029 -DE/DX = 0.0 ! ! A23 A(10,9,16) 114.4663 -DE/DX = 0.0 ! ! A24 A(13,9,16) 120.1287 -DE/DX = 0.0 ! ! A25 A(1,11,12) 118.7503 -DE/DX = 0.0 ! ! A26 A(1,11,13) 121.983 -DE/DX = 0.0 ! ! A27 A(12,11,13) 118.0106 -DE/DX = 0.0 ! ! A28 A(9,13,11) 121.9855 -DE/DX = 0.0 ! ! A29 A(9,13,14) 118.7494 -DE/DX = 0.0 ! ! A30 A(11,13,14) 118.0105 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 51.6458 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 166.687 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -70.748 -DE/DX = 0.0 ! ! D4 D(11,1,3,4) 171.9674 -DE/DX = 0.0 ! ! D5 D(11,1,3,5) -72.9914 -DE/DX = 0.0 ! ! D6 D(11,1,3,6) 49.5736 -DE/DX = 0.0 ! ! D7 D(15,1,3,4) -62.3025 -DE/DX = 0.0 ! ! D8 D(15,1,3,5) 52.7387 -DE/DX = 0.0 ! ! D9 D(15,1,3,6) 175.3037 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -159.8663 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) 33.1953 -DE/DX = 0.0 ! ! D12 D(3,1,11,12) 108.9728 -DE/DX = 0.0 ! ! D13 D(3,1,11,13) -57.9656 -DE/DX = 0.0 ! ! D14 D(15,1,11,12) -5.5184 -DE/DX = 0.0 ! ! D15 D(15,1,11,13) -172.4568 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) 102.7468 -DE/DX = 0.0 ! ! D17 D(1,3,6,8) -103.1031 -DE/DX = 0.0 ! ! D18 D(1,3,6,9) -0.0031 -DE/DX = 0.0 ! ! D19 D(4,3,6,7) -0.0164 -DE/DX = 0.0 ! ! D20 D(4,3,6,8) 154.1336 -DE/DX = 0.0 ! ! D21 D(4,3,6,9) -102.7664 -DE/DX = 0.0 ! ! D22 D(5,3,6,7) -154.1334 -DE/DX = 0.0 ! ! D23 D(5,3,6,8) 0.0166 -DE/DX = 0.0 ! ! D24 D(5,3,6,9) 103.1167 -DE/DX = 0.0 ! ! D25 D(3,6,9,10) 70.7526 -DE/DX = 0.0 ! ! D26 D(3,6,9,13) -49.5655 -DE/DX = 0.0 ! ! D27 D(3,6,9,16) -175.3011 -DE/DX = 0.0 ! ! D28 D(7,6,9,10) -51.6419 -DE/DX = 0.0 ! ! D29 D(7,6,9,13) -171.96 -DE/DX = 0.0 ! ! D30 D(7,6,9,16) 62.3044 -DE/DX = 0.0 ! ! D31 D(8,6,9,10) -166.6843 -DE/DX = 0.0 ! ! D32 D(8,6,9,13) 72.9975 -DE/DX = 0.0 ! ! D33 D(8,6,9,16) -52.738 -DE/DX = 0.0 ! ! D34 D(6,9,13,11) 57.954 -DE/DX = 0.0 ! ! D35 D(6,9,13,14) -108.9914 -DE/DX = 0.0 ! ! D36 D(10,9,13,11) -33.1764 -DE/DX = 0.0 ! ! D37 D(10,9,13,14) 159.8781 -DE/DX = 0.0 ! ! D38 D(16,9,13,11) 172.4624 -DE/DX = 0.0 ! ! D39 D(16,9,13,14) 5.5169 -DE/DX = 0.0 ! ! D40 D(1,11,13,9) 0.0037 -DE/DX = 0.0 ! ! D41 D(1,11,13,14) 167.0414 -DE/DX = 0.0 ! ! D42 D(12,11,13,9) -167.0271 -DE/DX = 0.0 ! ! 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SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 4 minutes 31.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 23 13:05:02 2011.