Entering Link 1 = C:\G09W\l1.exe PID= 3284. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 30-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\DielsAlder\CYCLOHEXENE_OPT_FREQ_AM 1_SL2010.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.38362 0.89549 0.96907 C 0.14261 0.89549 0.96907 C -0.72789 3.30362 0.96907 C -1.90136 2.32773 0.96985 H -1.75694 0.3478 1.87166 H -2.53747 2.50954 1.87335 H -1.09725 4.3078 0.97945 H 0.50069 -0.11276 0.97948 C 0.32372 3.28635 2.6702 H 1.18011 4.00777 2.68305 H -0.29024 3.47711 3.58707 C 0.84091 1.85391 2.67052 H 1.96062 1.84596 2.68444 H 0.48959 1.31507 3.58716 H 0.50069 1.39363 0.09241 H -0.13447 3.14938 0.09217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.0739 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.0 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,9) 2.4333 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.1198 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1198 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.474 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2554 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 109.5515 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 109.6761 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 109.5515 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 108.3492 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 109.552 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 110.1414 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 109.5522 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 113.473 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 109.5522 calculate D2E/DX2 analytically ! ! A13 A(7,3,16) 109.5527 calculate D2E/DX2 analytically ! ! A14 A(9,3,16) 113.8415 calculate D2E/DX2 analytically ! ! A15 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 110.2558 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 109.4724 calculate D2E/DX2 analytically ! ! A18 A(3,9,10) 113.9736 calculate D2E/DX2 analytically ! ! A19 A(3,9,11) 113.9951 calculate D2E/DX2 analytically ! ! A20 A(3,9,12) 100.7699 calculate D2E/DX2 analytically ! ! A21 A(7,9,10) 100.6109 calculate D2E/DX2 analytically ! ! A22 A(7,9,11) 100.2083 calculate D2E/DX2 analytically ! ! A23 A(7,9,12) 126.3904 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 107.4666 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 110.2564 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 110.2576 calculate D2E/DX2 analytically ! ! A27 A(2,12,9) 108.6719 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 110.0953 calculate D2E/DX2 analytically ! ! A29 A(2,12,14) 110.0929 calculate D2E/DX2 analytically ! ! A30 A(9,12,13) 110.2578 calculate D2E/DX2 analytically ! ! A31 A(9,12,14) 110.2562 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 107.4643 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 179.3775 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 60.5763 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -60.4247 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 58.1597 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -60.6416 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 178.3574 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -120.693 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 120.8001 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0547 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -59.8985 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 179.2505 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 60.9491 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -179.4393 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 59.7097 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -58.5917 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 60.7457 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,13) -60.1053 calculate D2E/DX2 analytically ! ! D19 D(15,2,12,14) -178.4067 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -179.4416 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) -58.2248 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -68.0933 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 53.1235 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,1) 60.3589 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -178.4242 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) -179.3511 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -55.4681 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 62.596 calculate D2E/DX2 analytically ! ! D29 D(16,3,9,10) 54.435 calculate D2E/DX2 analytically ! ! D30 D(16,3,9,11) 178.318 calculate D2E/DX2 analytically ! ! D31 D(16,3,9,12) -63.6179 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,2) 0.0327 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,13) 120.7835 calculate D2E/DX2 analytically ! ! D34 D(3,9,12,14) -120.7144 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,2) 0.3497 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) 121.1005 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) -120.3973 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -120.7021 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 0.0487 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 118.5509 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 120.7929 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -118.4563 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 0.0458 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383618 0.895488 0.969074 2 6 0 0.142615 0.895488 0.969074 3 6 0 -0.727891 3.303619 0.969074 4 6 0 -1.901356 2.327730 0.969855 5 1 0 -1.756942 0.347804 1.871661 6 1 0 -2.537467 2.509539 1.873352 7 1 0 -1.097247 4.307795 0.979453 8 1 0 0.500694 -0.112763 0.979478 9 6 0 0.323718 3.286354 2.670197 10 1 0 1.180111 4.007767 2.683053 11 1 0 -0.290244 3.477114 3.587067 12 6 0 0.840909 1.853912 2.670524 13 1 0 1.960619 1.845961 2.684439 14 1 0 0.489586 1.315074 3.587161 15 1 0 0.500694 1.393632 0.092414 16 1 0 -0.134466 3.149383 0.092172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.298330 7 H 3.424318 3.630592 1.070000 2.137134 4.112513 8 H 2.137127 1.070000 3.630592 3.424317 2.470837 9 C 3.394857 2.939873 2.000000 2.959912 3.688072 10 H 4.381405 3.701405 2.659703 3.905510 4.762348 11 H 3.835902 3.702168 2.659986 3.281244 3.858290 12 C 2.960072 2.073915 2.730882 3.261410 3.107309 13 H 3.876828 2.674138 3.506470 4.252852 4.089663 14 H 3.246433 2.674102 3.505844 3.686783 2.987547 15 H 2.137127 1.070000 2.434339 2.722552 3.058823 16 H 2.722017 2.434291 1.070000 2.137134 3.694300 6 7 8 9 10 6 H 0.000000 7 H 2.471237 0.000000 8 H 4.111679 4.700505 0.000000 9 C 3.069981 2.433331 3.800506 0.000000 10 H 4.089094 2.859830 4.510270 1.119826 0.000000 11 H 2.987144 2.853233 4.506919 1.119817 1.805762 12 C 3.532528 3.554956 2.615950 1.522950 2.180437 13 H 4.618547 4.279970 2.979072 2.180454 2.298391 14 H 3.677899 4.274875 2.973021 2.180431 2.923154 15 H 3.694241 3.439855 1.748173 3.202918 3.742555 16 H 3.058826 1.748180 3.439816 2.622005 3.029456 11 12 13 14 15 11 H 0.000000 12 C 2.180446 0.000000 13 H 2.922633 1.119825 0.000000 14 H 2.298380 1.119820 1.805737 0.000000 15 H 4.144765 2.640881 3.009082 3.495647 0.000000 16 H 3.513683 3.045899 3.578846 3.996133 1.867107 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.587745 0.526482 -0.343872 2 6 0 -0.567755 1.256929 0.525298 3 6 0 -0.101911 -1.260654 0.565807 4 6 0 -1.310213 -0.970781 -0.320398 5 1 0 -1.530857 0.914922 -1.392619 6 1 0 -1.111047 -1.344462 -1.357073 7 1 0 0.094356 -2.312487 0.570865 8 1 0 -0.760790 2.308978 0.496465 9 6 0 1.619868 -0.574016 -0.185195 10 1 0 2.513793 -0.792273 0.452984 11 1 0 1.845800 -0.943583 -1.217844 12 6 0 1.342552 0.923269 -0.209902 13 1 0 2.095798 1.467470 0.414978 14 1 0 1.426470 1.315911 -1.255267 15 1 0 -0.640738 0.906979 1.533816 16 1 0 -0.301562 -0.928826 1.563269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5602693 3.3197277 2.3375343 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8301564138 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.264097417035 A.U. after 13 cycles Convg = 0.9831D-08 -V/T = 1.0125 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.11D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.77D-03 Max=3.14D-02 LinEq1: Iter= 2 NonCon= 48 RMS=6.31D-04 Max=7.62D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.19D-04 Max=8.24D-04 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.18D-04 LinEq1: Iter= 5 NonCon= 15 RMS=3.17D-06 Max=2.22D-05 LinEq1: Iter= 6 NonCon= 0 RMS=5.15D-07 Max=3.12D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.30191 -1.13704 -1.05309 -0.89054 -0.80750 Alpha occ. eigenvalues -- -0.68550 -0.59452 -0.55415 -0.51262 -0.49925 Alpha occ. eigenvalues -- -0.47038 -0.44766 -0.44222 -0.44097 -0.41973 Alpha occ. eigenvalues -- -0.36858 -0.31702 Alpha virt. eigenvalues -- -0.02263 0.04228 0.08432 0.14206 0.15116 Alpha virt. eigenvalues -- 0.16029 0.16261 0.16722 0.16898 0.17171 Alpha virt. eigenvalues -- 0.17448 0.17688 0.18303 0.18676 0.18735 Alpha virt. eigenvalues -- 0.20028 0.20121 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.172216 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130804 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123785 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.176684 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.869408 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870447 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.929936 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.920746 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.173285 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.905725 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912061 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.171480 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.912890 0.000000 0.000000 0.000000 14 H 0.000000 0.918771 0.000000 0.000000 15 H 0.000000 0.000000 0.908320 0.000000 16 H 0.000000 0.000000 0.000000 0.903441 Mulliken atomic charges: 1 1 C -0.172216 2 C -0.130804 3 C -0.123785 4 C -0.176684 5 H 0.130592 6 H 0.129553 7 H 0.070064 8 H 0.079254 9 C -0.173285 10 H 0.094275 11 H 0.087939 12 C -0.171480 13 H 0.087110 14 H 0.081229 15 H 0.091680 16 H 0.096559 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041624 2 C 0.040131 3 C 0.042838 4 C -0.047131 9 C 0.008928 12 C -0.003142 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.172216 2 C -0.130804 3 C -0.123785 4 C -0.176684 5 H 0.130592 6 H 0.129553 7 H 0.070064 8 H 0.079254 9 C -0.173285 10 H 0.094275 11 H 0.087939 12 C -0.171480 13 H 0.087110 14 H 0.081229 15 H 0.091680 16 H 0.096559 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041624 2 C 0.040131 3 C 0.042838 4 C -0.047131 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.008928 10 H 0.000000 11 H 0.000000 12 C -0.003142 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7705 Y= 0.3243 Z= -0.5090 Tot= 1.8705 N-N= 1.398301564138D+02 E-N=-2.361919479768D+02 KE=-2.105483533406D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.871 -1.609 59.351 -3.247 0.023 30.452 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033450606 0.149406034 0.067114401 2 6 -0.059692006 0.002579668 0.030012682 3 6 -0.047197741 -0.016480599 0.036482021 4 6 0.119638250 -0.094917821 0.067726569 5 1 -0.014372962 -0.014284767 -0.030621065 6 1 -0.019887637 0.001906224 -0.030454907 7 1 -0.005246153 0.028055225 0.007128434 8 1 0.016340188 -0.020758389 0.014485335 9 6 -0.005654856 -0.062039017 -0.040677320 10 1 -0.014766123 -0.000402467 -0.018254784 11 1 -0.009030958 0.001475114 -0.020384528 12 6 -0.026989596 0.024121191 -0.027075715 13 1 -0.011014734 -0.008914530 -0.016828019 14 1 -0.005239935 -0.006627745 -0.019256578 15 1 0.021035739 0.017730304 -0.010429691 16 1 0.028627917 -0.000848424 -0.008966835 ------------------------------------------------------------------- Cartesian Forces: Max 0.149406034 RMS 0.040805919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113742093 RMS 0.023008316 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05059 -0.01140 0.00047 0.00825 0.01245 Eigenvalues --- 0.01470 0.01902 0.02527 0.02970 0.03019 Eigenvalues --- 0.03178 0.03501 0.03802 0.03948 0.04227 Eigenvalues --- 0.04513 0.05036 0.05309 0.05728 0.06206 Eigenvalues --- 0.06673 0.07113 0.07623 0.08444 0.09385 Eigenvalues --- 0.09855 0.15268 0.17948 0.24502 0.27200 Eigenvalues --- 0.30462 0.31093 0.31164 0.32230 0.33070 Eigenvalues --- 0.34054 0.36408 0.37562 0.38921 0.41944 Eigenvalues --- 0.42606 0.44708 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R15 R1 1 0.67594 0.57638 0.19169 -0.12365 -0.11497 R7 D20 R2 A10 D23 1 -0.11467 0.11442 0.10052 0.09213 -0.08426 RFO step: Lambda0=6.571452855D-02 Lambda=-1.37382948D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.268 Iteration 1 RMS(Cart)= 0.02670927 RMS(Int)= 0.00096591 Iteration 2 RMS(Cart)= 0.00079589 RMS(Int)= 0.00060785 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00060785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.05794 0.00000 -0.05694 -0.05700 2.82717 R2 2.87795 -0.11374 0.00000 -0.04909 -0.04865 2.82930 R3 2.11615 -0.01290 0.00000 -0.00356 -0.00356 2.11259 R4 2.02201 0.02517 0.00000 0.01276 0.01276 2.03476 R5 3.91913 -0.08348 0.00000 -0.00465 -0.00467 3.91446 R6 2.02201 0.02384 0.00000 0.01197 0.01197 2.03398 R7 2.88416 -0.05567 0.00000 -0.07544 -0.07507 2.80909 R8 2.02201 0.02640 0.00000 0.00438 0.00439 2.02639 R9 3.77945 -0.07245 0.00000 0.19817 0.19770 3.97715 R10 2.02201 0.02335 0.00000 0.00971 0.00971 2.03171 R11 2.11615 -0.01297 0.00000 -0.00378 -0.00378 2.11238 R12 4.59833 -0.00513 0.00000 0.11917 0.11938 4.71771 R13 2.11617 -0.01176 0.00000 -0.00933 -0.00933 2.10684 R14 2.11615 -0.01149 0.00000 -0.00840 -0.00840 2.10775 R15 2.87796 -0.03678 0.00000 -0.05368 -0.05412 2.82384 R16 2.11616 -0.01116 0.00000 -0.00532 -0.00532 2.11084 R17 2.11615 -0.01093 0.00000 -0.00525 -0.00525 2.11091 A1 1.91767 0.02167 0.00000 0.02756 0.02780 1.94547 A2 1.91068 0.01365 0.00000 0.01417 0.01371 1.92439 A3 1.92432 -0.00049 0.00000 0.00018 -0.00028 1.92404 A4 1.91203 0.02029 0.00000 0.02441 0.02418 1.93622 A5 1.91421 -0.03465 0.00000 -0.02250 -0.02201 1.89220 A6 1.91203 0.01766 0.00000 0.02936 0.02857 1.94060 A7 1.89105 0.00067 0.00000 -0.01255 -0.01272 1.87833 A8 1.91204 0.00005 0.00000 0.00335 0.00262 1.91467 A9 1.92233 -0.00408 0.00000 -0.02231 -0.02206 1.90027 A10 1.91205 0.00363 0.00000 0.05101 0.04948 1.96152 A11 1.98048 -0.03932 0.00000 -0.05050 -0.05042 1.93006 A12 1.91205 0.02280 0.00000 0.04110 0.03932 1.95137 A13 1.91205 -0.00469 0.00000 0.02407 0.02127 1.93332 A14 1.98691 -0.00899 0.00000 -0.02748 -0.02706 1.95985 A15 1.91766 0.02241 0.00000 0.01701 0.01779 1.93545 A16 1.92433 -0.00016 0.00000 -0.00560 -0.00639 1.91794 A17 1.91065 0.01316 0.00000 0.02839 0.02800 1.93865 A18 1.98921 -0.01199 0.00000 -0.02719 -0.02670 1.96252 A19 1.98959 -0.00712 0.00000 -0.03020 -0.03042 1.95917 A20 1.75877 0.00855 0.00000 -0.01130 -0.01156 1.74721 A21 1.75599 -0.01319 0.00000 -0.02347 -0.02325 1.73275 A22 1.74896 -0.01204 0.00000 -0.02667 -0.02647 1.72250 A23 2.20593 0.01288 0.00000 -0.01937 -0.01983 2.18610 A24 1.87565 0.00623 0.00000 0.02159 0.02032 1.89597 A25 1.92434 0.00725 0.00000 0.02989 0.02966 1.95399 A26 1.92436 -0.00246 0.00000 0.01896 0.01859 1.94295 A27 1.89668 0.00336 0.00000 0.02341 0.02303 1.91971 A28 1.92152 -0.01052 0.00000 -0.03560 -0.03601 1.88551 A29 1.92148 -0.00957 0.00000 -0.02974 -0.02967 1.89181 A30 1.92436 0.01063 0.00000 0.01732 0.01794 1.94230 A31 1.92433 0.00173 0.00000 0.01363 0.01375 1.93808 A32 1.87561 0.00424 0.00000 0.01026 0.00914 1.88474 D1 3.13073 -0.00217 0.00000 0.00293 0.00305 3.13378 D2 1.05726 0.00563 0.00000 0.01706 0.01758 1.07484 D3 -1.05461 0.02132 0.00000 0.04025 0.04105 -1.01356 D4 1.01508 -0.02396 0.00000 -0.02376 -0.02419 0.99089 D5 -1.05840 -0.01617 0.00000 -0.00962 -0.00966 -1.06806 D6 3.11292 -0.00047 0.00000 0.01356 0.01380 3.12673 D7 0.00091 0.00006 0.00000 0.01720 0.01717 0.01808 D8 -2.10649 -0.03064 0.00000 -0.02547 -0.02553 -2.13202 D9 2.10836 0.03068 0.00000 0.05269 0.05282 2.16118 D10 0.00095 -0.00002 0.00000 0.01002 0.01012 0.01108 D11 -1.04543 0.00928 0.00000 0.00029 0.00059 -1.04483 D12 3.12851 0.00056 0.00000 -0.01389 -0.01330 3.11522 D13 1.06376 0.00765 0.00000 0.01352 0.01333 1.07709 D14 -3.13181 0.00452 0.00000 -0.00864 -0.00848 -3.14029 D15 1.04213 -0.00420 0.00000 -0.02282 -0.02237 1.01976 D16 -1.02262 0.00290 0.00000 0.00459 0.00425 -1.01836 D17 1.06021 0.00647 0.00000 0.00819 0.00845 1.06866 D18 -1.04904 -0.00225 0.00000 -0.00599 -0.00544 -1.05448 D19 -3.11378 0.00484 0.00000 0.02142 0.02118 -3.09260 D20 -3.13185 -0.01016 0.00000 0.06029 0.06131 -3.07054 D21 -1.01621 0.01220 0.00000 0.08220 0.08379 -0.93242 D22 -1.18845 0.00374 0.00000 0.01692 0.01644 -1.17202 D23 0.92718 0.02610 0.00000 0.03883 0.03892 0.96610 D24 1.05346 -0.02072 0.00000 -0.02615 -0.02776 1.02570 D25 -3.11409 0.00164 0.00000 -0.00424 -0.00527 -3.11936 D26 -3.13027 -0.00425 0.00000 -0.00780 -0.00771 -3.13798 D27 -0.96810 -0.01163 0.00000 -0.02599 -0.02570 -0.99380 D28 1.09251 -0.01259 0.00000 -0.02405 -0.02394 1.06857 D29 0.95007 0.00579 0.00000 0.00239 0.00218 0.95225 D30 3.11224 -0.00159 0.00000 -0.01580 -0.01581 3.09643 D31 -1.11034 -0.00255 0.00000 -0.01387 -0.01405 -1.12439 D32 0.00057 -0.00330 0.00000 0.00752 0.00809 0.00866 D33 2.10807 -0.00760 0.00000 -0.01087 -0.01049 2.09758 D34 -2.10686 0.00529 0.00000 0.02098 0.02144 -2.08542 D35 0.00610 0.00178 0.00000 0.01159 0.01159 0.01769 D36 2.11360 -0.00253 0.00000 -0.00681 -0.00699 2.10661 D37 -2.10133 0.01037 0.00000 0.02505 0.02494 -2.07639 D38 -2.10665 0.00270 0.00000 0.03184 0.03244 -2.07421 D39 0.00085 -0.00161 0.00000 0.01344 0.01386 0.01471 D40 2.06910 0.01128 0.00000 0.04530 0.04579 2.11489 D41 2.10823 -0.00796 0.00000 -0.02509 -0.02527 2.08296 D42 -2.06745 -0.01226 0.00000 -0.04349 -0.04385 -2.11130 D43 0.00080 0.00063 0.00000 -0.01163 -0.01192 -0.01112 Item Value Threshold Converged? Maximum Force 0.113742 0.000450 NO RMS Force 0.023008 0.000300 NO Maximum Displacement 0.100953 0.001800 NO RMS Displacement 0.026821 0.001200 NO Predicted change in Energy=-1.850718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.356461 0.921491 0.994781 2 6 0 0.139310 0.898893 0.975035 3 6 0 -0.771078 3.306814 0.915652 4 6 0 -1.883592 2.322686 0.974805 5 1 0 -1.740032 0.376749 1.892506 6 1 0 -2.529050 2.498981 1.870255 7 1 0 -1.118536 4.319791 0.970633 8 1 0 0.509180 -0.112090 0.997445 9 6 0 0.344785 3.270294 2.699731 10 1 0 1.186830 4.000942 2.690143 11 1 0 -0.287364 3.466879 3.597395 12 6 0 0.830753 1.857407 2.676222 13 1 0 1.946836 1.812544 2.668894 14 1 0 0.468718 1.293782 3.570115 15 1 0 0.524645 1.407124 0.108021 16 1 0 -0.155234 3.161611 0.046417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496072 0.000000 3 C 2.457376 2.574959 0.000000 4 C 1.497201 2.473725 1.486504 0.000000 5 H 1.117936 2.155531 3.237035 2.156259 0.000000 6 H 2.151718 3.237567 2.157388 1.117821 2.264269 7 H 3.406704 3.644823 1.072321 2.138635 4.096790 8 H 2.132818 1.076751 3.651664 3.413796 2.469626 9 C 3.364219 2.939445 2.104619 2.973045 3.656594 10 H 4.338848 3.696161 2.732039 3.896976 4.726260 11 H 3.794149 3.695047 2.729715 3.276446 3.816516 12 C 2.913260 2.071444 2.786799 3.237124 3.068468 13 H 3.808990 2.640278 3.562830 4.219285 4.032033 14 H 3.178400 2.645541 3.554654 3.650704 2.921284 15 H 2.135590 1.076334 2.437209 2.718303 3.061833 16 H 2.713020 2.463530 1.075136 2.133758 3.697984 6 7 8 9 10 6 H 0.000000 7 H 2.472694 0.000000 8 H 4.100040 4.721414 0.000000 9 C 3.088994 2.496505 3.790162 0.000000 10 H 4.090949 2.893630 4.499052 1.114890 0.000000 11 H 2.990818 2.884127 4.494801 1.115374 1.811513 12 C 3.514182 3.573807 2.607800 1.494311 2.172954 13 H 4.598106 4.308932 2.926570 2.166231 2.316711 14 H 3.650842 4.293416 2.932020 2.163222 2.935772 15 H 3.690890 3.453661 1.760490 3.196985 3.719373 16 H 3.066018 1.767345 3.473185 2.702205 3.081380 11 12 13 14 15 11 H 0.000000 12 C 2.165443 0.000000 13 H 2.930971 1.117009 0.000000 14 H 2.301033 1.117044 1.807248 0.000000 15 H 4.132515 2.625283 2.957205 3.464400 0.000000 16 H 3.566524 3.096610 3.621611 4.036651 1.882619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.517899 0.588356 -0.354452 2 6 0 -0.521165 1.270107 0.528706 3 6 0 -0.225176 -1.287500 0.566815 4 6 0 -1.334873 -0.897566 -0.342151 5 1 0 -1.440493 0.978920 -1.399081 6 1 0 -1.151971 -1.266821 -1.381247 7 1 0 -0.027152 -2.341062 0.540992 8 1 0 -0.655407 2.338246 0.507468 9 6 0 1.620340 -0.612144 -0.186437 10 1 0 2.476334 -0.891666 0.470922 11 1 0 1.821687 -0.993422 -1.215098 12 6 0 1.377853 0.862354 -0.191257 13 1 0 2.115071 1.396654 0.455845 14 1 0 1.460084 1.279002 -1.224422 15 1 0 -0.592862 0.915458 1.542402 16 1 0 -0.399764 -0.956950 1.574870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518530 3.3388992 2.3519743 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.0512276775 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.245631843846 A.U. after 14 cycles Convg = 0.6583D-08 -V/T = 1.0116 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028568693 0.126445327 0.060840551 2 6 -0.049398577 -0.001514471 0.022006997 3 6 -0.042612911 -0.011829836 0.026034095 4 6 0.104847911 -0.078244593 0.062116851 5 1 -0.013591737 -0.015742382 -0.027797625 6 1 -0.020477725 0.002905142 -0.027826729 7 1 -0.003704071 0.024150615 0.007672089 8 1 0.014216671 -0.015996181 0.013766906 9 6 -0.002820130 -0.054119867 -0.032406929 10 1 -0.013123254 0.000565881 -0.017842631 11 1 -0.009934836 0.002402254 -0.018822649 12 6 -0.020920730 0.020682597 -0.021738493 13 1 -0.009400352 -0.007920131 -0.016240161 14 1 -0.005687685 -0.006871548 -0.017528698 15 1 0.018800044 0.015134695 -0.006663223 16 1 0.025238690 -0.000047502 -0.005570353 ------------------------------------------------------------------- Cartesian Forces: Max 0.126445327 RMS 0.035095841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090574167 RMS 0.019561622 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05649 -0.00882 0.00048 0.00825 0.01250 Eigenvalues --- 0.01472 0.01910 0.02524 0.02974 0.03028 Eigenvalues --- 0.03176 0.03496 0.03798 0.03952 0.04226 Eigenvalues --- 0.04519 0.05029 0.05304 0.05722 0.06198 Eigenvalues --- 0.06666 0.07109 0.07613 0.08428 0.09364 Eigenvalues --- 0.09843 0.15264 0.18089 0.24497 0.27194 Eigenvalues --- 0.30472 0.31093 0.31164 0.32226 0.33069 Eigenvalues --- 0.34054 0.36414 0.37569 0.38923 0.41932 Eigenvalues --- 0.42653 0.44850 Eigenvectors required to have negative eigenvalues: R5 R9 R12 D20 R15 1 -0.65339 -0.58983 -0.20101 -0.12694 0.12592 R7 R1 R2 D21 D40 1 0.11441 0.11340 -0.10966 -0.09390 -0.09056 RFO step: Lambda0=5.087546609D-02 Lambda=-1.15534211D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.285 Iteration 1 RMS(Cart)= 0.02875164 RMS(Int)= 0.00106866 Iteration 2 RMS(Cart)= 0.00088681 RMS(Int)= 0.00067384 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00067384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82717 -0.04667 0.00000 -0.05077 -0.05086 2.77631 R2 2.82930 -0.09057 0.00000 -0.03637 -0.03592 2.79338 R3 2.11259 -0.00999 0.00000 -0.00339 -0.00339 2.10921 R4 2.03476 0.02019 0.00000 0.01170 0.01170 2.04646 R5 3.91446 -0.07355 0.00000 -0.03192 -0.03198 3.88248 R6 2.03398 0.01924 0.00000 0.01100 0.01100 2.04497 R7 2.80909 -0.04354 0.00000 -0.06770 -0.06726 2.74182 R8 2.02639 0.02154 0.00000 0.00386 0.00377 2.03016 R9 3.97715 -0.06264 0.00000 0.19800 0.19739 4.17455 R10 2.03171 0.01897 0.00000 0.00868 0.00868 2.04039 R11 2.11238 -0.01001 0.00000 -0.00346 -0.00346 2.10891 R12 4.71771 -0.00305 0.00000 0.12351 0.12391 4.84162 R13 2.10684 -0.00939 0.00000 -0.00860 -0.00860 2.09824 R14 2.10775 -0.00909 0.00000 -0.00769 -0.00769 2.10006 R15 2.82384 -0.02979 0.00000 -0.05177 -0.05222 2.77162 R16 2.11084 -0.00897 0.00000 -0.00444 -0.00444 2.10641 R17 2.11091 -0.00872 0.00000 -0.00446 -0.00446 2.10645 A1 1.94547 0.01879 0.00000 0.02597 0.02621 1.97168 A2 1.92439 0.01182 0.00000 0.01505 0.01458 1.93897 A3 1.92404 0.00015 0.00000 0.00179 0.00121 1.92525 A4 1.93622 0.01776 0.00000 0.02237 0.02214 1.95836 A5 1.89220 -0.03005 0.00000 -0.01906 -0.01847 1.87374 A6 1.94060 0.01491 0.00000 0.02802 0.02723 1.96783 A7 1.87833 0.00058 0.00000 -0.01266 -0.01284 1.86549 A8 1.91467 -0.00021 0.00000 0.00244 0.00174 1.91641 A9 1.90027 -0.00422 0.00000 -0.02367 -0.02350 1.87677 A10 1.96152 0.00378 0.00000 0.04853 0.04677 2.00829 A11 1.93006 -0.03515 0.00000 -0.05452 -0.05430 1.87576 A12 1.95137 0.01905 0.00000 0.03888 0.03662 1.98799 A13 1.93332 -0.00452 0.00000 0.02179 0.01885 1.95217 A14 1.95985 -0.00870 0.00000 -0.02986 -0.02938 1.93047 A15 1.93545 0.02035 0.00000 0.01843 0.01927 1.95471 A16 1.91794 0.00012 0.00000 -0.00354 -0.00448 1.91346 A17 1.93865 0.01118 0.00000 0.02836 0.02779 1.96644 A18 1.96252 -0.01135 0.00000 -0.03003 -0.02946 1.93306 A19 1.95917 -0.00785 0.00000 -0.03478 -0.03501 1.92416 A20 1.74721 0.00816 0.00000 -0.01000 -0.01028 1.73693 A21 1.73275 -0.01263 0.00000 -0.02545 -0.02519 1.70755 A22 1.72250 -0.01173 0.00000 -0.03138 -0.03118 1.69131 A23 2.18610 0.01170 0.00000 -0.01912 -0.01952 2.16657 A24 1.89597 0.00555 0.00000 0.02166 0.02008 1.91605 A25 1.95399 0.00678 0.00000 0.03029 0.02991 1.98390 A26 1.94295 -0.00150 0.00000 0.02071 0.02028 1.96324 A27 1.91971 0.00362 0.00000 0.02502 0.02452 1.94423 A28 1.88551 -0.01058 0.00000 -0.03883 -0.03922 1.84629 A29 1.89181 -0.00945 0.00000 -0.03152 -0.03139 1.86043 A30 1.94230 0.00999 0.00000 0.01797 0.01862 1.96092 A31 1.93808 0.00202 0.00000 0.01538 0.01553 1.95361 A32 1.88474 0.00355 0.00000 0.00886 0.00756 1.89231 D1 3.13378 -0.00183 0.00000 0.00622 0.00637 3.14016 D2 1.07484 0.00549 0.00000 0.02029 0.02073 1.09556 D3 -1.01356 0.02078 0.00000 0.04462 0.04533 -0.96823 D4 0.99089 -0.02337 0.00000 -0.02465 -0.02505 0.96584 D5 -1.06806 -0.01605 0.00000 -0.01058 -0.01069 -1.07875 D6 3.12673 -0.00075 0.00000 0.01374 0.01391 3.14064 D7 0.01808 0.00009 0.00000 0.01961 0.01946 0.03754 D8 -2.13202 -0.02806 0.00000 -0.02651 -0.02663 -2.15865 D9 2.16118 0.02830 0.00000 0.05807 0.05814 2.21932 D10 0.01108 0.00015 0.00000 0.01196 0.01205 0.02312 D11 -1.04483 0.00853 0.00000 -0.00284 -0.00255 -1.04738 D12 3.11522 0.00074 0.00000 -0.01565 -0.01498 3.10024 D13 1.07709 0.00727 0.00000 0.01152 0.01129 1.08838 D14 -3.14029 0.00382 0.00000 -0.01167 -0.01153 3.13136 D15 1.01976 -0.00397 0.00000 -0.02448 -0.02396 0.99580 D16 -1.01836 0.00256 0.00000 0.00268 0.00231 -1.01606 D17 1.06866 0.00606 0.00000 0.00562 0.00583 1.07449 D18 -1.05448 -0.00172 0.00000 -0.00719 -0.00659 -1.06107 D19 -3.09260 0.00481 0.00000 0.01998 0.01967 -3.07293 D20 -3.07054 -0.00861 0.00000 0.06699 0.06804 -3.00250 D21 -0.93242 0.01360 0.00000 0.09517 0.09684 -0.83558 D22 -1.17202 0.00347 0.00000 0.02104 0.02045 -1.15157 D23 0.96610 0.02568 0.00000 0.04922 0.04925 1.01535 D24 1.02570 -0.02054 0.00000 -0.03068 -0.03231 0.99339 D25 -3.11936 0.00167 0.00000 -0.00250 -0.00351 -3.12288 D26 -3.13798 -0.00358 0.00000 -0.00995 -0.00979 3.13542 D27 -0.99380 -0.01075 0.00000 -0.03032 -0.02981 -1.02362 D28 1.06857 -0.01123 0.00000 -0.02655 -0.02623 1.04233 D29 0.95225 0.00508 0.00000 0.00353 0.00317 0.95542 D30 3.09643 -0.00210 0.00000 -0.01684 -0.01686 3.07957 D31 -1.12439 -0.00257 0.00000 -0.01307 -0.01328 -1.13766 D32 0.00866 -0.00241 0.00000 0.00992 0.01059 0.01925 D33 2.09758 -0.00686 0.00000 -0.01069 -0.01028 2.08730 D34 -2.08542 0.00573 0.00000 0.02305 0.02356 -2.06186 D35 0.01769 0.00155 0.00000 0.01418 0.01422 0.03191 D36 2.10661 -0.00290 0.00000 -0.00643 -0.00665 2.09996 D37 -2.07639 0.00969 0.00000 0.02731 0.02718 -2.04921 D38 -2.07421 0.00326 0.00000 0.03736 0.03808 -2.03613 D39 0.01471 -0.00119 0.00000 0.01675 0.01721 0.03192 D40 2.11489 0.01140 0.00000 0.05049 0.05105 2.16594 D41 2.08296 -0.00764 0.00000 -0.02692 -0.02709 2.05587 D42 -2.11130 -0.01209 0.00000 -0.04753 -0.04796 -2.15927 D43 -0.01112 0.00050 0.00000 -0.01380 -0.01413 -0.02524 Item Value Threshold Converged? Maximum Force 0.090574 0.000450 NO RMS Force 0.019562 0.000300 NO Maximum Displacement 0.100464 0.001800 NO RMS Displacement 0.028910 0.001200 NO Predicted change in Energy=-1.780088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.327318 0.945608 1.023339 2 6 0 0.140887 0.905498 0.988801 3 6 0 -0.817242 3.314318 0.862489 4 6 0 -1.867983 2.320692 0.979938 5 1 0 -1.723204 0.401619 1.913916 6 1 0 -2.525937 2.493005 1.864717 7 1 0 -1.141697 4.333706 0.961122 8 1 0 0.523568 -0.107012 1.022579 9 6 0 0.366963 3.250908 2.726261 10 1 0 1.194841 3.990018 2.691786 11 1 0 -0.284381 3.456361 3.602923 12 6 0 0.819944 1.856752 2.678493 13 1 0 1.931022 1.772844 2.647890 14 1 0 0.446003 1.267442 3.547632 15 1 0 0.553702 1.425109 0.134023 16 1 0 -0.179457 3.177031 0.002141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469160 0.000000 3 C 2.428340 2.595453 0.000000 4 C 1.478194 2.457318 1.450911 0.000000 5 H 1.116143 2.141161 3.226465 2.139186 0.000000 6 H 2.130503 3.224804 2.144448 1.115988 2.240691 7 H 3.393750 3.660383 1.074315 2.140111 4.087453 8 H 2.129270 1.082942 3.678165 3.408091 2.470055 9 C 3.329405 2.927597 2.209075 2.984951 3.625899 10 H 4.291088 3.677668 2.802031 3.885610 4.690061 11 H 3.747779 3.677144 2.795371 3.267658 3.775500 12 C 2.860149 2.054523 2.846533 3.213298 3.028133 13 H 3.733666 2.590260 3.621706 4.185050 3.971440 14 H 3.101660 2.602252 3.604925 3.613436 2.850286 15 H 2.135191 1.082153 2.445253 2.717020 3.065917 16 H 2.709185 2.497195 1.079730 2.130851 3.706879 6 7 8 9 10 6 H 0.000000 7 H 2.474023 0.000000 8 H 4.094969 4.743086 0.000000 9 C 3.112161 2.562075 3.768645 0.000000 10 H 4.095032 2.927923 4.474653 1.110340 0.000000 11 H 2.995662 2.912703 4.473096 1.111304 1.817432 12 C 3.501710 3.596207 2.585781 1.466678 2.165998 13 H 4.582191 4.341061 2.855945 2.153392 2.336611 14 H 3.628585 4.314256 2.875940 2.148263 2.950534 15 H 3.690512 3.466758 1.771393 3.176179 3.678583 16 H 3.072955 1.784222 3.510054 2.779364 3.127913 11 12 13 14 15 11 H 0.000000 12 C 2.152406 0.000000 13 H 2.941824 1.114662 0.000000 14 H 2.308221 1.114684 1.808383 0.000000 15 H 4.106292 2.594519 2.887465 3.418945 0.000000 16 H 3.613125 3.147190 3.664131 4.075321 1.903719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433658 0.672365 -0.360806 2 6 0 -0.442942 1.288057 0.532410 3 6 0 -0.372095 -1.306238 0.563885 4 6 0 -1.370764 -0.804491 -0.361348 5 1 0 -1.335274 1.064679 -1.401088 6 1 0 -1.215364 -1.172800 -1.403283 7 1 0 -0.189822 -2.363478 0.507564 8 1 0 -0.498888 2.369505 0.522206 9 6 0 1.606352 -0.674367 -0.188775 10 1 0 2.414830 -1.026295 0.486032 11 1 0 1.772545 -1.070898 -1.213538 12 6 0 1.418336 0.780132 -0.173791 13 1 0 2.147030 1.294903 0.494406 14 1 0 1.503143 1.221463 -1.193867 15 1 0 -0.515273 0.926809 1.549919 16 1 0 -0.514299 -0.976637 1.582196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5379464 3.3637835 2.3655252 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2930535275 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.227915893123 A.U. after 15 cycles Convg = 0.2137D-08 -V/T = 1.0108 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024885422 0.102718638 0.054494896 2 6 -0.041296575 -0.006398647 0.011997380 3 6 -0.038264973 -0.008181584 0.015302813 4 6 0.089617780 -0.060607208 0.056864444 5 1 -0.012514766 -0.016441741 -0.024989264 6 1 -0.020418586 0.003450336 -0.025188084 7 1 -0.002458890 0.020624389 0.008089203 8 1 0.012187595 -0.011844193 0.013149137 9 6 0.000596193 -0.046936868 -0.022973089 10 1 -0.011709744 0.001491970 -0.017549421 11 1 -0.010727750 0.003216283 -0.017474166 12 6 -0.014057285 0.019378163 -0.013573195 13 1 -0.007937471 -0.006917885 -0.015860307 14 1 -0.006295769 -0.006948054 -0.016012360 15 1 0.016347918 0.012996501 -0.003485447 16 1 0.022046901 0.000399900 -0.002792538 ------------------------------------------------------------------- Cartesian Forces: Max 0.102718638 RMS 0.029517930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067792638 RMS 0.016133645 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06807 -0.00267 0.00052 0.00826 0.01263 Eigenvalues --- 0.01477 0.01928 0.02518 0.02981 0.03047 Eigenvalues --- 0.03170 0.03495 0.03790 0.03961 0.04222 Eigenvalues --- 0.04546 0.05023 0.05293 0.05705 0.06196 Eigenvalues --- 0.06642 0.07096 0.07589 0.08395 0.09304 Eigenvalues --- 0.09805 0.15246 0.18269 0.24501 0.27177 Eigenvalues --- 0.30476 0.31093 0.31164 0.32216 0.33066 Eigenvalues --- 0.34054 0.36394 0.37558 0.38926 0.41907 Eigenvalues --- 0.42695 0.45011 Eigenvectors required to have negative eigenvalues: R5 R9 R12 D20 R15 1 0.61486 0.60648 0.21779 0.14318 -0.12925 R2 D21 R7 R1 D40 1 0.12161 0.12013 -0.11485 -0.11298 0.10181 RFO step: Lambda0=3.099005365D-02 Lambda=-9.55899924D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.03022785 RMS(Int)= 0.00144727 Iteration 2 RMS(Cart)= 0.00153146 RMS(Int)= 0.00084654 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00084654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77631 -0.03698 0.00000 -0.07483 -0.07431 2.70200 R2 2.79338 -0.06779 0.00000 -0.04016 -0.03944 2.75394 R3 2.10921 -0.00749 0.00000 -0.00378 -0.00378 2.10542 R4 2.04646 0.01579 0.00000 0.00664 0.00664 2.05311 R5 3.88248 -0.06059 0.00000 0.20536 0.20501 4.08749 R6 2.04497 0.01523 0.00000 0.00817 0.00817 2.05315 R7 2.74182 -0.03257 0.00000 -0.04639 -0.04633 2.69550 R8 2.03016 0.01740 0.00000 0.01328 0.01342 2.04358 R9 4.17455 -0.05203 0.00000 -0.02937 -0.02932 4.14523 R10 2.04039 0.01520 0.00000 0.01053 0.01053 2.05092 R11 2.10891 -0.00740 0.00000 -0.00391 -0.00391 2.10500 R12 4.84162 -0.00118 0.00000 -0.00667 -0.00680 4.83481 R13 2.09824 -0.00719 0.00000 -0.00459 -0.00459 2.09364 R14 2.10006 -0.00690 0.00000 -0.00449 -0.00449 2.09557 R15 2.77162 -0.02384 0.00000 -0.05641 -0.05713 2.71449 R16 2.10641 -0.00696 0.00000 -0.00884 -0.00884 2.09756 R17 2.10645 -0.00670 0.00000 -0.00806 -0.00806 2.09839 A1 1.97168 0.01535 0.00000 0.02382 0.02453 1.99621 A2 1.93897 0.01023 0.00000 0.03342 0.03220 1.97117 A3 1.92525 0.00063 0.00000 0.00718 0.00558 1.93083 A4 1.95836 0.01516 0.00000 0.04819 0.04652 2.00488 A5 1.87374 -0.02524 0.00000 -0.05801 -0.05779 1.81594 A6 1.96783 0.01236 0.00000 0.03941 0.03636 2.00420 A7 1.86549 0.00031 0.00000 -0.01586 -0.01504 1.85044 A8 1.91641 -0.00018 0.00000 0.02119 0.01879 1.93520 A9 1.87677 -0.00457 0.00000 -0.04452 -0.04378 1.83299 A10 2.00829 0.00362 0.00000 0.01716 0.01682 2.02511 A11 1.87576 -0.03038 0.00000 -0.02727 -0.02657 1.84920 A12 1.98799 0.01525 0.00000 0.02942 0.02793 2.01592 A13 1.95217 -0.00397 0.00000 -0.00080 -0.00097 1.95120 A14 1.93047 -0.00830 0.00000 -0.03620 -0.03580 1.89467 A15 1.95471 0.01798 0.00000 0.03297 0.03317 1.98788 A16 1.91346 0.00049 0.00000 0.01340 0.01231 1.92577 A17 1.96644 0.00896 0.00000 0.01648 0.01526 1.98170 A18 1.93306 -0.01080 0.00000 -0.04356 -0.04399 1.88907 A19 1.92416 -0.00838 0.00000 -0.03630 -0.03626 1.88789 A20 1.73693 0.00768 0.00000 0.02461 0.02422 1.76115 A21 1.70755 -0.01205 0.00000 -0.05210 -0.05219 1.65536 A22 1.69131 -0.01145 0.00000 -0.03764 -0.03754 1.65377 A23 2.16657 0.01055 0.00000 0.02799 0.02761 2.19419 A24 1.91605 0.00479 0.00000 0.01533 0.01368 1.92973 A25 1.98390 0.00615 0.00000 0.01911 0.01973 2.00363 A26 1.96324 -0.00047 0.00000 0.01648 0.01635 1.97958 A27 1.94423 0.00359 0.00000 -0.00862 -0.00922 1.93501 A28 1.84629 -0.01043 0.00000 -0.04051 -0.03960 1.80669 A29 1.86043 -0.00929 0.00000 -0.04993 -0.04955 1.81088 A30 1.96092 0.00917 0.00000 0.03897 0.03831 1.99923 A31 1.95361 0.00249 0.00000 0.03135 0.03046 1.98407 A32 1.89231 0.00289 0.00000 0.02112 0.01818 1.91049 D1 3.14016 -0.00187 0.00000 -0.04435 -0.04505 3.09511 D2 1.09556 0.00489 0.00000 -0.01615 -0.01529 1.08028 D3 -0.96823 0.01959 0.00000 0.05309 0.05507 -0.91317 D4 0.96584 -0.02236 0.00000 -0.09808 -0.09982 0.86602 D5 -1.07875 -0.01561 0.00000 -0.06988 -0.07005 -1.14881 D6 3.14064 -0.00091 0.00000 -0.00064 0.00030 3.14094 D7 0.03754 -0.00001 0.00000 -0.01933 -0.01911 0.01843 D8 -2.15865 -0.02521 0.00000 -0.07507 -0.07550 -2.23415 D9 2.21932 0.02546 0.00000 0.04817 0.04861 2.26793 D10 0.02312 0.00026 0.00000 -0.00757 -0.00778 0.01535 D11 -1.04738 0.00742 0.00000 0.03086 0.03037 -1.01701 D12 3.10024 0.00083 0.00000 0.01430 0.01409 3.11432 D13 1.08838 0.00657 0.00000 0.03166 0.03088 1.11926 D14 3.13136 0.00296 0.00000 0.01389 0.01376 -3.13807 D15 0.99580 -0.00362 0.00000 -0.00267 -0.00253 0.99327 D16 -1.01606 0.00212 0.00000 0.01469 0.01426 -1.00179 D17 1.07449 0.00534 0.00000 0.02011 0.02072 1.09522 D18 -1.06107 -0.00125 0.00000 0.00355 0.00444 -1.05663 D19 -3.07293 0.00450 0.00000 0.02091 0.02123 -3.05169 D20 -3.00250 -0.00691 0.00000 -0.01990 -0.02030 -3.02280 D21 -0.83558 0.01465 0.00000 0.03633 0.03678 -0.79880 D22 -1.15157 0.00278 0.00000 -0.01864 -0.01941 -1.17098 D23 1.01535 0.02434 0.00000 0.03758 0.03767 1.05302 D24 0.99339 -0.01996 0.00000 -0.06540 -0.06642 0.92697 D25 -3.12288 0.00160 0.00000 -0.00917 -0.00934 -3.13222 D26 3.13542 -0.00270 0.00000 0.01472 0.01396 -3.13381 D27 -1.02362 -0.00952 0.00000 -0.01947 -0.01882 -1.04244 D28 1.04233 -0.00940 0.00000 -0.00238 -0.00271 1.03963 D29 0.95542 0.00422 0.00000 0.01987 0.01869 0.97411 D30 3.07957 -0.00259 0.00000 -0.01433 -0.01409 3.06548 D31 -1.13766 -0.00247 0.00000 0.00277 0.00202 -1.13564 D32 0.01925 -0.00168 0.00000 -0.01619 -0.01670 0.00255 D33 2.08730 -0.00637 0.00000 -0.04748 -0.04821 2.03909 D34 -2.06186 0.00600 0.00000 0.03203 0.03239 -2.02947 D35 0.03191 0.00131 0.00000 -0.02155 -0.02184 0.01007 D36 2.09996 -0.00337 0.00000 -0.05285 -0.05335 2.04661 D37 -2.04921 0.00900 0.00000 0.02667 0.02725 -2.02195 D38 -2.03613 0.00389 0.00000 0.01238 0.01218 -2.02395 D39 0.03192 -0.00080 0.00000 -0.01891 -0.01933 0.01259 D40 2.16594 0.01158 0.00000 0.06060 0.06127 2.22721 D41 2.05587 -0.00732 0.00000 -0.03802 -0.03855 2.01732 D42 -2.15927 -0.01201 0.00000 -0.06932 -0.07006 -2.22933 D43 -0.02524 0.00036 0.00000 0.01020 0.01054 -0.01470 Item Value Threshold Converged? Maximum Force 0.067793 0.000450 NO RMS Force 0.016134 0.000300 NO Maximum Displacement 0.088127 0.001800 NO RMS Displacement 0.030765 0.001200 NO Predicted change in Energy=-2.103039D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.311358 0.958798 1.037547 2 6 0 0.111992 0.861790 0.942166 3 6 0 -0.811864 3.318387 0.878168 4 6 0 -1.824058 2.322778 1.015387 5 1 0 -1.727759 0.396985 1.904893 6 1 0 -2.503287 2.495194 1.881262 7 1 0 -1.139740 4.344602 0.972182 8 1 0 0.506257 -0.148743 1.003532 9 6 0 0.358718 3.247461 2.731925 10 1 0 1.154827 4.015376 2.668841 11 1 0 -0.323064 3.461920 3.579809 12 6 0 0.827582 1.889948 2.705523 13 1 0 1.930441 1.784228 2.637823 14 1 0 0.447344 1.270413 3.544941 15 1 0 0.550876 1.398528 0.105669 16 1 0 -0.137195 3.186233 0.038383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429836 0.000000 3 C 2.417137 2.625352 0.000000 4 C 1.457324 2.426549 1.426395 0.000000 5 H 1.114142 2.127809 3.229182 2.123481 0.000000 6 H 2.119685 3.223289 2.131843 1.113920 2.237070 7 H 3.390780 3.701042 1.081415 2.134930 4.098706 8 H 2.128739 1.086457 3.711354 3.396900 2.470040 9 C 3.301219 2.992581 2.193560 2.926781 3.628027 10 H 4.252747 3.743531 2.749578 3.804281 4.688888 11 H 3.702086 3.729224 2.749253 3.182276 3.764617 12 C 2.867795 2.163009 2.840325 3.174129 3.065895 13 H 3.708298 2.651962 3.601426 4.125360 3.980459 14 H 3.078500 2.655913 3.590471 3.558846 2.860718 15 H 2.128303 1.086478 2.477836 2.705945 3.071233 16 H 2.708957 2.506382 1.085302 2.132040 3.713981 6 7 8 9 10 6 H 0.000000 7 H 2.471031 0.000000 8 H 4.100996 4.785441 0.000000 9 C 3.079059 2.558474 3.813570 0.000000 10 H 4.038939 2.872643 4.531423 1.107909 0.000000 11 H 2.927967 2.871550 4.512412 1.108930 1.822179 12 C 3.484310 3.591678 2.675124 1.436444 2.150786 13 H 4.553658 4.330807 2.904408 2.149469 2.362321 14 H 3.601963 4.311446 2.911398 2.139526 2.966969 15 H 3.699097 3.505478 1.789469 3.217560 3.712479 16 H 3.077682 1.794128 3.530950 2.739497 3.045671 11 12 13 14 15 11 H 0.000000 12 C 2.135288 0.000000 13 H 2.963152 1.109981 0.000000 14 H 2.323241 1.110418 1.812856 0.000000 15 H 4.134126 2.660319 2.909255 3.443214 0.000000 16 H 3.556999 3.118458 3.605250 4.038317 1.916731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458501 0.553512 -0.376338 2 6 0 -0.617476 1.274031 0.528075 3 6 0 -0.268387 -1.327740 0.565508 4 6 0 -1.256075 -0.889646 -0.365700 5 1 0 -1.415509 0.948245 -1.417324 6 1 0 -1.088829 -1.264786 -1.401130 7 1 0 -0.008060 -2.376490 0.522939 8 1 0 -0.729576 2.354158 0.494220 9 6 0 1.645165 -0.553442 -0.176439 10 1 0 2.444107 -0.880183 0.518107 11 1 0 1.816495 -0.968769 -1.190282 12 6 0 1.385784 0.859388 -0.174514 13 1 0 2.028913 1.445363 0.514745 14 1 0 1.411570 1.318906 -1.185062 15 1 0 -0.636365 0.914723 1.553245 16 1 0 -0.405808 -0.987792 1.586993 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5273138 3.3864442 2.3764694 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5148260903 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.206404061037 A.U. after 15 cycles Convg = 0.2817D-08 -V/T = 1.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025429378 0.072875263 0.049481035 2 6 -0.034779779 -0.013077135 -0.003673689 3 6 -0.037888607 -0.002714477 0.001616004 4 6 0.068458937 -0.037626338 0.049372651 5 1 -0.011854876 -0.015527135 -0.022103543 6 1 -0.018973603 0.003919312 -0.022119548 7 1 -0.000587334 0.015593543 0.008260069 8 1 0.010543527 -0.007774230 0.013006446 9 6 0.008612719 -0.040867374 -0.008920246 10 1 -0.010707274 0.001890031 -0.017523545 11 1 -0.011380739 0.003314797 -0.016605018 12 6 -0.006188251 0.023195569 0.001154622 13 1 -0.006920419 -0.006732316 -0.016704796 14 1 -0.007189679 -0.007870634 -0.015551197 15 1 0.014720825 0.010799825 -0.000157244 16 1 0.018705176 0.000601299 0.000468000 ------------------------------------------------------------------- Cartesian Forces: Max 0.072875263 RMS 0.023641203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041868746 RMS 0.012202605 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09741 -0.00120 0.00056 0.00826 0.01286 Eigenvalues --- 0.01478 0.01965 0.02512 0.02969 0.03055 Eigenvalues --- 0.03231 0.03570 0.03779 0.04123 0.04215 Eigenvalues --- 0.04582 0.05040 0.05253 0.05694 0.06149 Eigenvalues --- 0.06621 0.07069 0.07519 0.08438 0.09301 Eigenvalues --- 0.09786 0.15193 0.18613 0.24475 0.27149 Eigenvalues --- 0.30487 0.31093 0.31165 0.32203 0.33065 Eigenvalues --- 0.34054 0.36385 0.37587 0.38930 0.41904 Eigenvalues --- 0.42770 0.45311 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 0.67937 0.51150 0.15447 0.15111 -0.13866 D42 D40 D20 R7 R1 1 -0.12428 0.12270 0.11719 -0.11518 -0.11260 RFO step: Lambda0=6.621995048D-03 Lambda=-7.24805160D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.04180130 RMS(Int)= 0.00136552 Iteration 2 RMS(Cart)= 0.00118878 RMS(Int)= 0.00085128 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00085128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70200 -0.02456 0.00000 -0.04665 -0.04589 2.65611 R2 2.75394 -0.03933 0.00000 -0.01622 -0.01575 2.73820 R3 2.10542 -0.00495 0.00000 -0.00471 -0.00471 2.10072 R4 2.05311 0.01179 0.00000 0.00552 0.00552 2.05863 R5 4.08749 -0.04187 0.00000 0.13745 0.13733 4.22483 R6 2.05315 0.01140 0.00000 0.00696 0.00696 2.06011 R7 2.69550 -0.02438 0.00000 -0.03044 -0.03080 2.66470 R8 2.04358 0.01186 0.00000 0.01343 0.01355 2.05713 R9 4.14523 -0.03659 0.00000 -0.15679 -0.15697 3.98826 R10 2.05092 0.01119 0.00000 0.01033 0.01033 2.06126 R11 2.10500 -0.00502 0.00000 -0.00487 -0.00487 2.10013 R12 4.83481 -0.00003 0.00000 -0.08325 -0.08327 4.75155 R13 2.09364 -0.00539 0.00000 -0.00360 -0.00360 2.09004 R14 2.09557 -0.00506 0.00000 -0.00316 -0.00316 2.09241 R15 2.71449 -0.01895 0.00000 -0.04114 -0.04162 2.67286 R16 2.09756 -0.00522 0.00000 -0.00896 -0.00896 2.08860 R17 2.09839 -0.00490 0.00000 -0.00758 -0.00758 2.09080 A1 1.99621 0.01245 0.00000 0.02330 0.02436 2.02058 A2 1.97117 0.00803 0.00000 0.02933 0.02765 1.99882 A3 1.93083 0.00022 0.00000 0.01039 0.00847 1.93930 A4 2.00488 0.01226 0.00000 0.03965 0.03775 2.04264 A5 1.81594 -0.02141 0.00000 -0.06318 -0.06302 1.75292 A6 2.00420 0.00993 0.00000 0.03271 0.02973 2.03393 A7 1.85044 0.00084 0.00000 -0.00488 -0.00398 1.84647 A8 1.93520 -0.00051 0.00000 0.01995 0.01809 1.95329 A9 1.83299 -0.00545 0.00000 -0.04374 -0.04316 1.78983 A10 2.02511 0.00445 0.00000 0.00743 0.00701 2.03213 A11 1.84920 -0.02379 0.00000 -0.01852 -0.01792 1.83127 A12 2.01592 0.01192 0.00000 0.02354 0.02241 2.03834 A13 1.95120 -0.00284 0.00000 -0.00939 -0.00867 1.94254 A14 1.89467 -0.00837 0.00000 -0.03895 -0.03884 1.85583 A15 1.98788 0.01370 0.00000 0.02588 0.02588 2.01376 A16 1.92577 0.00068 0.00000 0.01247 0.01130 1.93707 A17 1.98170 0.00679 0.00000 0.01731 0.01643 1.99814 A18 1.88907 -0.01059 0.00000 -0.04446 -0.04496 1.84411 A19 1.88789 -0.00903 0.00000 -0.03556 -0.03557 1.85233 A20 1.76115 0.00721 0.00000 0.03429 0.03390 1.79505 A21 1.65536 -0.01164 0.00000 -0.06127 -0.06139 1.59397 A22 1.65377 -0.01088 0.00000 -0.03473 -0.03450 1.61928 A23 2.19419 0.00901 0.00000 0.04383 0.04325 2.23744 A24 1.92973 0.00402 0.00000 0.01161 0.01015 1.93988 A25 2.00363 0.00577 0.00000 0.01479 0.01561 2.01924 A26 1.97958 0.00071 0.00000 0.01257 0.01253 1.99211 A27 1.93501 0.00427 0.00000 -0.00747 -0.00784 1.92717 A28 1.80669 -0.01061 0.00000 -0.04090 -0.03971 1.76698 A29 1.81088 -0.00983 0.00000 -0.05341 -0.05333 1.75755 A30 1.99923 0.00811 0.00000 0.03748 0.03630 2.03552 A31 1.98407 0.00278 0.00000 0.02825 0.02742 2.01149 A32 1.91049 0.00233 0.00000 0.02034 0.01733 1.92782 D1 3.09511 -0.00324 0.00000 -0.05083 -0.05152 3.04359 D2 1.08028 0.00318 0.00000 -0.02470 -0.02413 1.05614 D3 -0.91317 0.01822 0.00000 0.05130 0.05275 -0.86042 D4 0.86602 -0.02180 0.00000 -0.11251 -0.11396 0.75207 D5 -1.14881 -0.01538 0.00000 -0.08638 -0.08657 -1.23538 D6 3.14094 -0.00034 0.00000 -0.01038 -0.00969 3.13124 D7 0.01843 -0.00043 0.00000 -0.02830 -0.02789 -0.00946 D8 -2.23415 -0.02185 0.00000 -0.08467 -0.08475 -2.31890 D9 2.26793 0.02148 0.00000 0.04139 0.04186 2.30980 D10 0.01535 0.00006 0.00000 -0.01498 -0.01499 0.00035 D11 -1.01701 0.00601 0.00000 0.04215 0.04088 -0.97613 D12 3.11432 0.00052 0.00000 0.02638 0.02566 3.13998 D13 1.11926 0.00565 0.00000 0.03952 0.03821 1.15747 D14 -3.13807 0.00213 0.00000 0.03016 0.02971 -3.10836 D15 0.99327 -0.00337 0.00000 0.01439 0.01449 1.00775 D16 -1.00179 0.00176 0.00000 0.02753 0.02704 -0.97476 D17 1.09522 0.00484 0.00000 0.03000 0.03043 1.12565 D18 -1.05663 -0.00065 0.00000 0.01423 0.01522 -1.04142 D19 -3.05169 0.00448 0.00000 0.02737 0.02776 -3.02393 D20 -3.02280 -0.00422 0.00000 -0.04696 -0.04723 -3.07003 D21 -0.79880 0.01496 0.00000 0.00901 0.00928 -0.78952 D22 -1.17098 0.00220 0.00000 -0.01888 -0.01905 -1.19003 D23 1.05302 0.02138 0.00000 0.03708 0.03746 1.09048 D24 0.92697 -0.01822 0.00000 -0.06710 -0.06758 0.85939 D25 -3.13222 0.00096 0.00000 -0.01113 -0.01107 3.13990 D26 -3.13381 -0.00166 0.00000 0.02780 0.02689 -3.10692 D27 -1.04244 -0.00798 0.00000 -0.00374 -0.00315 -1.04559 D28 1.03963 -0.00734 0.00000 0.01264 0.01221 1.05183 D29 0.97411 0.00325 0.00000 0.03324 0.03197 1.00608 D30 3.06548 -0.00307 0.00000 0.00170 0.00193 3.06741 D31 -1.13564 -0.00243 0.00000 0.01809 0.01729 -1.11835 D32 0.00255 -0.00119 0.00000 -0.02708 -0.02774 -0.02519 D33 2.03909 -0.00645 0.00000 -0.06010 -0.06080 1.97829 D34 -2.02947 0.00657 0.00000 0.02751 0.02784 -2.00164 D35 0.01007 0.00071 0.00000 -0.04064 -0.04151 -0.03144 D36 2.04661 -0.00455 0.00000 -0.07366 -0.07457 1.97203 D37 -2.02195 0.00847 0.00000 0.01396 0.01406 -2.00790 D38 -2.02395 0.00444 0.00000 -0.00173 -0.00215 -2.02610 D39 0.01259 -0.00082 0.00000 -0.03475 -0.03521 -0.02262 D40 2.22721 0.01220 0.00000 0.05286 0.05342 2.28063 D41 2.01732 -0.00732 0.00000 -0.04374 -0.04433 1.97299 D42 -2.22933 -0.01257 0.00000 -0.07676 -0.07739 -2.30672 D43 -0.01470 0.00045 0.00000 0.01085 0.01124 -0.00346 Item Value Threshold Converged? Maximum Force 0.041869 0.000450 NO RMS Force 0.012203 0.000300 NO Maximum Displacement 0.133950 0.001800 NO RMS Displacement 0.042115 0.001200 NO Predicted change in Energy=-2.372393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293847 0.970796 1.062327 2 6 0 0.094423 0.814643 0.907732 3 6 0 -0.786406 3.329303 0.922982 4 6 0 -1.777778 2.336587 1.064655 5 1 0 -1.733003 0.388928 1.901578 6 1 0 -2.483653 2.507308 1.905889 7 1 0 -1.122032 4.362581 0.991633 8 1 0 0.492051 -0.195633 0.997072 9 6 0 0.329470 3.242354 2.712241 10 1 0 1.089072 4.041978 2.629504 11 1 0 -0.385277 3.453547 3.531113 12 6 0 0.829026 1.919101 2.707399 13 1 0 1.922870 1.802972 2.599809 14 1 0 0.448871 1.268150 3.517262 15 1 0 0.557904 1.363276 0.087586 16 1 0 -0.071978 3.198007 0.109267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405553 0.000000 3 C 2.416498 2.664509 0.000000 4 C 1.448992 2.417867 1.410097 0.000000 5 H 1.111653 2.123311 3.240293 2.120335 0.000000 6 H 2.118514 3.241591 2.126601 1.111341 2.247449 7 H 3.396869 3.751622 1.088587 2.130724 4.122039 8 H 2.134068 1.089378 3.750348 3.401298 2.471984 9 C 3.243046 3.034021 2.110494 2.824084 3.612895 10 H 4.191241 3.790715 2.633921 3.684554 4.673196 11 H 3.617243 3.751807 2.641721 3.044679 3.723391 12 C 2.848181 2.235681 2.789701 3.109394 3.091080 13 H 3.661097 2.680137 3.532932 4.041811 3.981514 14 H 3.025259 2.672255 3.536177 3.480633 2.853777 15 H 2.129117 1.090161 2.523949 2.712455 3.080288 16 H 2.713255 2.519060 1.090770 2.136485 3.723212 6 7 8 9 10 6 H 0.000000 7 H 2.476270 0.000000 8 H 4.121486 4.835556 0.000000 9 C 3.017310 2.514410 3.845515 0.000000 10 H 3.955148 2.770269 4.580242 1.106001 0.000000 11 H 2.817783 2.796089 4.528529 1.107257 1.825611 12 C 3.458648 3.566661 2.740597 1.414418 2.140163 13 H 4.516089 4.290600 2.934353 2.150205 2.389403 14 H 3.568156 4.292091 2.914770 2.135369 2.981962 15 H 3.723722 3.554618 1.806017 3.236036 3.730809 16 H 3.085627 1.799281 3.552903 2.634122 2.900331 11 12 13 14 15 11 H 0.000000 12 C 2.123101 0.000000 13 H 2.986514 1.105240 0.000000 14 H 2.339221 1.106406 1.816708 0.000000 15 H 4.137233 2.691815 2.892702 3.432727 0.000000 16 H 3.445648 3.032771 3.482577 3.950958 1.939964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.492349 0.365679 -0.382513 2 6 0 -0.832147 1.217635 0.519641 3 6 0 -0.061943 -1.332612 0.571014 4 6 0 -1.080996 -1.023390 -0.353263 5 1 0 -1.541325 0.746926 -1.425597 6 1 0 -0.902912 -1.407477 -1.380805 7 1 0 0.308551 -2.356145 0.559376 8 1 0 -1.056818 2.281377 0.450947 9 6 0 1.660010 -0.367148 -0.175272 10 1 0 2.476638 -0.632083 0.521983 11 1 0 1.839840 -0.793112 -1.181371 12 6 0 1.278348 0.994779 -0.183508 13 1 0 1.810783 1.662665 0.517917 14 1 0 1.211411 1.460111 -1.185067 15 1 0 -0.773903 0.880081 1.554589 16 1 0 -0.197801 -0.972001 1.591445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5204914 3.4798810 2.4183166 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0565453514 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.182977408592 A.U. after 15 cycles Convg = 0.2432D-08 -V/T = 1.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019315725 0.059185362 0.044760653 2 6 -0.024366367 -0.011036874 -0.007854127 3 6 -0.028540785 0.005346510 -0.005226183 4 6 0.050866923 -0.035777414 0.043239734 5 1 -0.011368942 -0.013985833 -0.019749032 6 1 -0.017469314 0.004264348 -0.019853358 7 1 0.000279788 0.011405028 0.007787029 8 1 0.008349331 -0.004765052 0.011460317 9 6 0.007977811 -0.027118462 -0.003759995 10 1 -0.008749149 0.002004913 -0.015830210 11 1 -0.010464919 0.003142487 -0.014169358 12 6 -0.000714750 0.012455172 0.004167081 13 1 -0.005186922 -0.005740862 -0.015418218 14 1 -0.006916403 -0.007870208 -0.013486510 15 1 0.012334314 0.008221657 0.001661052 16 1 0.014653659 0.000269227 0.002271126 ------------------------------------------------------------------- Cartesian Forces: Max 0.059185362 RMS 0.019246494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033649045 RMS 0.009494120 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09327 -0.00050 0.00357 0.00827 0.01257 Eigenvalues --- 0.01474 0.01916 0.02489 0.02917 0.03062 Eigenvalues --- 0.03214 0.03457 0.03765 0.04029 0.04210 Eigenvalues --- 0.04413 0.05025 0.05268 0.05648 0.06029 Eigenvalues --- 0.06600 0.07018 0.07441 0.08205 0.09278 Eigenvalues --- 0.09711 0.15129 0.18445 0.24863 0.27113 Eigenvalues --- 0.30459 0.31093 0.31164 0.32187 0.33063 Eigenvalues --- 0.34053 0.36359 0.37585 0.38930 0.41900 Eigenvalues --- 0.42774 0.45487 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 D20 1 0.64759 0.55826 0.18357 0.14734 0.13182 R15 D21 D40 D42 R7 1 -0.12987 0.12380 0.12140 -0.11724 -0.10737 RFO step: Lambda0=5.289095162D-03 Lambda=-5.75830663D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.06383390 RMS(Int)= 0.00355300 Iteration 2 RMS(Cart)= 0.00329311 RMS(Int)= 0.00200858 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00200858 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00200858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65611 -0.01263 0.00000 -0.02735 -0.02606 2.63005 R2 2.73820 -0.02971 0.00000 -0.03603 -0.03474 2.70346 R3 2.10072 -0.00310 0.00000 -0.00793 -0.00793 2.09279 R4 2.05863 0.00841 0.00000 0.00979 0.00979 2.06842 R5 4.22483 -0.03365 0.00000 0.02633 0.02580 4.25063 R6 2.06011 0.00813 0.00000 0.01000 0.01000 2.07011 R7 2.66470 -0.01204 0.00000 -0.02671 -0.02680 2.63790 R8 2.05713 0.00819 0.00000 0.00855 0.00881 2.06594 R9 3.98826 -0.02707 0.00000 -0.01999 -0.02104 3.96722 R10 2.06126 0.00787 0.00000 0.01030 0.01030 2.07156 R11 2.10013 -0.00328 0.00000 -0.00848 -0.00848 2.09166 R12 4.75155 -0.00007 0.00000 0.01053 0.01112 4.76266 R13 2.09004 -0.00338 0.00000 -0.00794 -0.00794 2.08210 R14 2.09241 -0.00312 0.00000 -0.00709 -0.00709 2.08532 R15 2.67286 -0.00746 0.00000 -0.03322 -0.03458 2.63828 R16 2.08860 -0.00303 0.00000 -0.00880 -0.00880 2.07980 R17 2.09080 -0.00286 0.00000 -0.00831 -0.00831 2.08250 A1 2.02058 0.01024 0.00000 0.04166 0.04146 2.06203 A2 1.99882 0.00590 0.00000 0.03424 0.02902 2.02784 A3 1.93930 0.00030 0.00000 0.03734 0.03207 1.97137 A4 2.04264 0.00869 0.00000 0.03635 0.03368 2.07632 A5 1.75292 -0.01565 0.00000 -0.04334 -0.04305 1.70987 A6 2.03393 0.00688 0.00000 0.04322 0.03933 2.07326 A7 1.84647 0.00057 0.00000 -0.01716 -0.01621 1.83025 A8 1.95329 -0.00052 0.00000 0.02065 0.01682 1.97011 A9 1.78983 -0.00538 0.00000 -0.07852 -0.07751 1.71231 A10 2.03213 0.00422 0.00000 0.04225 0.04058 2.07271 A11 1.83127 -0.01777 0.00000 -0.06280 -0.06174 1.76953 A12 2.03834 0.00837 0.00000 0.03786 0.03160 2.06994 A13 1.94254 -0.00157 0.00000 0.01399 0.01274 1.95528 A14 1.85583 -0.00776 0.00000 -0.07467 -0.07438 1.78145 A15 2.01376 0.00985 0.00000 0.03076 0.02985 2.04361 A16 1.93707 0.00095 0.00000 0.03169 0.02775 1.96483 A17 1.99814 0.00573 0.00000 0.03889 0.03555 2.03368 A18 1.84411 -0.00950 0.00000 -0.08145 -0.08190 1.76221 A19 1.85233 -0.00806 0.00000 -0.07147 -0.07127 1.78106 A20 1.79505 0.00565 0.00000 0.02788 0.02726 1.82231 A21 1.59397 -0.01009 0.00000 -0.11092 -0.10995 1.48402 A22 1.61928 -0.00926 0.00000 -0.04409 -0.04272 1.57656 A23 2.23744 0.00674 0.00000 0.02731 0.02486 2.26230 A24 1.93988 0.00286 0.00000 0.02973 0.02364 1.96352 A25 2.01924 0.00528 0.00000 0.03744 0.03759 2.05683 A26 1.99211 0.00133 0.00000 0.03292 0.03198 2.02409 A27 1.92717 0.00279 0.00000 0.00687 0.00419 1.93136 A28 1.76698 -0.00862 0.00000 -0.07413 -0.07140 1.69558 A29 1.75755 -0.00863 0.00000 -0.08147 -0.08011 1.67744 A30 2.03552 0.00654 0.00000 0.04217 0.04021 2.07573 A31 2.01149 0.00279 0.00000 0.03870 0.03743 2.04892 A32 1.92782 0.00131 0.00000 0.03204 0.02487 1.95270 D1 3.04359 -0.00244 0.00000 -0.03331 -0.03407 3.00951 D2 1.05614 0.00318 0.00000 -0.00051 -0.00028 1.05587 D3 -0.86042 0.01628 0.00000 0.10173 0.10372 -0.75670 D4 0.75207 -0.01961 0.00000 -0.16859 -0.17041 0.58166 D5 -1.23538 -0.01399 0.00000 -0.13579 -0.13661 -1.37199 D6 3.13124 -0.00089 0.00000 -0.03355 -0.03262 3.09863 D7 -0.00946 -0.00030 0.00000 -0.02584 -0.02580 -0.03526 D8 -2.31890 -0.01896 0.00000 -0.14324 -0.14411 -2.46301 D9 2.30980 0.01872 0.00000 0.10340 0.10467 2.41447 D10 0.00035 0.00005 0.00000 -0.01400 -0.01364 -0.01328 D11 -0.97613 0.00440 0.00000 0.10158 0.10004 -0.87610 D12 3.13998 0.00037 0.00000 0.09198 0.09182 -3.05138 D13 1.15747 0.00409 0.00000 0.10410 0.10162 1.25910 D14 -3.10836 0.00156 0.00000 0.08746 0.08738 -3.02098 D15 1.00775 -0.00247 0.00000 0.07785 0.07916 1.08692 D16 -0.97476 0.00125 0.00000 0.08997 0.08897 -0.88579 D17 1.12565 0.00425 0.00000 0.10539 0.10556 1.23121 D18 -1.04142 0.00023 0.00000 0.09579 0.09734 -0.94408 D19 -3.02393 0.00394 0.00000 0.10791 0.10715 -2.91678 D20 -3.07003 -0.00321 0.00000 0.01491 0.01556 -3.05446 D21 -0.78952 0.01397 0.00000 0.13289 0.13478 -0.65474 D22 -1.19003 0.00178 0.00000 0.01206 0.01156 -1.17847 D23 1.09048 0.01896 0.00000 0.13005 0.13077 1.22125 D24 0.85939 -0.01580 0.00000 -0.10465 -0.10657 0.75282 D25 3.13990 0.00138 0.00000 0.01333 0.01264 -3.13065 D26 -3.10692 -0.00157 0.00000 0.06989 0.06888 -3.03804 D27 -1.04559 -0.00665 0.00000 0.03122 0.03390 -1.01169 D28 1.05183 -0.00599 0.00000 0.05048 0.05082 1.10265 D29 1.00608 0.00227 0.00000 0.09853 0.09499 1.10108 D30 3.06741 -0.00281 0.00000 0.05986 0.06001 3.12743 D31 -1.11835 -0.00215 0.00000 0.07912 0.07693 -1.04142 D32 -0.02519 -0.00123 0.00000 -0.08735 -0.08821 -0.11340 D33 1.97829 -0.00612 0.00000 -0.15091 -0.15222 1.82607 D34 -2.00164 0.00608 0.00000 -0.01271 -0.01201 -2.01365 D35 -0.03144 0.00018 0.00000 -0.13169 -0.13266 -0.16410 D36 1.97203 -0.00472 0.00000 -0.19525 -0.19667 1.77537 D37 -2.00790 0.00749 0.00000 -0.05705 -0.05646 -2.06435 D38 -2.02610 0.00415 0.00000 -0.02448 -0.02412 -2.05021 D39 -0.02262 -0.00074 0.00000 -0.08803 -0.08812 -0.11074 D40 2.28063 0.01147 0.00000 0.05017 0.05209 2.33272 D41 1.97299 -0.00682 0.00000 -0.14055 -0.14210 1.83089 D42 -2.30672 -0.01172 0.00000 -0.20411 -0.20611 -2.51282 D43 -0.00346 0.00049 0.00000 -0.06590 -0.06590 -0.06936 Item Value Threshold Converged? Maximum Force 0.033649 0.000450 NO RMS Force 0.009494 0.000300 NO Maximum Displacement 0.264516 0.001800 NO RMS Displacement 0.063933 0.001200 NO Predicted change in Energy=-3.158568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275783 1.006939 1.125783 2 6 0 0.081754 0.776327 0.923513 3 6 0 -0.781997 3.358918 0.929700 4 6 0 -1.740510 2.359842 1.107694 5 1 0 -1.764776 0.392754 1.906883 6 1 0 -2.518893 2.552010 1.870794 7 1 0 -1.094117 4.404691 0.993959 8 1 0 0.473097 -0.236979 1.058139 9 6 0 0.304323 3.214825 2.720361 10 1 0 0.985631 4.075118 2.622011 11 1 0 -0.479355 3.381339 3.479206 12 6 0 0.861000 1.934925 2.687013 13 1 0 1.932365 1.826068 2.459833 14 1 0 0.528989 1.217427 3.454730 15 1 0 0.599130 1.331196 0.133282 16 1 0 -0.001148 3.208498 0.175147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391762 0.000000 3 C 2.411239 2.723211 0.000000 4 C 1.430610 2.421175 1.395915 0.000000 5 H 1.107454 2.126928 3.273968 2.123377 0.000000 6 H 2.118398 3.288428 2.133909 1.106856 2.287440 7 H 3.405157 3.814795 1.093247 2.147595 4.168795 8 H 2.147205 1.094561 3.810805 3.412622 2.474875 9 C 3.148678 3.037181 2.099362 2.740991 3.592632 10 H 4.094681 3.818888 2.549778 3.559097 4.651446 11 H 3.436665 3.692221 2.567504 2.873680 3.613329 12 C 2.804360 2.249334 2.795594 3.072891 3.143501 13 H 3.569715 2.624308 3.472563 3.950089 4.003622 14 H 2.953895 2.607997 3.560961 3.458947 2.887434 15 H 2.146042 1.095455 2.579428 2.735234 3.100707 16 H 2.715743 2.546051 1.096222 2.148311 3.746693 6 7 8 9 10 6 H 0.000000 7 H 2.496248 0.000000 8 H 4.170237 4.899528 0.000000 9 C 3.021860 2.520293 3.834895 0.000000 10 H 3.894339 2.661677 4.615470 1.101797 0.000000 11 H 2.726627 2.757106 4.456563 1.103505 1.833657 12 C 3.531386 3.576123 2.742420 1.396118 2.144804 13 H 4.548368 4.237650 2.889700 2.155700 2.445574 14 H 3.685044 4.341488 2.803938 2.139947 3.011369 15 H 3.772453 3.613062 1.824943 3.213712 3.724548 16 H 3.105678 1.815465 3.588299 2.563487 2.777032 11 12 13 14 15 11 H 0.000000 12 C 2.125143 0.000000 13 H 3.045387 1.100583 0.000000 14 H 2.387440 1.102010 1.824754 0.000000 15 H 4.069573 2.637159 2.726766 3.324136 0.000000 16 H 3.342957 2.945293 3.296873 3.873121 1.971382 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462223 0.267545 -0.384884 2 6 0 -0.925104 1.195484 0.502491 3 6 0 0.034608 -1.351474 0.591001 4 6 0 -0.979123 -1.077861 -0.328817 5 1 0 -1.631928 0.622673 -1.420036 6 1 0 -0.872327 -1.533166 -1.332023 7 1 0 0.481382 -2.349222 0.600017 8 1 0 -1.190600 2.251418 0.390331 9 6 0 1.636698 -0.265911 -0.222745 10 1 0 2.458509 -0.574138 0.443273 11 1 0 1.723456 -0.704732 -1.231523 12 6 0 1.217737 1.064769 -0.168815 13 1 0 1.643107 1.726078 0.601259 14 1 0 1.072813 1.589948 -1.126734 15 1 0 -0.777784 0.902060 1.547584 16 1 0 -0.042186 -0.926232 1.598461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4507480 3.6076135 2.4557517 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5316440552 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.152060057562 A.U. after 14 cycles Convg = 0.5482D-08 -V/T = 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019635602 0.034090394 0.032574319 2 6 -0.018035402 -0.007182962 -0.009305817 3 6 -0.020511816 0.004240624 -0.009915446 4 6 0.034321275 -0.018915413 0.033767693 5 1 -0.009354407 -0.010910019 -0.015675303 6 1 -0.013763421 0.003865588 -0.016429620 7 1 -0.000206559 0.006122277 0.006295597 8 1 0.004483509 -0.000805410 0.008516019 9 6 0.008335315 -0.017392707 0.001701625 10 1 -0.005618787 0.001656935 -0.013103218 11 1 -0.007470054 0.002325571 -0.009425346 12 6 0.002410632 0.007564499 0.005684227 13 1 -0.003504902 -0.003105200 -0.011243625 14 1 -0.006602141 -0.006339784 -0.010060375 15 1 0.007414180 0.004423017 0.003350109 16 1 0.008466977 0.000362591 0.003269160 ------------------------------------------------------------------- Cartesian Forces: Max 0.034321275 RMS 0.013470780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021546862 RMS 0.006165172 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09125 0.00110 0.00429 0.00825 0.01250 Eigenvalues --- 0.01462 0.01937 0.02462 0.02911 0.03024 Eigenvalues --- 0.03170 0.03502 0.03760 0.03924 0.04186 Eigenvalues --- 0.04339 0.05010 0.05206 0.05502 0.05838 Eigenvalues --- 0.06499 0.06939 0.07239 0.08006 0.09181 Eigenvalues --- 0.09510 0.14983 0.17990 0.24819 0.27037 Eigenvalues --- 0.30406 0.31092 0.31164 0.32172 0.33054 Eigenvalues --- 0.34052 0.36221 0.37508 0.38928 0.41864 Eigenvalues --- 0.42759 0.45360 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 D20 1 0.64392 0.56208 0.19118 0.15119 0.13469 R15 D40 D21 R1 D42 1 -0.13216 0.12601 0.12557 -0.11115 -0.10892 RFO step: Lambda0=1.614790082D-03 Lambda=-3.64662149D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.05377421 RMS(Int)= 0.00334565 Iteration 2 RMS(Cart)= 0.00282412 RMS(Int)= 0.00200330 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00200329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00200329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63005 -0.00996 0.00000 -0.03772 -0.03737 2.59268 R2 2.70346 -0.01397 0.00000 -0.01956 -0.01841 2.68505 R3 2.09279 -0.00087 0.00000 -0.00639 -0.00639 2.08639 R4 2.06842 0.00340 0.00000 0.00546 0.00546 2.07387 R5 4.25063 -0.02155 0.00000 -0.07072 -0.07148 4.17914 R6 2.07011 0.00333 0.00000 0.00574 0.00574 2.07584 R7 2.63790 -0.00786 0.00000 -0.03044 -0.02965 2.60825 R8 2.06594 0.00390 0.00000 0.00484 0.00505 2.07099 R9 3.96722 -0.01557 0.00000 0.00773 0.00775 3.97497 R10 2.07156 0.00373 0.00000 0.00702 0.00702 2.07858 R11 2.09166 -0.00098 0.00000 -0.00744 -0.00744 2.08422 R12 4.76266 0.00083 0.00000 0.03678 0.03670 4.79936 R13 2.08210 -0.00101 0.00000 -0.00449 -0.00449 2.07761 R14 2.08532 -0.00083 0.00000 -0.00421 -0.00421 2.08111 R15 2.63828 -0.00388 0.00000 -0.03415 -0.03528 2.60300 R16 2.07980 -0.00078 0.00000 -0.00387 -0.00387 2.07593 R17 2.08250 -0.00089 0.00000 -0.00460 -0.00460 2.07789 A1 2.06203 0.00539 0.00000 0.02961 0.02841 2.09044 A2 2.02784 0.00349 0.00000 0.03558 0.03044 2.05828 A3 1.97137 0.00049 0.00000 0.03559 0.03005 2.00143 A4 2.07632 0.00417 0.00000 0.02583 0.02390 2.10022 A5 1.70987 -0.00755 0.00000 -0.02358 -0.02200 1.68787 A6 2.07326 0.00337 0.00000 0.03090 0.02728 2.10054 A7 1.83025 0.00001 0.00000 -0.01736 -0.01741 1.81285 A8 1.97011 -0.00002 0.00000 0.01746 0.01412 1.98422 A9 1.71231 -0.00502 0.00000 -0.08566 -0.08544 1.62687 A10 2.07271 0.00190 0.00000 0.02737 0.02603 2.09873 A11 1.76953 -0.01005 0.00000 -0.04819 -0.04722 1.72231 A12 2.06994 0.00381 0.00000 0.02428 0.01902 2.08896 A13 1.95528 0.00006 0.00000 0.02423 0.02258 1.97786 A14 1.78145 -0.00612 0.00000 -0.08758 -0.08733 1.69413 A15 2.04361 0.00580 0.00000 0.03311 0.03223 2.07584 A16 1.96483 0.00114 0.00000 0.04125 0.03563 2.00046 A17 2.03368 0.00311 0.00000 0.03354 0.02742 2.06110 A18 1.76221 -0.00740 0.00000 -0.09650 -0.09605 1.66616 A19 1.78106 -0.00548 0.00000 -0.07453 -0.07464 1.70641 A20 1.82231 0.00368 0.00000 0.02835 0.02840 1.85072 A21 1.48402 -0.00705 0.00000 -0.08820 -0.08719 1.39683 A22 1.57656 -0.00619 0.00000 -0.07847 -0.07772 1.49883 A23 2.26230 0.00403 0.00000 0.02516 0.02520 2.28750 A24 1.96352 0.00153 0.00000 0.02432 0.01701 1.98053 A25 2.05683 0.00367 0.00000 0.03825 0.03662 2.09344 A26 2.02409 0.00099 0.00000 0.03465 0.03357 2.05766 A27 1.93136 0.00125 0.00000 0.01106 0.00999 1.94135 A28 1.69558 -0.00518 0.00000 -0.06955 -0.06839 1.62718 A29 1.67744 -0.00624 0.00000 -0.07910 -0.07757 1.59987 A30 2.07573 0.00348 0.00000 0.02975 0.02807 2.10381 A31 2.04892 0.00222 0.00000 0.03281 0.03107 2.07999 A32 1.95270 0.00056 0.00000 0.02445 0.01838 1.97108 D1 3.00951 -0.00142 0.00000 -0.02641 -0.02620 2.98331 D2 1.05587 0.00193 0.00000 0.00021 0.00073 1.05660 D3 -0.75670 0.01142 0.00000 0.10637 0.10783 -0.64887 D4 0.58166 -0.01451 0.00000 -0.17950 -0.18066 0.40099 D5 -1.37199 -0.01116 0.00000 -0.15288 -0.15373 -1.52572 D6 3.09863 -0.00167 0.00000 -0.04673 -0.04663 3.05200 D7 -0.03526 0.00008 0.00000 0.00671 0.00646 -0.02880 D8 -2.46301 -0.01362 0.00000 -0.14165 -0.14351 -2.60652 D9 2.41447 0.01386 0.00000 0.15517 0.15631 2.57078 D10 -0.01328 0.00015 0.00000 0.00681 0.00634 -0.00694 D11 -0.87610 0.00224 0.00000 0.02120 0.02046 -0.85563 D12 -3.05138 0.00056 0.00000 0.02045 0.02097 -3.03041 D13 1.25910 0.00199 0.00000 0.02164 0.01996 1.27906 D14 -3.02098 0.00076 0.00000 0.00854 0.00880 -3.01218 D15 1.08692 -0.00092 0.00000 0.00779 0.00931 1.09623 D16 -0.88579 0.00052 0.00000 0.00898 0.00830 -0.87749 D17 1.23121 0.00262 0.00000 0.02625 0.02637 1.25757 D18 -0.94408 0.00094 0.00000 0.02550 0.02687 -0.91721 D19 -2.91678 0.00238 0.00000 0.02669 0.02587 -2.89092 D20 -3.05446 -0.00197 0.00000 0.02991 0.02967 -3.02480 D21 -0.65474 0.01154 0.00000 0.18727 0.18825 -0.46649 D22 -1.17847 0.00133 0.00000 0.02880 0.02756 -1.15091 D23 1.22125 0.01484 0.00000 0.18616 0.18615 1.40740 D24 0.75282 -0.01112 0.00000 -0.09906 -0.10056 0.65226 D25 -3.13065 0.00239 0.00000 0.05830 0.05803 -3.07261 D26 -3.03804 -0.00152 0.00000 -0.01984 -0.02022 -3.05826 D27 -1.01169 -0.00410 0.00000 -0.04975 -0.04569 -1.05738 D28 1.10265 -0.00385 0.00000 -0.03184 -0.03000 1.07265 D29 1.10108 0.00051 0.00000 0.00531 0.00176 1.10284 D30 3.12743 -0.00207 0.00000 -0.02461 -0.02371 3.10372 D31 -1.04142 -0.00183 0.00000 -0.00669 -0.00802 -1.04944 D32 -0.11340 -0.00119 0.00000 -0.00503 -0.00474 -0.11814 D33 1.82607 -0.00485 0.00000 -0.06882 -0.06935 1.75672 D34 -2.01365 0.00458 0.00000 0.06865 0.06933 -1.94432 D35 -0.16410 0.00000 0.00000 0.00131 0.00147 -0.16264 D36 1.77537 -0.00366 0.00000 -0.06248 -0.06314 1.71222 D37 -2.06435 0.00577 0.00000 0.07499 0.07554 -1.98881 D38 -2.05021 0.00370 0.00000 0.07634 0.07754 -1.97268 D39 -0.11074 0.00004 0.00000 0.01254 0.01293 -0.09782 D40 2.33272 0.00947 0.00000 0.15002 0.15161 2.48433 D41 1.83089 -0.00503 0.00000 -0.06107 -0.06163 1.76926 D42 -2.51282 -0.00869 0.00000 -0.12486 -0.12624 -2.63906 D43 -0.06936 0.00073 0.00000 0.01261 0.01244 -0.05692 Item Value Threshold Converged? Maximum Force 0.021547 0.000450 NO RMS Force 0.006165 0.000300 NO Maximum Displacement 0.177143 0.001800 NO RMS Displacement 0.054029 0.001200 NO Predicted change in Energy=-2.351342D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240643 1.028853 1.183280 2 6 0 0.087715 0.767101 0.961240 3 6 0 -0.804273 3.389748 0.943720 4 6 0 -1.709258 2.369990 1.158468 5 1 0 -1.792097 0.360537 1.867550 6 1 0 -2.568206 2.568867 1.821104 7 1 0 -1.120594 4.435579 1.028677 8 1 0 0.488500 -0.241606 1.123328 9 6 0 0.321253 3.192505 2.709745 10 1 0 0.955739 4.071838 2.528271 11 1 0 -0.493163 3.379668 3.427036 12 6 0 0.869603 1.929461 2.672477 13 1 0 1.916459 1.784035 2.372942 14 1 0 0.519559 1.171808 3.388363 15 1 0 0.653506 1.353695 0.224716 16 1 0 0.025610 3.241820 0.237132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371988 0.000000 3 C 2.412806 2.770239 0.000000 4 C 1.420867 2.416043 1.380226 0.000000 5 H 1.104071 2.126119 3.317436 2.132501 0.000000 6 H 2.130935 3.322596 2.134270 1.102919 2.341201 7 H 3.412344 3.862937 1.095919 2.151750 4.214331 8 H 2.146531 1.097447 3.858789 3.413474 2.473371 9 C 3.074249 2.999065 2.103462 2.684393 3.632572 10 H 3.986584 3.759034 2.464485 3.445991 4.664859 11 H 3.334591 3.639103 2.502748 2.764912 3.637909 12 C 2.735314 2.211506 2.814764 3.022716 3.192816 13 H 3.457296 2.524156 3.467473 3.868348 4.004392 14 H 2.825091 2.498240 3.556412 3.372788 2.883537 15 H 2.147596 1.098490 2.605302 2.736311 3.109057 16 H 2.719526 2.579230 1.099935 2.149120 3.776787 6 7 8 9 10 6 H 0.000000 7 H 2.491613 0.000000 8 H 4.210594 4.947140 0.000000 9 C 3.086677 2.539713 3.786530 0.000000 10 H 3.895792 2.586938 4.560479 1.099423 0.000000 11 H 2.746310 2.694577 4.402767 1.101276 1.840162 12 C 3.598917 3.597719 2.694185 1.377446 2.148951 13 H 4.586143 4.249873 2.775577 2.154509 2.486192 14 H 3.733948 4.348611 2.670035 2.140810 3.056172 15 H 3.795329 3.645790 1.838400 3.109177 3.575753 16 H 3.112832 1.834499 3.624068 2.490713 2.608330 11 12 13 14 15 11 H 0.000000 12 C 2.128283 0.000000 13 H 3.076270 1.098535 0.000000 14 H 2.429351 1.099574 1.832276 0.000000 15 H 3.959074 2.523834 2.528857 3.171701 0.000000 16 H 3.234752 2.892321 3.203456 3.802525 1.989830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435429 0.190695 -0.358165 2 6 0 -0.975412 1.153358 0.504399 3 6 0 0.131508 -1.384938 0.581902 4 6 0 -0.885152 -1.118503 -0.312770 5 1 0 -1.777578 0.512439 -1.357358 6 1 0 -0.877092 -1.647297 -1.280624 7 1 0 0.645857 -2.352433 0.560991 8 1 0 -1.282840 2.199746 0.382123 9 6 0 1.617890 -0.150630 -0.249785 10 1 0 2.414870 -0.468934 0.437410 11 1 0 1.673928 -0.631029 -1.239172 12 6 0 1.126058 1.134346 -0.184240 13 1 0 1.457167 1.819011 0.608464 14 1 0 0.859187 1.654290 -1.115637 15 1 0 -0.704515 0.890647 1.536037 16 1 0 0.114240 -0.922405 1.579710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4026593 3.7710155 2.4966489 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1950803864 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.128499016752 A.U. after 14 cycles Convg = 0.4468D-08 -V/T = 1.0060 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003755971 0.018876015 0.023790553 2 6 -0.002298055 -0.008128799 -0.012982921 3 6 -0.012037780 0.004565404 -0.014082139 4 6 0.016775247 -0.009928216 0.023279905 5 1 -0.006762856 -0.007370180 -0.011358201 6 1 -0.009937713 0.002018078 -0.011989582 7 1 -0.000167701 0.002792244 0.004249260 8 1 0.002081330 0.000533045 0.005249650 9 6 0.006514802 -0.004098425 0.006964102 10 1 -0.002641146 0.000844040 -0.008632407 11 1 -0.004917989 0.001391820 -0.005273781 12 6 0.007829896 0.000398650 0.008530331 13 1 -0.001580545 -0.001007090 -0.007289484 14 1 -0.004798135 -0.003915148 -0.005459197 15 1 0.004213931 0.001462198 0.002415447 16 1 0.003970742 0.001566364 0.002588465 ------------------------------------------------------------------- Cartesian Forces: Max 0.023790553 RMS 0.008599387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009818726 RMS 0.003299161 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09122 0.00114 0.00420 0.00822 0.01151 Eigenvalues --- 0.01477 0.01848 0.02454 0.02813 0.02984 Eigenvalues --- 0.03065 0.03410 0.03738 0.03792 0.04140 Eigenvalues --- 0.04258 0.04965 0.05177 0.05262 0.05759 Eigenvalues --- 0.06362 0.06809 0.06983 0.07850 0.09077 Eigenvalues --- 0.09261 0.14807 0.17653 0.24808 0.26980 Eigenvalues --- 0.30332 0.31091 0.31164 0.32153 0.33049 Eigenvalues --- 0.34050 0.36084 0.37396 0.38928 0.41827 Eigenvalues --- 0.42750 0.45363 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 D20 1 0.64530 0.55923 0.19572 0.14929 0.13553 D21 D40 R15 D42 R1 1 0.13360 0.13014 -0.12861 -0.11305 -0.10444 RFO step: Lambda0=1.047175202D-05 Lambda=-1.93442079D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06695900 RMS(Int)= 0.00631844 Iteration 2 RMS(Cart)= 0.00559330 RMS(Int)= 0.00190706 Iteration 3 RMS(Cart)= 0.00004234 RMS(Int)= 0.00190631 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00190631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59268 0.00489 0.00000 0.04566 0.04626 2.63894 R2 2.68505 -0.00469 0.00000 -0.05346 -0.05257 2.63248 R3 2.08639 0.00080 0.00000 -0.00619 -0.00619 2.08020 R4 2.07387 0.00105 0.00000 0.00021 0.00021 2.07409 R5 4.17914 -0.00637 0.00000 -0.08986 -0.09022 4.08893 R6 2.07584 0.00133 0.00000 0.00148 0.00148 2.07733 R7 2.60825 0.00073 0.00000 0.01561 0.01590 2.62415 R8 2.07099 0.00095 0.00000 0.00462 0.00509 2.07607 R9 3.97497 -0.00307 0.00000 -0.02944 -0.02937 3.94560 R10 2.07858 0.00112 0.00000 0.00198 0.00198 2.08055 R11 2.08422 0.00090 0.00000 -0.00435 -0.00435 2.07986 R12 4.79936 0.00190 0.00000 0.01619 0.01575 4.81511 R13 2.07761 0.00058 0.00000 0.00037 0.00037 2.07798 R14 2.08111 0.00044 0.00000 -0.00144 -0.00144 2.07967 R15 2.60300 0.00479 0.00000 0.03245 0.03155 2.63455 R16 2.07593 0.00061 0.00000 -0.00064 -0.00064 2.07529 R17 2.07789 0.00067 0.00000 -0.00047 -0.00047 2.07742 A1 2.09044 0.00206 0.00000 0.01542 0.01402 2.10446 A2 2.05828 0.00203 0.00000 0.01817 0.01024 2.06852 A3 2.00143 0.00035 0.00000 0.05986 0.05266 2.05409 A4 2.10022 0.00171 0.00000 0.00046 -0.00080 2.09942 A5 1.68787 -0.00220 0.00000 0.02275 0.02460 1.71247 A6 2.10054 0.00133 0.00000 0.01638 0.01639 2.11694 A7 1.81285 -0.00028 0.00000 -0.01222 -0.01282 1.80003 A8 1.98422 -0.00011 0.00000 0.01795 0.01605 2.00027 A9 1.62687 -0.00387 0.00000 -0.08833 -0.08894 1.53793 A10 2.09873 0.00093 0.00000 -0.00729 -0.00815 2.09059 A11 1.72231 -0.00312 0.00000 -0.00224 -0.00114 1.72117 A12 2.08896 0.00186 0.00000 0.02293 0.02153 2.11049 A13 1.97786 0.00001 0.00000 0.02044 0.01993 1.99779 A14 1.69413 -0.00482 0.00000 -0.09434 -0.09417 1.59996 A15 2.07584 0.00238 0.00000 0.02238 0.02011 2.09594 A16 2.00046 0.00044 0.00000 0.05662 0.04902 2.04948 A17 2.06110 0.00192 0.00000 0.02330 0.01484 2.07594 A18 1.66616 -0.00414 0.00000 -0.08116 -0.08099 1.58517 A19 1.70641 -0.00365 0.00000 -0.05631 -0.05632 1.65009 A20 1.85072 0.00224 0.00000 0.03553 0.03533 1.88604 A21 1.39683 -0.00373 0.00000 -0.05971 -0.05877 1.33805 A22 1.49883 -0.00359 0.00000 -0.06562 -0.06491 1.43392 A23 2.28750 0.00209 0.00000 0.03430 0.03387 2.32136 A24 1.98053 0.00081 0.00000 0.02966 0.02560 2.00613 A25 2.09344 0.00143 0.00000 0.00875 0.00796 2.10141 A26 2.05766 0.00076 0.00000 0.01771 0.01777 2.07543 A27 1.94135 -0.00051 0.00000 -0.01659 -0.01768 1.92367 A28 1.62718 -0.00263 0.00000 -0.03857 -0.03810 1.58909 A29 1.59987 -0.00252 0.00000 -0.03383 -0.03337 1.56650 A30 2.10381 0.00175 0.00000 0.00182 -0.00010 2.10371 A31 2.07999 0.00075 0.00000 0.00532 0.00460 2.08458 A32 1.97108 0.00038 0.00000 0.04266 0.04088 2.01195 D1 2.98331 -0.00048 0.00000 -0.01182 -0.01204 2.97127 D2 1.05660 0.00074 0.00000 -0.01241 -0.01275 1.04385 D3 -0.64887 0.00636 0.00000 0.07439 0.07406 -0.57481 D4 0.40099 -0.00910 0.00000 -0.20999 -0.20970 0.19129 D5 -1.52572 -0.00788 0.00000 -0.21058 -0.21041 -1.73613 D6 3.05200 -0.00226 0.00000 -0.12378 -0.12360 2.92840 D7 -0.02880 0.00025 0.00000 0.00875 0.00835 -0.02044 D8 -2.60652 -0.00863 0.00000 -0.17795 -0.18134 -2.78786 D9 2.57078 0.00909 0.00000 0.18864 0.19165 2.76243 D10 -0.00694 0.00021 0.00000 0.00194 0.00196 -0.00499 D11 -0.85563 0.00145 0.00000 0.02898 0.02795 -0.82768 D12 -3.03041 0.00100 0.00000 0.05223 0.05169 -2.97872 D13 1.27906 0.00094 0.00000 0.01407 0.01345 1.29251 D14 -3.01218 0.00052 0.00000 0.02370 0.02364 -2.98855 D15 1.09623 0.00007 0.00000 0.04695 0.04738 1.14360 D16 -0.87749 0.00001 0.00000 0.00879 0.00914 -0.86835 D17 1.25757 0.00184 0.00000 0.03361 0.03268 1.29025 D18 -0.91721 0.00139 0.00000 0.05685 0.05642 -0.86079 D19 -2.89092 0.00133 0.00000 0.01870 0.01818 -2.87274 D20 -3.02480 -0.00012 0.00000 0.01702 0.01710 -3.00770 D21 -0.46649 0.00860 0.00000 0.22075 0.22059 -0.24589 D22 -1.15091 0.00110 0.00000 0.04178 0.04183 -1.10909 D23 1.40740 0.00982 0.00000 0.24551 0.24532 1.65272 D24 0.65226 -0.00602 0.00000 -0.06496 -0.06509 0.58718 D25 -3.07261 0.00270 0.00000 0.13877 0.13841 -2.93420 D26 -3.05826 -0.00092 0.00000 -0.04315 -0.04355 -3.10181 D27 -1.05738 -0.00151 0.00000 -0.03799 -0.03551 -1.09290 D28 1.07265 -0.00147 0.00000 -0.03039 -0.02899 1.04366 D29 1.10284 -0.00088 0.00000 -0.04235 -0.04424 1.05860 D30 3.10372 -0.00147 0.00000 -0.03720 -0.03621 3.06751 D31 -1.04944 -0.00142 0.00000 -0.02960 -0.02968 -1.07912 D32 -0.11814 0.00004 0.00000 0.00008 0.00005 -0.11809 D33 1.75672 -0.00273 0.00000 -0.06139 -0.06180 1.69492 D34 -1.94432 0.00317 0.00000 0.05136 0.05144 -1.89289 D35 -0.16264 0.00039 0.00000 0.01679 0.01668 -0.14595 D36 1.71222 -0.00238 0.00000 -0.04468 -0.04516 1.66706 D37 -1.98881 0.00351 0.00000 0.06807 0.06807 -1.92074 D38 -1.97268 0.00300 0.00000 0.07274 0.07336 -1.89931 D39 -0.09782 0.00023 0.00000 0.01127 0.01152 -0.08630 D40 2.48433 0.00613 0.00000 0.12402 0.12475 2.60908 D41 1.76926 -0.00262 0.00000 -0.03747 -0.03765 1.73161 D42 -2.63906 -0.00539 0.00000 -0.09894 -0.09950 -2.73856 D43 -0.05692 0.00050 0.00000 0.01381 0.01374 -0.04318 Item Value Threshold Converged? Maximum Force 0.009819 0.000450 NO RMS Force 0.003299 0.000300 NO Maximum Displacement 0.227350 0.001800 NO RMS Displacement 0.069923 0.001200 NO Predicted change in Energy=-1.399828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251069 1.052034 1.233837 2 6 0 0.099055 0.767701 1.018327 3 6 0 -0.824047 3.410603 0.982178 4 6 0 -1.712053 2.366251 1.203760 5 1 0 -1.868628 0.305138 1.755869 6 1 0 -2.670788 2.578698 1.700796 7 1 0 -1.166887 4.449345 1.084256 8 1 0 0.487676 -0.242709 1.199108 9 6 0 0.355307 3.186158 2.690440 10 1 0 0.954319 4.065161 2.411696 11 1 0 -0.467950 3.389072 3.392011 12 6 0 0.918302 1.911053 2.662549 13 1 0 1.938680 1.759808 2.285740 14 1 0 0.559774 1.146618 3.366545 15 1 0 0.709425 1.377849 0.337465 16 1 0 0.048594 3.281120 0.323473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396469 0.000000 3 C 2.410089 2.799706 0.000000 4 C 1.393046 2.422779 1.388641 0.000000 5 H 1.100795 2.151677 3.366550 2.139515 0.000000 6 H 2.136436 3.378980 2.149170 1.100615 2.411549 7 H 3.401644 3.893771 1.098610 2.156564 4.256519 8 H 2.168133 1.097560 3.887720 3.412551 2.482396 9 C 3.042470 2.951366 2.087921 2.675153 3.757604 10 H 3.915357 3.680515 2.373722 3.384515 4.747306 11 H 3.276086 3.581544 2.436096 2.717057 3.761583 12 C 2.735928 2.163766 2.847468 3.042044 3.341858 13 H 3.432484 2.444347 3.472328 3.855684 4.110040 14 H 2.799383 2.422801 3.567323 3.365463 3.033068 15 H 2.180178 1.099275 2.626648 2.755170 3.131923 16 H 2.736186 2.608187 1.100981 2.170661 3.818896 6 7 8 9 10 6 H 0.000000 7 H 2.478136 0.000000 8 H 4.264731 4.976559 0.000000 9 C 3.241243 2.548048 3.741487 0.000000 10 H 3.982004 2.531642 4.499541 1.099618 0.000000 11 H 2.892993 2.634089 4.348779 1.100513 1.854983 12 C 3.775220 3.644440 2.639278 1.394142 2.168964 13 H 4.718044 4.280388 2.701158 2.169176 2.509877 14 H 3.906675 4.370150 2.575502 2.158390 3.096013 15 H 3.837519 3.675912 1.848732 2.988624 3.403535 16 H 3.128171 1.849577 3.657445 2.388645 2.407433 11 12 13 14 15 11 H 0.000000 12 C 2.153683 0.000000 13 H 3.109696 1.098195 0.000000 14 H 2.466874 1.099325 1.856212 0.000000 15 H 3.842068 2.394567 2.335109 3.041577 0.000000 16 H 3.113582 2.846884 3.120465 3.752025 2.014779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393706 0.365206 -0.321640 2 6 0 -0.753853 1.291426 0.504696 3 6 0 -0.030566 -1.412516 0.567226 4 6 0 -1.041857 -0.982075 -0.281500 5 1 0 -1.909769 0.732528 -1.221920 6 1 0 -1.305836 -1.601139 -1.152378 7 1 0 0.329573 -2.448580 0.505464 8 1 0 -0.916746 2.367208 0.360488 9 6 0 1.560389 -0.361788 -0.283802 10 1 0 2.262825 -0.815771 0.430090 11 1 0 1.491990 -0.872579 -1.256192 12 6 0 1.265640 0.999106 -0.215081 13 1 0 1.666926 1.616432 0.599725 14 1 0 1.011445 1.544020 -1.135390 15 1 0 -0.398332 1.012599 1.506826 16 1 0 0.131643 -0.930874 1.543889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3708903 3.8440443 2.4867057 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2707065591 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115900624156 A.U. after 15 cycles Convg = 0.3016D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022616137 -0.005586853 0.008300023 2 6 -0.014672515 0.004533279 0.001966284 3 6 -0.004728795 -0.000378512 -0.001552588 4 6 0.007797470 0.006788967 0.010363822 5 1 -0.003220566 -0.003608611 -0.006533532 6 1 -0.005013315 0.000959051 -0.006922280 7 1 0.000237031 0.000434151 0.001498362 8 1 -0.000162349 0.000592534 0.002093673 9 6 0.004441665 -0.011013941 -0.002020704 10 1 0.000369630 -0.000540181 -0.001401132 11 1 -0.000371688 0.000367291 -0.001045515 12 6 -0.005475546 0.007499072 -0.000344880 13 1 -0.000352710 0.000479850 -0.000969010 14 1 -0.000472098 -0.000493054 -0.001242192 15 1 -0.000375878 -0.001160307 -0.001342935 16 1 -0.000616473 0.001127264 -0.000847397 ------------------------------------------------------------------- Cartesian Forces: Max 0.022616137 RMS 0.005556501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016484631 RMS 0.002574705 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09090 0.00114 0.00380 0.00821 0.01133 Eigenvalues --- 0.01489 0.01729 0.02455 0.02756 0.02963 Eigenvalues --- 0.02988 0.03441 0.03682 0.03782 0.04131 Eigenvalues --- 0.04334 0.04813 0.04971 0.05075 0.05540 Eigenvalues --- 0.06276 0.06611 0.06787 0.07676 0.08998 Eigenvalues --- 0.09092 0.14614 0.17392 0.25351 0.27235 Eigenvalues --- 0.30281 0.31090 0.31165 0.32164 0.33075 Eigenvalues --- 0.34049 0.35989 0.37326 0.38928 0.41802 Eigenvalues --- 0.42742 0.45428 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 D21 1 -0.64343 -0.55837 -0.19773 -0.14953 -0.13969 D20 D40 R15 D42 R1 1 -0.13573 -0.13294 0.12925 0.11541 0.10547 RFO step: Lambda0=5.916603383D-06 Lambda=-8.61992626D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05815846 RMS(Int)= 0.00423934 Iteration 2 RMS(Cart)= 0.00351637 RMS(Int)= 0.00112256 Iteration 3 RMS(Cart)= 0.00001754 RMS(Int)= 0.00112237 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63894 -0.01648 0.00000 -0.08112 -0.08039 2.55855 R2 2.63248 0.00670 0.00000 0.03366 0.03435 2.66683 R3 2.08020 0.00116 0.00000 -0.00066 -0.00066 2.07954 R4 2.07409 -0.00026 0.00000 0.00673 0.00673 2.08082 R5 4.08893 -0.00445 0.00000 -0.18831 -0.18867 3.90025 R6 2.07733 -0.00002 0.00000 0.00709 0.00709 2.08442 R7 2.62415 -0.00416 0.00000 -0.02494 -0.02496 2.59919 R8 2.07607 -0.00041 0.00000 -0.00165 -0.00138 2.07469 R9 3.94560 -0.00278 0.00000 0.07391 0.07388 4.01948 R10 2.08055 -0.00011 0.00000 0.00201 0.00201 2.08256 R11 2.07986 0.00143 0.00000 -0.00216 -0.00216 2.07770 R12 4.81511 0.00102 0.00000 0.05916 0.05900 4.87412 R13 2.07798 0.00012 0.00000 0.00484 0.00484 2.08282 R14 2.07967 -0.00032 0.00000 0.00093 0.00093 2.08060 R15 2.63455 -0.00967 0.00000 -0.04402 -0.04476 2.58979 R16 2.07529 -0.00006 0.00000 0.00717 0.00717 2.08246 R17 2.07742 -0.00030 0.00000 0.00335 0.00335 2.08078 A1 2.10446 0.00071 0.00000 -0.00258 -0.00268 2.10178 A2 2.06852 0.00047 0.00000 0.03804 0.03363 2.10215 A3 2.05409 -0.00001 0.00000 0.01093 0.00586 2.05996 A4 2.09942 -0.00060 0.00000 -0.00924 -0.00959 2.08984 A5 1.71247 -0.00026 0.00000 0.05500 0.05671 1.76918 A6 2.11694 0.00051 0.00000 0.02142 0.02170 2.13864 A7 1.80003 0.00036 0.00000 -0.03109 -0.03139 1.76864 A8 2.00027 0.00016 0.00000 -0.01670 -0.01695 1.98332 A9 1.53793 -0.00017 0.00000 -0.01398 -0.01588 1.52205 A10 2.09059 0.00052 0.00000 0.00986 0.00944 2.10003 A11 1.72117 -0.00262 0.00000 -0.01298 -0.01335 1.70783 A12 2.11049 -0.00028 0.00000 0.00291 0.00270 2.11319 A13 1.99779 0.00004 0.00000 0.00562 0.00529 2.00308 A14 1.59996 -0.00020 0.00000 -0.02586 -0.02533 1.57463 A15 2.09594 -0.00006 0.00000 0.00566 0.00449 2.10044 A16 2.04948 0.00061 0.00000 0.03016 0.02572 2.07520 A17 2.07594 0.00070 0.00000 0.01494 0.01002 2.08597 A18 1.58517 -0.00120 0.00000 -0.01384 -0.01361 1.57155 A19 1.65009 -0.00058 0.00000 -0.03270 -0.03270 1.61740 A20 1.88604 0.00148 0.00000 0.01719 0.01676 1.90280 A21 1.33805 -0.00052 0.00000 0.00799 0.00829 1.34635 A22 1.43392 -0.00063 0.00000 -0.04776 -0.04746 1.38646 A23 2.32136 0.00110 0.00000 0.01259 0.01185 2.33322 A24 2.00613 0.00046 0.00000 -0.00119 -0.00168 2.00445 A25 2.10141 -0.00005 0.00000 -0.00677 -0.00696 2.09445 A26 2.07543 -0.00029 0.00000 0.02033 0.02072 2.09615 A27 1.92367 0.00104 0.00000 0.00458 0.00330 1.92697 A28 1.58909 -0.00012 0.00000 -0.01176 -0.01126 1.57783 A29 1.56650 -0.00148 0.00000 0.00050 0.00086 1.56737 A30 2.10371 -0.00081 0.00000 -0.01250 -0.01285 2.09086 A31 2.08458 0.00082 0.00000 0.02033 0.02082 2.10541 A32 2.01195 0.00021 0.00000 -0.00547 -0.00554 2.00642 D1 2.97127 -0.00015 0.00000 0.00092 0.00168 2.97295 D2 1.04385 -0.00018 0.00000 0.00493 0.00528 1.04913 D3 -0.57481 0.00010 0.00000 -0.01606 -0.01620 -0.59101 D4 0.19129 -0.00378 0.00000 -0.14542 -0.14602 0.04528 D5 -1.73613 -0.00381 0.00000 -0.14141 -0.14242 -1.87855 D6 2.92840 -0.00353 0.00000 -0.16240 -0.16390 2.76450 D7 -0.02044 0.00006 0.00000 0.01726 0.01731 -0.00314 D8 -2.78786 -0.00371 0.00000 -0.13334 -0.13413 -2.92199 D9 2.76243 0.00376 0.00000 0.16791 0.16718 2.92961 D10 -0.00499 -0.00001 0.00000 0.01731 0.01574 0.01075 D11 -0.82768 -0.00092 0.00000 -0.00931 -0.01026 -0.83794 D12 -2.97872 -0.00025 0.00000 0.00853 0.00803 -2.97069 D13 1.29251 -0.00044 0.00000 0.01405 0.01357 1.30609 D14 -2.98855 -0.00029 0.00000 -0.00985 -0.01016 -2.99871 D15 1.14360 0.00038 0.00000 0.00799 0.00813 1.15173 D16 -0.86835 0.00019 0.00000 0.01350 0.01367 -0.85468 D17 1.29025 -0.00044 0.00000 0.01296 0.01235 1.30260 D18 -0.86079 0.00023 0.00000 0.03080 0.03064 -0.83015 D19 -2.87274 0.00005 0.00000 0.03631 0.03618 -2.83656 D20 -3.00770 -0.00004 0.00000 0.07180 0.07205 -2.93565 D21 -0.24589 0.00376 0.00000 0.22784 0.22773 -0.01816 D22 -1.10909 0.00116 0.00000 0.06182 0.06131 -1.04778 D23 1.65272 0.00496 0.00000 0.21786 0.21699 1.86971 D24 0.58718 -0.00077 0.00000 0.02368 0.02358 0.61075 D25 -2.93420 0.00303 0.00000 0.17972 0.17926 -2.75494 D26 -3.10181 -0.00146 0.00000 -0.05510 -0.05483 3.12655 D27 -1.09290 -0.00114 0.00000 -0.05934 -0.05875 -1.15164 D28 1.04366 -0.00126 0.00000 -0.04620 -0.04557 0.99810 D29 1.05860 -0.00080 0.00000 -0.05134 -0.05157 1.00702 D30 3.06751 -0.00048 0.00000 -0.05558 -0.05549 3.01202 D31 -1.07912 -0.00060 0.00000 -0.04245 -0.04231 -1.12143 D32 -0.11809 -0.00080 0.00000 0.01537 0.01550 -0.10259 D33 1.69492 -0.00064 0.00000 -0.00299 -0.00317 1.69175 D34 -1.89289 -0.00004 0.00000 0.00173 0.00174 -1.89115 D35 -0.14595 -0.00029 0.00000 0.03929 0.03936 -0.10659 D36 1.66706 -0.00013 0.00000 0.02094 0.02070 1.68776 D37 -1.92074 0.00047 0.00000 0.02565 0.02560 -1.89514 D38 -1.89931 -0.00027 0.00000 0.02422 0.02456 -1.87475 D39 -0.08630 -0.00011 0.00000 0.00587 0.00589 -0.08041 D40 2.60908 0.00049 0.00000 0.01059 0.01080 2.61988 D41 1.73161 -0.00068 0.00000 -0.00379 -0.00369 1.72793 D42 -2.73856 -0.00052 0.00000 -0.02214 -0.02235 -2.76091 D43 -0.04318 0.00008 0.00000 -0.01743 -0.01745 -0.06063 Item Value Threshold Converged? Maximum Force 0.016485 0.000450 NO RMS Force 0.002575 0.000300 NO Maximum Displacement 0.243261 0.001800 NO RMS Displacement 0.059585 0.001200 NO Predicted change in Energy=-5.820132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223777 1.053327 1.276056 2 6 0 0.095627 0.807706 1.097285 3 6 0 -0.864907 3.426821 0.988966 4 6 0 -1.718712 2.373776 1.221182 5 1 0 -1.890136 0.266946 1.661476 6 1 0 -2.741489 2.572890 1.572068 7 1 0 -1.206158 4.459907 1.136000 8 1 0 0.496173 -0.198028 1.298596 9 6 0 0.396827 3.156183 2.679821 10 1 0 1.007582 4.017208 2.362933 11 1 0 -0.412039 3.397857 3.386604 12 6 0 0.924651 1.891914 2.645509 13 1 0 1.932224 1.730246 2.229530 14 1 0 0.587718 1.123751 3.358827 15 1 0 0.723084 1.405116 0.414592 16 1 0 0.003042 3.318279 0.318605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353926 0.000000 3 C 2.417577 2.791795 0.000000 4 C 1.411225 2.399948 1.375431 0.000000 5 H 1.100445 2.134008 3.389420 2.159161 0.000000 6 H 2.167981 3.374984 2.142607 1.099473 2.459709 7 H 3.409503 3.877462 1.097879 2.149863 4.280756 8 H 2.127117 1.101120 3.884320 3.394979 2.458121 9 C 3.003151 2.847891 2.127018 2.686129 3.822946 10 H 3.865857 3.568534 2.396363 3.381884 4.790958 11 H 3.257322 3.493936 2.440204 2.728587 3.868261 12 C 2.682232 2.063924 2.881421 3.041095 3.395860 13 H 3.365661 2.346519 3.498758 3.841904 4.132115 14 H 2.761233 2.335939 3.609777 3.384037 3.123280 15 H 2.157810 1.103028 2.634181 2.747955 3.111120 16 H 2.748055 2.630189 1.102044 2.161289 3.833805 6 7 8 9 10 6 H 0.000000 7 H 2.471484 0.000000 8 H 4.270273 4.961928 0.000000 9 C 3.378812 2.579271 3.628827 0.000000 10 H 4.094760 2.569434 4.377508 1.102181 0.000000 11 H 3.065852 2.612239 4.256174 1.101005 1.856562 12 C 3.880281 3.662451 2.523019 1.370457 2.145601 13 H 4.794361 4.300732 2.578202 2.143246 2.470416 14 H 4.046743 4.391912 2.449497 2.151341 3.088719 15 H 3.834933 3.684311 1.844728 2.881656 3.271085 16 H 3.107930 1.853001 3.683474 2.399309 2.382621 11 12 13 14 15 11 H 0.000000 12 C 2.145653 0.000000 13 H 3.100857 1.101989 0.000000 14 H 2.484319 1.101100 1.857645 0.000000 15 H 3.753981 2.292289 2.204933 2.960745 0.000000 16 H 3.096973 2.880688 3.145668 3.794832 2.046428 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119095 0.880707 -0.289257 2 6 0 -0.158426 1.425382 0.494043 3 6 0 -0.592724 -1.332196 0.529690 4 6 0 -1.347054 -0.511927 -0.276508 5 1 0 -1.593168 1.475010 -1.084894 6 1 0 -1.977066 -0.954443 -1.061431 7 1 0 -0.631539 -2.422027 0.402805 8 1 0 0.119889 2.482502 0.361741 9 6 0 1.313623 -0.880177 -0.298395 10 1 0 1.790092 -1.563384 0.423414 11 1 0 1.057969 -1.335965 -1.267473 12 6 0 1.530335 0.470133 -0.209783 13 1 0 2.119011 0.876431 0.628526 14 1 0 1.507684 1.102299 -1.111046 15 1 0 0.094348 1.022768 1.489371 16 1 0 -0.247174 -0.994724 1.520251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4361046 3.9257978 2.5028501 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8043784306 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114060077404 A.U. after 15 cycles Convg = 0.6688D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.035727931 0.018258748 0.004380408 2 6 0.032054749 -0.013066547 -0.009699001 3 6 0.002295340 0.004393857 -0.002221472 4 6 0.000601808 -0.011468227 0.003818259 5 1 -0.001557934 -0.000918419 -0.000970396 6 1 -0.001735999 -0.001308577 -0.000902315 7 1 -0.000313821 0.000721376 -0.000144285 8 1 0.000776499 -0.000743006 -0.000238274 9 6 -0.002872608 0.014930282 0.002427037 10 1 -0.001502610 -0.000427628 -0.001232278 11 1 -0.000091143 0.000149078 -0.001115305 12 6 0.007720208 -0.011876110 0.004185096 13 1 0.001478010 0.000505269 0.002223246 14 1 0.000222091 0.000762918 0.001272543 15 1 -0.001541812 -0.000943388 -0.003154232 16 1 0.000195153 0.001030373 0.001370968 ------------------------------------------------------------------- Cartesian Forces: Max 0.035727931 RMS 0.008654502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034653208 RMS 0.004465641 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09085 -0.00383 0.00302 0.00731 0.00821 Eigenvalues --- 0.01464 0.01642 0.02489 0.02693 0.02896 Eigenvalues --- 0.03053 0.03376 0.03613 0.03766 0.04040 Eigenvalues --- 0.04344 0.04488 0.04920 0.05056 0.06024 Eigenvalues --- 0.06105 0.06326 0.06822 0.07710 0.08941 Eigenvalues --- 0.09023 0.14545 0.17314 0.25974 0.29298 Eigenvalues --- 0.30562 0.31098 0.31174 0.32243 0.33383 Eigenvalues --- 0.34058 0.35971 0.37273 0.38929 0.41785 Eigenvalues --- 0.42738 0.46681 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 D40 1 0.64887 0.55358 0.19638 0.15015 0.13293 D20 D21 R15 D42 R1 1 0.13266 0.13228 -0.12968 -0.11541 -0.10681 RFO step: Lambda0=2.218877700D-05 Lambda=-1.26636980D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.779 Iteration 1 RMS(Cart)= 0.07788351 RMS(Int)= 0.01155738 Iteration 2 RMS(Cart)= 0.00948676 RMS(Int)= 0.00200470 Iteration 3 RMS(Cart)= 0.00013855 RMS(Int)= 0.00199843 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00199843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55855 0.03465 0.00000 0.14631 0.14705 2.70560 R2 2.66683 -0.00808 0.00000 -0.09013 -0.08846 2.57837 R3 2.07954 0.00126 0.00000 -0.00615 -0.00615 2.07339 R4 2.08082 0.00092 0.00000 -0.00302 -0.00302 2.07780 R5 3.90025 0.00927 0.00000 0.11035 0.11081 4.01106 R6 2.08442 0.00056 0.00000 -0.00124 -0.00124 2.08318 R7 2.59919 0.00809 0.00000 0.03151 0.03247 2.63165 R8 2.07469 0.00016 0.00000 0.00822 0.00906 2.08375 R9 4.01948 0.00155 0.00000 -0.00140 -0.00302 4.01646 R10 2.08256 -0.00078 0.00000 -0.00330 -0.00330 2.07926 R11 2.07770 0.00109 0.00000 -0.00047 -0.00047 2.07724 R12 4.87412 0.00020 0.00000 -0.01706 -0.01738 4.85674 R13 2.08282 -0.00081 0.00000 -0.00385 -0.00385 2.07897 R14 2.08060 -0.00062 0.00000 -0.00576 -0.00576 2.07484 R15 2.58979 0.01682 0.00000 0.05108 0.04943 2.63921 R16 2.08246 0.00044 0.00000 0.00385 0.00385 2.08631 R17 2.08078 0.00022 0.00000 -0.00017 -0.00017 2.08061 A1 2.10178 0.00047 0.00000 0.00229 0.00041 2.10219 A2 2.10215 0.00066 0.00000 -0.02977 -0.03640 2.06575 A3 2.05996 -0.00097 0.00000 0.06142 0.05503 2.11498 A4 2.08984 0.00222 0.00000 -0.02052 -0.02090 2.06893 A5 1.76918 -0.00369 0.00000 0.00837 0.00966 1.77884 A6 2.13864 -0.00236 0.00000 -0.03680 -0.03827 2.10037 A7 1.76864 0.00157 0.00000 -0.01574 -0.01716 1.75147 A8 1.98332 -0.00030 0.00000 0.03583 0.03542 2.01873 A9 1.52205 0.00320 0.00000 0.06445 0.06595 1.58800 A10 2.10003 0.00019 0.00000 -0.03336 -0.03280 2.06723 A11 1.70783 0.00183 0.00000 0.05718 0.05855 1.76638 A12 2.11319 0.00101 0.00000 0.02321 0.02381 2.13700 A13 2.00308 -0.00111 0.00000 0.00776 0.00657 2.00965 A14 1.57463 -0.00141 0.00000 -0.03900 -0.04055 1.53408 A15 2.10044 0.00232 0.00000 0.01933 0.01626 2.11669 A16 2.07520 -0.00240 0.00000 0.03128 0.02325 2.09846 A17 2.08597 0.00028 0.00000 -0.00996 -0.01801 2.06796 A18 1.57155 -0.00035 0.00000 -0.01381 -0.01379 1.55776 A19 1.61740 -0.00188 0.00000 -0.04623 -0.04595 1.57145 A20 1.90280 0.00172 0.00000 0.02966 0.02883 1.93163 A21 1.34635 -0.00090 0.00000 0.02502 0.02631 1.37266 A22 1.38646 -0.00129 0.00000 -0.08323 -0.08210 1.30436 A23 2.33322 0.00180 0.00000 0.03458 0.03147 2.36469 A24 2.00445 0.00006 0.00000 0.00718 0.00628 2.01073 A25 2.09445 -0.00009 0.00000 -0.01577 -0.01585 2.07860 A26 2.09615 0.00020 0.00000 0.02094 0.02184 2.11799 A27 1.92697 -0.00181 0.00000 -0.03554 -0.03726 1.88970 A28 1.57783 0.00051 0.00000 0.03264 0.03279 1.61062 A29 1.56737 0.00258 0.00000 0.05281 0.05373 1.62110 A30 2.09086 0.00105 0.00000 -0.02461 -0.02424 2.06662 A31 2.10541 -0.00160 0.00000 0.00068 0.00097 2.10638 A32 2.00642 0.00009 0.00000 0.00513 0.00343 2.00984 D1 2.97295 0.00007 0.00000 -0.03492 -0.03619 2.93676 D2 1.04913 -0.00027 0.00000 -0.01260 -0.01298 1.03615 D3 -0.59101 -0.00117 0.00000 -0.08710 -0.08807 -0.67908 D4 0.04528 -0.00067 0.00000 -0.22810 -0.22567 -0.18039 D5 -1.87855 -0.00102 0.00000 -0.20578 -0.20246 -2.08101 D6 2.76450 -0.00191 0.00000 -0.28027 -0.27755 2.48695 D7 -0.00314 -0.00083 0.00000 -0.00972 -0.00964 -0.01277 D8 -2.92199 -0.00184 0.00000 -0.21519 -0.21867 -3.14067 D9 2.92961 0.00009 0.00000 0.16811 0.17408 3.10369 D10 0.01075 -0.00093 0.00000 -0.03737 -0.03496 -0.02421 D11 -0.83794 0.00257 0.00000 -0.02278 -0.02290 -0.86085 D12 -2.97069 0.00163 0.00000 -0.00173 -0.00146 -2.97215 D13 1.30609 0.00153 0.00000 -0.00716 -0.00808 1.29800 D14 -2.99871 0.00095 0.00000 0.00230 0.00260 -2.99610 D15 1.15173 0.00001 0.00000 0.02336 0.02405 1.17578 D16 -0.85468 -0.00009 0.00000 0.01792 0.01742 -0.83725 D17 1.30260 0.00057 0.00000 -0.04644 -0.04579 1.25680 D18 -0.83015 -0.00037 0.00000 -0.02538 -0.02435 -0.85450 D19 -2.83656 -0.00048 0.00000 -0.03082 -0.03097 -2.86753 D20 -2.93565 -0.00073 0.00000 0.02121 0.02204 -2.91361 D21 -0.01816 -0.00004 0.00000 0.23321 0.23268 0.21452 D22 -1.04778 -0.00039 0.00000 0.03292 0.03386 -1.01392 D23 1.86971 0.00029 0.00000 0.24491 0.24450 2.11421 D24 0.61075 -0.00073 0.00000 0.02650 0.02780 0.63856 D25 -2.75494 -0.00005 0.00000 0.23850 0.23844 -2.51650 D26 3.12655 0.00087 0.00000 -0.09096 -0.09113 3.03542 D27 -1.15164 0.00087 0.00000 -0.08552 -0.08535 -1.23700 D28 0.99810 0.00074 0.00000 -0.07472 -0.07431 0.92379 D29 1.00702 -0.00008 0.00000 -0.11316 -0.11277 0.89425 D30 3.01202 -0.00008 0.00000 -0.10772 -0.10700 2.90502 D31 -1.12143 -0.00021 0.00000 -0.09691 -0.09595 -1.21738 D32 -0.10259 0.00189 0.00000 0.07179 0.07108 -0.03151 D33 1.69175 0.00185 0.00000 0.07647 0.07577 1.76752 D34 -1.89115 0.00068 0.00000 0.02885 0.02839 -1.86275 D35 -0.10659 0.00112 0.00000 0.12635 0.12700 0.02041 D36 1.68776 0.00109 0.00000 0.13104 0.13168 1.81944 D37 -1.89514 -0.00009 0.00000 0.08341 0.08431 -1.81083 D38 -1.87475 0.00123 0.00000 0.07685 0.07716 -1.79759 D39 -0.08041 0.00120 0.00000 0.08154 0.08185 0.00144 D40 2.61988 0.00002 0.00000 0.03391 0.03447 2.65435 D41 1.72793 0.00080 0.00000 0.04457 0.04418 1.77211 D42 -2.76091 0.00077 0.00000 0.04925 0.04887 -2.71204 D43 -0.06063 -0.00041 0.00000 0.00163 0.00149 -0.05913 Item Value Threshold Converged? Maximum Force 0.034653 0.000450 NO RMS Force 0.004466 0.000300 NO Maximum Displacement 0.330520 0.001800 NO RMS Displacement 0.083610 0.001200 NO Predicted change in Energy=-1.021730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.287236 1.063557 1.290680 2 6 0 0.105854 0.791880 1.102606 3 6 0 -0.892448 3.421616 1.050492 4 6 0 -1.752665 2.345623 1.254536 5 1 0 -1.960913 0.219989 1.486572 6 1 0 -2.822800 2.550265 1.400239 7 1 0 -1.269352 4.439508 1.244729 8 1 0 0.479621 -0.217015 1.329279 9 6 0 0.458726 3.183827 2.673819 10 1 0 1.068829 4.004128 2.267381 11 1 0 -0.328764 3.489846 3.375050 12 6 0 0.985182 1.890363 2.691751 13 1 0 2.003703 1.732293 2.296143 14 1 0 0.659226 1.161507 3.449870 15 1 0 0.689131 1.361615 0.360707 16 1 0 -0.026385 3.364896 0.374196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431740 0.000000 3 C 2.402912 2.813332 0.000000 4 C 1.364414 2.427200 1.392612 0.000000 5 H 1.097188 2.178536 3.403263 2.148378 0.000000 6 H 2.140154 3.428924 2.146587 1.099226 2.486059 7 H 3.376311 3.900844 1.102674 2.148963 4.282650 8 H 2.182461 1.099523 3.898708 3.399382 2.484335 9 C 3.075223 2.883512 2.125419 2.758115 4.006063 10 H 3.892550 3.550009 2.380493 3.425977 4.910062 11 H 3.339184 3.554141 2.392899 2.798807 4.113663 12 C 2.794725 2.122561 2.926424 3.125484 3.594729 13 H 3.505487 2.431201 3.576751 3.946064 4.319797 14 H 2.908678 2.439773 3.643185 3.469703 3.406776 15 H 2.204476 1.102372 2.687154 2.780210 3.097357 16 H 2.779541 2.677402 1.100299 2.189511 3.856193 6 7 8 9 10 6 H 0.000000 7 H 2.450842 0.000000 8 H 4.309159 4.974863 0.000000 9 C 3.576565 2.570075 3.657041 0.000000 10 H 4.243870 2.588911 4.364086 1.100142 0.000000 11 H 3.317063 2.514922 4.310392 1.097959 1.855986 12 C 4.074825 3.697963 2.559875 1.396612 2.157566 13 H 4.976631 4.375771 2.656587 2.153263 2.456837 14 H 4.272486 4.396288 2.535643 2.175369 3.105890 15 H 3.850607 3.753741 1.863894 2.953647 3.280617 16 H 3.088095 1.859458 3.741432 2.357198 2.278653 11 12 13 14 15 11 H 0.000000 12 C 2.179839 0.000000 13 H 3.113428 1.104028 0.000000 14 H 2.530392 1.101010 1.861317 0.000000 15 H 3.827759 2.408523 2.368842 3.095782 0.000000 16 H 3.018637 2.927213 3.237364 3.845095 2.127270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212097 0.803988 -0.300060 2 6 0 -0.206947 1.439089 0.497562 3 6 0 -0.527936 -1.355869 0.500519 4 6 0 -1.356467 -0.552603 -0.279011 5 1 0 -1.842466 1.432435 -0.941552 6 1 0 -2.128786 -1.036613 -0.893465 7 1 0 -0.533330 -2.444159 0.323073 8 1 0 0.015477 2.500334 0.315253 9 6 0 1.386603 -0.839944 -0.264834 10 1 0 1.850447 -1.453854 0.521470 11 1 0 1.157306 -1.370727 -1.198218 12 6 0 1.569947 0.544399 -0.242332 13 1 0 2.179541 0.980391 0.568336 14 1 0 1.542868 1.130004 -1.174295 15 1 0 0.009974 1.073698 1.514744 16 1 0 -0.169650 -1.045870 1.493590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4435579 3.7183867 2.3965170 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5995389070 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.116785425003 A.U. after 15 cycles Convg = 0.1796D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.043138701 -0.026249035 -0.012666080 2 6 -0.023801207 0.013004990 0.020358664 3 6 0.010457918 0.006118134 0.015123551 4 6 -0.005703538 0.015681531 -0.010203843 5 1 -0.000443861 -0.000473840 0.005381291 6 1 -0.001708772 0.000015974 0.006398877 7 1 0.001158355 -0.001333519 -0.002405936 8 1 -0.000814479 0.001348778 -0.001446886 9 6 -0.009063983 -0.001118943 -0.012182750 10 1 0.001355535 0.000496914 0.001875402 11 1 0.001485592 -0.001647014 0.002662571 12 6 -0.009103619 -0.005154896 -0.014471949 13 1 -0.002233203 -0.000615431 0.001101877 14 1 -0.000611714 0.001890146 -0.001453747 15 1 -0.002109147 -0.000465618 0.002932708 16 1 -0.002002579 -0.001498169 -0.001003751 ------------------------------------------------------------------- Cartesian Forces: Max 0.043138701 RMS 0.010514667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035149994 RMS 0.005182178 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09088 -0.00253 0.00714 0.00812 0.01233 Eigenvalues --- 0.01469 0.01695 0.02480 0.02689 0.02746 Eigenvalues --- 0.03058 0.03237 0.03422 0.03745 0.03839 Eigenvalues --- 0.04291 0.04385 0.04899 0.05100 0.05451 Eigenvalues --- 0.06284 0.06345 0.06821 0.07748 0.08927 Eigenvalues --- 0.09019 0.14423 0.17402 0.25999 0.29931 Eigenvalues --- 0.31079 0.31158 0.31950 0.32355 0.34012 Eigenvalues --- 0.35480 0.35971 0.37287 0.38935 0.41770 Eigenvalues --- 0.42907 0.47392 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.63229 -0.55393 -0.19720 -0.15698 0.13156 D40 D20 D42 D6 R1 1 -0.12568 -0.12481 0.12283 -0.12019 0.11715 RFO step: Lambda0=1.188830854D-03 Lambda=-9.31179090D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08276666 RMS(Int)= 0.00555147 Iteration 2 RMS(Cart)= 0.00594388 RMS(Int)= 0.00135550 Iteration 3 RMS(Cart)= 0.00002868 RMS(Int)= 0.00135517 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00135517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70560 -0.03515 0.00000 -0.13171 -0.13131 2.57429 R2 2.57837 0.02132 0.00000 0.11154 0.11211 2.69048 R3 2.07339 0.00160 0.00000 0.00958 0.00958 2.08297 R4 2.07780 -0.00181 0.00000 -0.00214 -0.00214 2.07566 R5 4.01106 -0.01768 0.00000 0.05888 0.05931 4.07037 R6 2.08318 -0.00333 0.00000 -0.00614 -0.00614 2.07704 R7 2.63165 0.00137 0.00000 -0.00258 -0.00238 2.62927 R8 2.08375 -0.00075 0.00000 -0.00232 -0.00153 2.08222 R9 4.01646 -0.01140 0.00000 -0.01762 -0.02008 3.99638 R10 2.07926 -0.00088 0.00000 -0.00087 -0.00087 2.07840 R11 2.07724 0.00251 0.00000 0.00375 0.00375 2.08098 R12 4.85674 -0.00167 0.00000 -0.04085 -0.03983 4.81690 R13 2.07897 0.00043 0.00000 -0.00046 -0.00046 2.07850 R14 2.07484 0.00018 0.00000 -0.00106 -0.00106 2.07378 R15 2.63921 -0.00439 0.00000 -0.04227 -0.04287 2.59635 R16 2.08631 -0.00237 0.00000 -0.01008 -0.01008 2.07623 R17 2.08061 -0.00207 0.00000 -0.00767 -0.00767 2.07293 A1 2.10219 0.00301 0.00000 0.01167 0.01217 2.11436 A2 2.06575 -0.00115 0.00000 0.02488 0.02400 2.08975 A3 2.11498 -0.00193 0.00000 -0.03768 -0.03856 2.07642 A4 2.06893 -0.00106 0.00000 0.01474 0.01263 2.08156 A5 1.77884 -0.00073 0.00000 -0.05312 -0.05385 1.72499 A6 2.10037 0.00092 0.00000 0.00609 0.00542 2.10579 A7 1.75147 0.00105 0.00000 -0.02634 -0.02499 1.72649 A8 2.01873 0.00023 0.00000 0.01572 0.01505 2.03379 A9 1.58800 -0.00038 0.00000 0.00150 0.00088 1.58888 A10 2.06723 0.00113 0.00000 0.01216 0.01251 2.07974 A11 1.76638 -0.00643 0.00000 0.00458 0.00132 1.76770 A12 2.13700 -0.00259 0.00000 -0.02007 -0.01937 2.11762 A13 2.00965 0.00054 0.00000 0.00678 0.00641 2.01605 A14 1.53408 0.00372 0.00000 0.01023 0.01047 1.54455 A15 2.11669 -0.00065 0.00000 -0.00084 -0.00048 2.11621 A16 2.09846 -0.00065 0.00000 -0.04163 -0.04245 2.05601 A17 2.06796 0.00125 0.00000 0.04185 0.04101 2.10897 A18 1.55776 -0.00045 0.00000 -0.00798 -0.00714 1.55062 A19 1.57145 0.00240 0.00000 -0.01522 -0.01552 1.55593 A20 1.93163 0.00018 0.00000 -0.01119 -0.01255 1.91908 A21 1.37266 0.00021 0.00000 0.03795 0.04004 1.41269 A22 1.30436 0.00235 0.00000 -0.05863 -0.05743 1.24693 A23 2.36469 -0.00041 0.00000 -0.01269 -0.01843 2.34626 A24 2.01073 0.00058 0.00000 -0.00027 -0.00095 2.00978 A25 2.07860 0.00128 0.00000 0.00863 0.00842 2.08702 A26 2.11799 -0.00266 0.00000 0.00563 0.00619 2.12418 A27 1.88970 0.00589 0.00000 0.03962 0.03416 1.92386 A28 1.61062 -0.00129 0.00000 -0.05274 -0.05083 1.55979 A29 1.62110 -0.00391 0.00000 -0.04608 -0.04344 1.57766 A30 2.06662 -0.00072 0.00000 0.02635 0.02664 2.09326 A31 2.10638 -0.00023 0.00000 0.00530 0.00615 2.11253 A32 2.00984 0.00051 0.00000 -0.00658 -0.00904 2.00080 D1 2.93676 -0.00130 0.00000 -0.07363 -0.07540 2.86136 D2 1.03615 -0.00166 0.00000 -0.01342 -0.01584 1.02031 D3 -0.67908 -0.00103 0.00000 0.01601 0.01497 -0.66411 D4 -0.18039 0.00208 0.00000 -0.02085 -0.02087 -0.20127 D5 -2.08101 0.00172 0.00000 0.03936 0.03869 -2.04232 D6 2.48695 0.00235 0.00000 0.06879 0.06950 2.55645 D7 -0.01277 0.00023 0.00000 0.03049 0.03048 0.01771 D8 -3.14067 0.00353 0.00000 0.08432 0.08411 -3.05655 D9 3.10369 -0.00323 0.00000 -0.02289 -0.02276 3.08093 D10 -0.02421 0.00007 0.00000 0.03094 0.03088 0.00667 D11 -0.86085 -0.00144 0.00000 -0.13662 -0.13679 -0.99764 D12 -2.97215 -0.00158 0.00000 -0.15323 -0.15229 -3.12444 D13 1.29800 -0.00173 0.00000 -0.13956 -0.14002 1.15799 D14 -2.99610 -0.00043 0.00000 -0.12433 -0.12524 -3.12135 D15 1.17578 -0.00056 0.00000 -0.14094 -0.14074 1.03504 D16 -0.83725 -0.00071 0.00000 -0.12727 -0.12846 -0.96572 D17 1.25680 -0.00070 0.00000 -0.13784 -0.13814 1.11866 D18 -0.85450 -0.00083 0.00000 -0.15445 -0.15364 -1.00814 D19 -2.86753 -0.00098 0.00000 -0.14078 -0.14136 -3.00890 D20 -2.91361 -0.00095 0.00000 -0.00850 -0.00564 -2.91924 D21 0.21452 -0.00421 0.00000 -0.06205 -0.06154 0.15298 D22 -1.01392 0.00185 0.00000 -0.01751 -0.01461 -1.02853 D23 2.11421 -0.00141 0.00000 -0.07105 -0.07051 2.04370 D24 0.63856 0.00149 0.00000 -0.00716 -0.00605 0.63250 D25 -2.51650 -0.00177 0.00000 -0.06071 -0.06196 -2.57846 D26 3.03542 -0.00199 0.00000 -0.13188 -0.13085 2.90457 D27 -1.23700 -0.00145 0.00000 -0.13189 -0.13135 -1.36835 D28 0.92379 -0.00323 0.00000 -0.13546 -0.13442 0.78937 D29 0.89425 0.00041 0.00000 -0.11389 -0.11340 0.78086 D30 2.90502 0.00095 0.00000 -0.11391 -0.11390 2.79112 D31 -1.21738 -0.00083 0.00000 -0.11747 -0.11696 -1.33435 D32 -0.03151 -0.00245 0.00000 0.14713 0.14817 0.11666 D33 1.76752 -0.00065 0.00000 0.11963 0.11992 1.88745 D34 -1.86275 -0.00151 0.00000 0.17498 0.17623 -1.68652 D35 0.02041 -0.00111 0.00000 0.22236 0.22156 0.24197 D36 1.81944 0.00069 0.00000 0.19486 0.19331 2.01276 D37 -1.81083 -0.00017 0.00000 0.25021 0.24962 -1.56121 D38 -1.79759 -0.00263 0.00000 0.15999 0.16105 -1.63654 D39 0.00144 -0.00084 0.00000 0.13250 0.13281 0.13425 D40 2.65435 -0.00170 0.00000 0.18785 0.18911 2.84347 D41 1.77211 -0.00065 0.00000 0.12254 0.12254 1.89465 D42 -2.71204 0.00115 0.00000 0.09505 0.09429 -2.61775 D43 -0.05913 0.00029 0.00000 0.15040 0.15060 0.09146 Item Value Threshold Converged? Maximum Force 0.035150 0.000450 NO RMS Force 0.005182 0.000300 NO Maximum Displacement 0.412406 0.001800 NO RMS Displacement 0.084685 0.001200 NO Predicted change in Energy=-5.903224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210748 1.017935 1.252102 2 6 0 0.116090 0.783219 1.051733 3 6 0 -0.902379 3.445201 1.074662 4 6 0 -1.728596 2.343948 1.275829 5 1 0 -1.887493 0.176454 1.473237 6 1 0 -2.793657 2.475036 1.523052 7 1 0 -1.284353 4.452424 1.306396 8 1 0 0.529955 -0.203926 1.298160 9 6 0 0.491554 3.209414 2.647463 10 1 0 1.134382 3.957012 2.159979 11 1 0 -0.251301 3.616766 3.344968 12 6 0 0.904701 1.900848 2.715612 13 1 0 1.921598 1.629820 2.400035 14 1 0 0.440991 1.197150 3.417808 15 1 0 0.692379 1.394024 0.342595 16 1 0 -0.063413 3.408573 0.364421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362255 0.000000 3 C 2.453202 2.850255 0.000000 4 C 1.423742 2.426718 1.391352 0.000000 5 H 1.102258 2.135457 3.437152 2.182257 0.000000 6 H 2.168446 3.398679 2.172374 1.101208 2.471253 7 H 3.435707 3.935626 1.101863 2.154984 4.321519 8 H 2.127231 1.098393 3.926533 3.404881 2.453446 9 C 3.106033 2.928096 2.114793 2.749450 4.029579 10 H 3.868081 3.512562 2.363950 3.402990 4.888350 11 H 3.471967 3.663727 2.368043 2.843203 4.244555 12 C 2.719654 2.153949 2.888473 3.033737 3.509042 13 H 3.391717 2.407179 3.609303 3.885581 4.180957 14 H 2.729586 2.423883 3.514073 3.257349 3.200783 15 H 2.142554 1.099121 2.699352 2.763042 3.068642 16 H 2.796339 2.719761 1.099840 2.176448 3.873414 6 7 8 9 10 6 H 0.000000 7 H 2.496999 0.000000 8 H 4.274788 4.997337 0.000000 9 C 3.549116 2.548995 3.670556 0.000000 10 H 4.246343 2.612339 4.292024 1.099897 0.000000 11 H 3.329640 2.433371 4.404257 1.097398 1.854747 12 C 3.928071 3.645323 2.565088 1.373928 2.142263 13 H 4.870023 4.409224 2.552141 2.145079 2.468432 14 H 3.960561 4.246372 2.542408 2.155271 3.111232 15 H 3.835950 3.766987 1.868938 2.940814 3.172879 16 H 3.109365 1.862159 3.778109 2.357951 2.227000 11 12 13 14 15 11 H 0.000000 12 C 2.162592 0.000000 13 H 3.092305 1.098693 0.000000 14 H 2.517760 1.096949 1.848044 0.000000 15 H 3.852968 2.435808 2.408244 3.091746 0.000000 16 H 2.993712 2.956108 3.353797 3.803681 2.151768 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386481 0.461816 -0.265884 2 6 0 -0.671332 1.312826 0.521569 3 6 0 -0.076682 -1.474372 0.478296 4 6 0 -1.091306 -0.930494 -0.303110 5 1 0 -2.158872 0.862103 -0.942755 6 1 0 -1.648691 -1.554716 -1.018882 7 1 0 0.265979 -2.501555 0.274384 8 1 0 -0.734645 2.394147 0.339357 9 6 0 1.601528 -0.384100 -0.205273 10 1 0 2.166594 -0.752140 0.663646 11 1 0 1.638312 -1.028712 -1.092632 12 6 0 1.288708 0.950736 -0.294906 13 1 0 1.708593 1.662104 0.429510 14 1 0 0.982018 1.396979 -1.248901 15 1 0 -0.334382 1.002255 1.520608 16 1 0 0.128483 -1.098939 1.491511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3688291 3.8071638 2.4145237 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8728972225 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115108797542 A.U. after 15 cycles Convg = 0.5611D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025575725 0.025260552 -0.002614193 2 6 0.012802876 -0.004995934 -0.002515959 3 6 -0.016265129 -0.012413380 0.001134845 4 6 0.014363364 -0.010446956 -0.010618622 5 1 -0.000410002 0.002799732 0.005569831 6 1 0.002737256 0.001114727 0.004377138 7 1 0.000519642 -0.001409395 -0.002383953 8 1 0.002057901 -0.001189525 -0.003419821 9 6 0.001354994 0.001518607 -0.000162804 10 1 0.002199927 0.001482791 0.002227457 11 1 -0.001272879 -0.001116360 0.001181444 12 6 0.003889759 -0.000175822 0.003418478 13 1 0.000215198 -0.001102558 -0.002950064 14 1 -0.001276747 -0.000165463 0.001573484 15 1 0.004081070 0.001805789 0.003913058 16 1 0.000578495 -0.000966804 0.001269679 ------------------------------------------------------------------- Cartesian Forces: Max 0.025575725 RMS 0.007265901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023261023 RMS 0.003965380 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09152 -0.00587 0.00789 0.00866 0.01161 Eigenvalues --- 0.01526 0.01681 0.02474 0.02697 0.02817 Eigenvalues --- 0.03074 0.03381 0.03443 0.03765 0.03845 Eigenvalues --- 0.04288 0.04364 0.04921 0.05055 0.05645 Eigenvalues --- 0.06230 0.06346 0.06805 0.07691 0.08830 Eigenvalues --- 0.09048 0.14456 0.17351 0.26006 0.29990 Eigenvalues --- 0.31082 0.31163 0.32102 0.32389 0.34030 Eigenvalues --- 0.35776 0.36755 0.37765 0.38934 0.41751 Eigenvalues --- 0.43200 0.47363 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.62768 -0.55594 -0.19608 -0.14990 0.13220 D40 D6 D20 D42 R7 1 -0.13048 -0.12901 -0.12545 0.11992 0.11836 RFO step: Lambda0=3.364282641D-05 Lambda=-1.15070729D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.07491461 RMS(Int)= 0.00312705 Iteration 2 RMS(Cart)= 0.00329919 RMS(Int)= 0.00112150 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00112149 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00112149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57429 0.01895 0.00000 0.09340 0.09360 2.66789 R2 2.69048 -0.02326 0.00000 -0.09434 -0.09360 2.59689 R3 2.08297 -0.00077 0.00000 0.00007 0.00007 2.08303 R4 2.07566 0.00108 0.00000 -0.00213 -0.00213 2.07353 R5 4.07037 0.00017 0.00000 -0.17622 -0.17536 3.89501 R6 2.07704 0.00062 0.00000 -0.00242 -0.00242 2.07461 R7 2.62927 -0.01610 0.00000 -0.06037 -0.05969 2.56959 R8 2.08222 -0.00168 0.00000 -0.01140 -0.01095 2.07127 R9 3.99638 0.00591 0.00000 0.08820 0.08570 4.08208 R10 2.07840 -0.00035 0.00000 0.00160 0.00160 2.08000 R11 2.08098 -0.00153 0.00000 0.00488 0.00488 2.08586 R12 4.81690 0.00012 0.00000 0.04293 0.04375 4.86065 R13 2.07850 0.00131 0.00000 0.00135 0.00135 2.07985 R14 2.07378 0.00120 0.00000 0.00529 0.00529 2.07907 R15 2.59635 0.00077 0.00000 0.00463 0.00375 2.60010 R16 2.07623 0.00132 0.00000 0.00174 0.00174 2.07797 R17 2.07293 0.00165 0.00000 0.00601 0.00601 2.07894 A1 2.11436 0.00055 0.00000 0.00533 0.00471 2.11907 A2 2.08975 0.00215 0.00000 0.01590 0.01274 2.10249 A3 2.07642 -0.00277 0.00000 -0.02929 -0.03168 2.04475 A4 2.08156 0.00249 0.00000 0.01602 0.01600 2.09756 A5 1.72499 -0.00092 0.00000 -0.01881 -0.02011 1.70488 A6 2.10579 0.00004 0.00000 -0.01069 -0.01102 2.09477 A7 1.72649 -0.00004 0.00000 0.05599 0.05607 1.78255 A8 2.03379 -0.00171 0.00000 -0.00972 -0.00940 2.02439 A9 1.58888 -0.00138 0.00000 -0.02609 -0.02575 1.56313 A10 2.07974 0.00110 0.00000 0.03777 0.03700 2.11674 A11 1.76770 0.00351 0.00000 -0.02554 -0.02566 1.74204 A12 2.11762 0.00014 0.00000 -0.01013 -0.00957 2.10806 A13 2.01605 -0.00131 0.00000 -0.01706 -0.01712 1.99894 A14 1.54455 -0.00121 0.00000 0.01337 0.01208 1.55663 A15 2.11621 0.00224 0.00000 0.01621 0.01696 2.13317 A16 2.05601 0.00005 0.00000 0.01906 0.01619 2.07220 A17 2.10897 -0.00236 0.00000 -0.04097 -0.04292 2.06605 A18 1.55062 0.00274 0.00000 0.05923 0.06040 1.61102 A19 1.55593 -0.00031 0.00000 -0.00519 -0.00543 1.55050 A20 1.91908 -0.00163 0.00000 -0.01620 -0.01848 1.90060 A21 1.41269 0.00141 0.00000 0.06791 0.06878 1.48147 A22 1.24693 0.00075 0.00000 -0.01169 -0.01141 1.23552 A23 2.34626 -0.00156 0.00000 -0.02839 -0.03146 2.31480 A24 2.00978 0.00017 0.00000 -0.00146 -0.00200 2.00778 A25 2.08702 -0.00004 0.00000 0.00943 0.00931 2.09634 A26 2.12418 -0.00035 0.00000 -0.02094 -0.02074 2.10344 A27 1.92386 -0.00351 0.00000 0.00579 0.00286 1.92673 A28 1.55979 -0.00079 0.00000 -0.03247 -0.03103 1.52875 A29 1.57766 0.00322 0.00000 0.02667 0.02821 1.60587 A30 2.09326 0.00240 0.00000 0.01811 0.01806 2.11132 A31 2.11253 -0.00207 0.00000 -0.02798 -0.02774 2.08479 A32 2.00080 0.00023 0.00000 0.01052 0.01063 2.01143 D1 2.86136 0.00188 0.00000 0.07506 0.07414 2.93551 D2 1.02031 0.00172 0.00000 0.01515 0.01467 1.03498 D3 -0.66411 0.00392 0.00000 0.05998 0.05923 -0.60488 D4 -0.20127 0.00305 0.00000 0.19627 0.19714 -0.00413 D5 -2.04232 0.00289 0.00000 0.13637 0.13766 -1.90466 D6 2.55645 0.00508 0.00000 0.18120 0.18222 2.73867 D7 0.01771 0.00074 0.00000 0.06383 0.06349 0.08120 D8 -3.05655 0.00202 0.00000 0.16130 0.16315 -2.89341 D9 3.08093 -0.00020 0.00000 -0.05449 -0.05370 3.02723 D10 0.00667 0.00108 0.00000 0.04298 0.04596 0.05263 D11 -0.99764 0.00304 0.00000 -0.08694 -0.08744 -1.08508 D12 -3.12444 0.00153 0.00000 -0.09402 -0.09457 3.06417 D13 1.15799 0.00132 0.00000 -0.10422 -0.10433 1.05366 D14 -3.12135 0.00070 0.00000 -0.11413 -0.11436 3.04747 D15 1.03504 -0.00081 0.00000 -0.12121 -0.12149 0.91354 D16 -0.96572 -0.00102 0.00000 -0.13141 -0.13125 -1.09697 D17 1.11866 0.00271 0.00000 -0.10503 -0.10492 1.01375 D18 -1.00814 0.00119 0.00000 -0.11211 -0.11205 -1.12019 D19 -3.00890 0.00099 0.00000 -0.12231 -0.12180 -3.13070 D20 -2.91924 -0.00075 0.00000 0.02140 0.02221 -2.89703 D21 0.15298 -0.00198 0.00000 -0.07664 -0.07485 0.07813 D22 -1.02853 -0.00106 0.00000 -0.00196 -0.00064 -1.02917 D23 2.04370 -0.00228 0.00000 -0.09999 -0.09770 1.94600 D24 0.63250 -0.00026 0.00000 -0.00460 -0.00448 0.62803 D25 -2.57846 -0.00149 0.00000 -0.10263 -0.10154 -2.67999 D26 2.90457 0.00132 0.00000 -0.05586 -0.05536 2.84921 D27 -1.36835 0.00143 0.00000 -0.05870 -0.05826 -1.42661 D28 0.78937 0.00055 0.00000 -0.08729 -0.08670 0.70267 D29 0.78086 0.00112 0.00000 -0.04605 -0.04576 0.73509 D30 2.79112 0.00123 0.00000 -0.04889 -0.04867 2.74245 D31 -1.33435 0.00035 0.00000 -0.07748 -0.07711 -1.41145 D32 0.11666 0.00256 0.00000 0.12571 0.12652 0.24318 D33 1.88745 0.00043 0.00000 0.09772 0.09818 1.98563 D34 -1.68652 0.00201 0.00000 0.10212 0.10326 -1.58326 D35 0.24197 0.00112 0.00000 0.15697 0.15555 0.39752 D36 2.01276 -0.00101 0.00000 0.12898 0.12721 2.13997 D37 -1.56121 0.00057 0.00000 0.13338 0.13230 -1.42892 D38 -1.63654 0.00023 0.00000 0.05802 0.05866 -1.57788 D39 0.13425 -0.00190 0.00000 0.03003 0.03032 0.16457 D40 2.84347 -0.00032 0.00000 0.03443 0.03540 2.87887 D41 1.89465 0.00084 0.00000 0.09713 0.09714 1.99179 D42 -2.61775 -0.00129 0.00000 0.06914 0.06881 -2.54894 D43 0.09146 0.00029 0.00000 0.07354 0.07389 0.16535 Item Value Threshold Converged? Maximum Force 0.023261 0.000450 NO RMS Force 0.003965 0.000300 NO Maximum Displacement 0.292467 0.001800 NO RMS Displacement 0.074969 0.001200 NO Predicted change in Energy=-8.344655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197999 1.051502 1.236553 2 6 0 0.184240 0.827117 1.057095 3 6 0 -0.956247 3.424966 1.040802 4 6 0 -1.718912 2.322728 1.269667 5 1 0 -1.862903 0.227228 1.542375 6 1 0 -2.747517 2.465009 1.643941 7 1 0 -1.318591 4.429241 1.288799 8 1 0 0.607424 -0.171220 1.225119 9 6 0 0.507589 3.192489 2.612224 10 1 0 1.197439 3.905663 2.135957 11 1 0 -0.210406 3.638679 3.316379 12 6 0 0.848506 1.863108 2.710524 13 1 0 1.862678 1.519090 2.461017 14 1 0 0.286224 1.209625 3.393960 15 1 0 0.770214 1.495869 0.413158 16 1 0 -0.142029 3.402802 0.300481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411786 0.000000 3 C 2.393761 2.837216 0.000000 4 C 1.374213 2.429820 1.359767 0.000000 5 H 1.102294 2.187730 3.361418 2.118071 0.000000 6 H 2.136579 3.409146 2.119893 1.103790 2.408427 7 H 3.380295 3.909922 1.096068 2.144300 4.244702 8 H 2.180535 1.097266 3.925760 3.410806 2.522286 9 C 3.063547 2.849204 2.160145 2.741578 3.944184 10 H 3.833182 3.415840 2.463493 3.429467 4.821714 11 H 3.463307 3.628359 2.404205 2.862926 4.185193 12 C 2.649429 2.061153 2.912817 2.979757 3.375265 13 H 3.329518 2.294989 3.687236 3.859136 4.048798 14 H 2.623418 2.370158 3.462488 3.126050 3.002036 15 H 2.179290 1.097839 2.663835 2.759176 3.133351 16 H 2.742246 2.704269 1.100689 2.142998 3.819421 6 7 8 9 10 6 H 0.000000 7 H 2.454825 0.000000 8 H 4.287276 4.987768 0.000000 9 C 3.473113 2.572147 3.639857 0.000000 10 H 4.228504 2.705959 4.218853 1.100609 0.000000 11 H 3.257527 2.442159 4.422391 1.100198 1.856530 12 C 3.798850 3.647280 2.530422 1.375915 2.150329 13 H 4.776638 4.468058 2.441363 2.158562 2.498787 14 H 3.720503 4.168101 2.591094 2.142864 3.111512 15 H 3.850778 3.706012 1.861442 2.789871 2.992936 16 H 3.077809 1.847877 3.766997 2.410475 2.327234 11 12 13 14 15 11 H 0.000000 12 C 2.154300 0.000000 13 H 3.085770 1.099612 0.000000 14 H 2.480517 1.100130 1.857783 0.000000 15 H 3.739243 2.327850 2.321152 3.033375 0.000000 16 H 3.025880 3.026569 3.497875 3.816155 2.116902 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154018 0.846170 -0.249840 2 6 0 -0.147290 1.431592 0.548233 3 6 0 -0.600324 -1.368168 0.471426 4 6 0 -1.323286 -0.516511 -0.303798 5 1 0 -1.702021 1.450930 -0.990792 6 1 0 -1.950396 -0.941864 -1.106394 7 1 0 -0.576473 -2.444375 0.265089 8 1 0 0.099517 2.494517 0.433046 9 6 0 1.394698 -0.852061 -0.176451 10 1 0 1.852196 -1.333666 0.701098 11 1 0 1.256998 -1.508239 -1.048750 12 6 0 1.472973 0.512553 -0.334075 13 1 0 2.115042 1.121635 0.318545 14 1 0 1.241709 0.958116 -1.312990 15 1 0 0.127334 0.975245 1.508222 16 1 0 -0.320426 -1.093745 1.499952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4063776 3.8997910 2.4801930 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5650530330 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115460666159 A.U. after 15 cycles Convg = 0.4705D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028081061 -0.027692835 -0.003040673 2 6 -0.027825255 0.008038052 0.006419557 3 6 0.023725213 0.024297406 -0.001518823 4 6 -0.024341601 -0.000036080 0.004480428 5 1 0.003491952 -0.002656594 -0.000597490 6 1 -0.001684169 -0.001604003 0.000378965 7 1 -0.002068165 0.001934617 -0.000991276 8 1 -0.001331205 -0.000474114 -0.001142340 9 6 -0.005745609 0.011392396 -0.004792468 10 1 -0.000251883 -0.000212615 0.000739286 11 1 -0.000601585 -0.000713915 -0.001096220 12 6 0.001385998 -0.013806500 -0.001392776 13 1 0.002679413 0.001420694 0.001588474 14 1 0.002016194 0.000380333 0.004169140 15 1 0.000583495 -0.001041467 -0.003828215 16 1 0.001886148 0.000774626 0.000624430 ------------------------------------------------------------------- Cartesian Forces: Max 0.028081061 RMS 0.009881883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029812774 RMS 0.005318973 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09174 -0.00884 0.00770 0.00866 0.01226 Eigenvalues --- 0.01500 0.01699 0.02487 0.02717 0.02885 Eigenvalues --- 0.03116 0.03534 0.03623 0.03771 0.04081 Eigenvalues --- 0.04417 0.04518 0.04910 0.05075 0.06020 Eigenvalues --- 0.06334 0.06443 0.06797 0.07706 0.08878 Eigenvalues --- 0.09227 0.14461 0.17591 0.26493 0.30031 Eigenvalues --- 0.31081 0.31167 0.32191 0.32393 0.34068 Eigenvalues --- 0.35684 0.37130 0.38931 0.39860 0.41844 Eigenvalues --- 0.44975 0.47546 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.63614 -0.54800 -0.19338 -0.15056 0.13357 D40 D20 D42 R7 D6 1 -0.12709 -0.12602 0.12525 0.12510 -0.11869 RFO step: Lambda0=8.844245466D-05 Lambda=-1.28220229D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.06994123 RMS(Int)= 0.00298202 Iteration 2 RMS(Cart)= 0.00367264 RMS(Int)= 0.00091406 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00091403 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66789 -0.02435 0.00000 -0.09580 -0.09528 2.57261 R2 2.59689 0.02366 0.00000 0.05908 0.05944 2.65633 R3 2.08303 -0.00029 0.00000 -0.00286 -0.00286 2.08017 R4 2.07353 -0.00026 0.00000 0.00416 0.00416 2.07769 R5 3.89501 0.00369 0.00000 0.11867 0.11877 4.01379 R6 2.07461 0.00192 0.00000 0.00991 0.00991 2.08453 R7 2.56959 0.02981 0.00000 0.11283 0.11270 2.68228 R8 2.07127 0.00111 0.00000 0.00442 0.00513 2.07640 R9 4.08208 -0.00642 0.00000 -0.06653 -0.06745 4.01464 R10 2.08000 0.00096 0.00000 -0.00328 -0.00328 2.07672 R11 2.08586 0.00149 0.00000 -0.00535 -0.00535 2.08051 R12 4.86065 0.00149 0.00000 0.02083 0.02096 4.88161 R13 2.07985 -0.00062 0.00000 -0.00428 -0.00428 2.07557 R14 2.07907 -0.00060 0.00000 -0.00158 -0.00158 2.07750 R15 2.60010 0.01364 0.00000 0.03860 0.03831 2.63841 R16 2.07797 0.00167 0.00000 0.00321 0.00321 2.08117 R17 2.07894 0.00133 0.00000 0.00205 0.00205 2.08099 A1 2.11907 0.00003 0.00000 -0.02275 -0.02427 2.09481 A2 2.10249 -0.00427 0.00000 -0.01735 -0.01739 2.08510 A3 2.04475 0.00424 0.00000 0.02963 0.02935 2.07409 A4 2.09756 -0.00350 0.00000 0.02574 0.02573 2.12329 A5 1.70488 0.00431 0.00000 -0.00317 -0.00460 1.70028 A6 2.09477 0.00192 0.00000 0.02012 0.01986 2.11463 A7 1.78255 0.00001 0.00000 0.03662 0.03684 1.81939 A8 2.02439 0.00003 0.00000 -0.04930 -0.04890 1.97549 A9 1.56313 -0.00012 0.00000 -0.02706 -0.02649 1.53663 A10 2.11674 -0.00159 0.00000 -0.03259 -0.03219 2.08455 A11 1.74204 -0.00339 0.00000 -0.00416 -0.00551 1.73652 A12 2.10806 0.00025 0.00000 -0.00251 -0.00306 2.10500 A13 1.99894 0.00141 0.00000 0.02523 0.02506 2.02400 A14 1.55663 -0.00030 0.00000 -0.01102 -0.01080 1.54583 A15 2.13317 -0.00323 0.00000 -0.00435 -0.00689 2.12628 A16 2.07220 -0.00013 0.00000 0.00670 0.00627 2.07847 A17 2.06605 0.00325 0.00000 -0.01408 -0.01418 2.05187 A18 1.61102 -0.00295 0.00000 0.00543 0.00467 1.61570 A19 1.55050 0.00045 0.00000 -0.04657 -0.04660 1.50390 A20 1.90060 0.00311 0.00000 0.05446 0.05477 1.95537 A21 1.48147 -0.00150 0.00000 0.04693 0.04645 1.52792 A22 1.23552 -0.00016 0.00000 -0.07182 -0.07007 1.16545 A23 2.31480 0.00243 0.00000 0.03247 0.02847 2.34326 A24 2.00778 0.00042 0.00000 0.00120 0.00099 2.00878 A25 2.09634 0.00078 0.00000 0.00022 -0.00041 2.09592 A26 2.10344 -0.00152 0.00000 -0.00838 -0.00766 2.09578 A27 1.92673 -0.00067 0.00000 -0.08418 -0.08651 1.84022 A28 1.52875 0.00385 0.00000 0.04006 0.03999 1.56875 A29 1.60587 -0.00061 0.00000 0.08090 0.08049 1.68635 A30 2.11132 -0.00302 0.00000 -0.01605 -0.01535 2.09597 A31 2.08479 0.00172 0.00000 -0.02542 -0.02355 2.06124 A32 2.01143 0.00029 0.00000 0.03204 0.02916 2.04059 D1 2.93551 0.00135 0.00000 0.09387 0.09397 3.02948 D2 1.03498 -0.00032 0.00000 0.04300 0.04279 1.07776 D3 -0.60488 -0.00306 0.00000 0.07295 0.07336 -0.53152 D4 -0.00413 0.00089 0.00000 0.15239 0.15212 0.14799 D5 -1.90466 -0.00078 0.00000 0.10152 0.10094 -1.80372 D6 2.73867 -0.00352 0.00000 0.13148 0.13151 2.87018 D7 0.08120 -0.00133 0.00000 -0.01822 -0.01770 0.06350 D8 -2.89341 -0.00088 0.00000 0.06572 0.06694 -2.82647 D9 3.02723 -0.00181 0.00000 -0.07987 -0.08062 2.94661 D10 0.05263 -0.00137 0.00000 0.00407 0.00402 0.05665 D11 -1.08508 -0.00374 0.00000 -0.12017 -0.11929 -1.20437 D12 3.06417 -0.00193 0.00000 -0.10377 -0.10249 2.96168 D13 1.05366 -0.00231 0.00000 -0.13418 -0.13572 0.91794 D14 3.04747 -0.00150 0.00000 -0.15758 -0.15706 2.89041 D15 0.91354 0.00030 0.00000 -0.14118 -0.14027 0.77328 D16 -1.09697 -0.00008 0.00000 -0.17160 -0.17350 -1.27046 D17 1.01375 -0.00151 0.00000 -0.10414 -0.10323 0.91051 D18 -1.12019 0.00030 0.00000 -0.08774 -0.08644 -1.20662 D19 -3.13070 -0.00008 0.00000 -0.11816 -0.11967 3.03282 D20 -2.89703 -0.00034 0.00000 -0.02432 -0.02383 -2.92086 D21 0.07813 -0.00109 0.00000 -0.10608 -0.10538 -0.02724 D22 -1.02917 0.00151 0.00000 0.01705 0.01742 -1.01175 D23 1.94600 0.00077 0.00000 -0.06471 -0.06413 1.88187 D24 0.62803 -0.00086 0.00000 0.00088 0.00062 0.62864 D25 -2.67999 -0.00161 0.00000 -0.08088 -0.08093 -2.76092 D26 2.84921 -0.00135 0.00000 -0.07967 -0.08009 2.76912 D27 -1.42661 -0.00090 0.00000 -0.08012 -0.08047 -1.50708 D28 0.70267 -0.00176 0.00000 -0.09698 -0.09820 0.60447 D29 0.73509 -0.00125 0.00000 -0.07462 -0.07452 0.66057 D30 2.74245 -0.00080 0.00000 -0.07506 -0.07490 2.66755 D31 -1.41145 -0.00166 0.00000 -0.09193 -0.09263 -1.50408 D32 0.24318 -0.00401 0.00000 0.08524 0.08485 0.32803 D33 1.98563 -0.00106 0.00000 0.07136 0.07141 2.05704 D34 -1.58326 -0.00369 0.00000 0.05368 0.05352 -1.52974 D35 0.39752 -0.00190 0.00000 0.15437 0.15413 0.55165 D36 2.13997 0.00105 0.00000 0.14049 0.14068 2.28065 D37 -1.42892 -0.00158 0.00000 0.12281 0.12280 -1.30612 D38 -1.57788 -0.00282 0.00000 0.04093 0.04041 -1.53748 D39 0.16457 0.00014 0.00000 0.02705 0.02696 0.19153 D40 2.87887 -0.00250 0.00000 0.00936 0.00907 2.88794 D41 1.99179 -0.00208 0.00000 0.05935 0.05870 2.05049 D42 -2.54894 0.00087 0.00000 0.04548 0.04526 -2.50369 D43 0.16535 -0.00176 0.00000 0.02779 0.02737 0.19273 Item Value Threshold Converged? Maximum Force 0.029813 0.000450 NO RMS Force 0.005319 0.000300 NO Maximum Displacement 0.287771 0.001800 NO RMS Displacement 0.070423 0.001200 NO Predicted change in Energy=-8.824472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183284 1.006788 1.214991 2 6 0 0.153049 0.839414 1.016212 3 6 0 -0.938038 3.457519 1.045412 4 6 0 -1.729726 2.300779 1.268774 5 1 0 -1.787459 0.159947 1.574918 6 1 0 -2.724682 2.443359 1.718039 7 1 0 -1.343894 4.446757 1.298412 8 1 0 0.625130 -0.151927 1.072838 9 6 0 0.518692 3.184474 2.567479 10 1 0 1.241427 3.839089 2.062014 11 1 0 -0.188764 3.697992 3.234116 12 6 0 0.818135 1.835912 2.770079 13 1 0 1.839275 1.464145 2.591344 14 1 0 0.198286 1.268149 3.481487 15 1 0 0.737889 1.565972 0.427254 16 1 0 -0.126325 3.445530 0.304682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361365 0.000000 3 C 2.468802 2.836512 0.000000 4 C 1.405668 2.396709 1.419404 0.000000 5 H 1.100779 2.130586 3.446139 2.163382 0.000000 6 H 2.166264 3.368462 2.161722 1.100957 2.472417 7 H 3.444726 3.915788 1.098781 2.180588 4.318559 8 H 2.152485 1.099465 3.933491 3.405805 2.483935 9 C 3.077054 2.835389 2.124454 2.742797 3.930811 10 H 3.823428 3.358023 2.434984 3.438514 4.790355 11 H 3.508350 3.634199 2.325869 2.861702 4.222148 12 C 2.666725 2.124005 2.947581 2.993596 3.320601 13 H 3.352520 2.390541 3.751922 3.897039 3.985881 14 H 2.667217 2.502686 3.466848 3.111214 2.967541 15 H 2.150377 1.103084 2.601692 2.708730 3.109890 16 H 2.809500 2.715910 1.098955 2.193358 3.894602 6 7 8 9 10 6 H 0.000000 7 H 2.469061 0.000000 8 H 4.286378 5.007578 0.000000 9 C 3.433696 2.583237 3.657438 0.000000 10 H 4.218579 2.763374 4.157704 1.098345 0.000000 11 H 3.209902 2.375273 4.489480 1.099364 1.854503 12 C 3.745308 3.695495 2.620951 1.396185 2.166391 13 H 4.748813 4.549749 2.528181 2.168880 2.505588 14 H 3.610348 4.153033 2.828498 2.147178 3.116533 15 H 3.798069 3.659462 1.838659 2.692240 2.844829 16 H 3.123040 1.863445 3.754524 2.367371 2.261382 11 12 13 14 15 11 H 0.000000 12 C 2.167146 0.000000 13 H 3.084830 1.101310 0.000000 14 H 2.472881 1.101213 1.877129 0.000000 15 H 3.644540 2.359689 2.430371 3.115799 0.000000 16 H 2.940955 3.092096 3.608087 3.865029 2.072349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300224 0.659060 -0.234682 2 6 0 -0.453505 1.338421 0.586810 3 6 0 -0.300362 -1.490806 0.453314 4 6 0 -1.208904 -0.739867 -0.337477 5 1 0 -1.878826 1.210392 -0.991628 6 1 0 -1.671313 -1.244489 -1.199823 7 1 0 -0.108018 -2.543099 0.202311 8 1 0 -0.430470 2.437391 0.610456 9 6 0 1.520605 -0.565900 -0.131437 10 1 0 2.040356 -0.902400 0.775751 11 1 0 1.529889 -1.280905 -0.966471 12 6 0 1.358882 0.798401 -0.380157 13 1 0 1.901513 1.538729 0.228407 14 1 0 1.059645 1.109022 -1.393389 15 1 0 -0.056663 0.875801 1.506209 16 1 0 -0.085062 -1.196290 1.489947 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3302168 3.8678349 2.4713623 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1456671704 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.117122388850 A.U. after 15 cycles Convg = 0.3623D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023146641 0.016950363 0.008905136 2 6 0.027191711 -0.003638049 -0.006595331 3 6 -0.018664841 -0.037765575 0.006193269 4 6 0.021416099 0.027053868 -0.001662729 5 1 -0.003115667 -0.000231438 -0.002769272 6 1 -0.000962697 -0.001735398 -0.003102772 7 1 0.000208711 -0.001613067 -0.000967387 8 1 -0.000974343 -0.000159245 0.003091669 9 6 0.000718341 -0.010732876 0.003796376 10 1 0.001379960 -0.000327873 0.000569317 11 1 -0.000083582 -0.000789760 0.001129921 12 6 -0.002927499 0.015830755 -0.003710804 13 1 -0.002937324 -0.000747284 -0.001130276 14 1 0.002829166 -0.001508478 -0.001634790 15 1 0.000321388 -0.001031293 -0.001514841 16 1 -0.001252784 0.000445350 -0.000597486 ------------------------------------------------------------------- Cartesian Forces: Max 0.037765575 RMS 0.010394545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038366511 RMS 0.005415291 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09221 -0.00858 0.00863 0.00870 0.01313 Eigenvalues --- 0.01578 0.01714 0.02503 0.02723 0.02954 Eigenvalues --- 0.03121 0.03570 0.03703 0.03873 0.04142 Eigenvalues --- 0.04453 0.04635 0.04919 0.05234 0.06278 Eigenvalues --- 0.06366 0.06592 0.06855 0.07683 0.08860 Eigenvalues --- 0.09291 0.14538 0.17483 0.27637 0.30133 Eigenvalues --- 0.31081 0.31168 0.32237 0.32421 0.34102 Eigenvalues --- 0.35383 0.37195 0.38933 0.40574 0.41904 Eigenvalues --- 0.46602 0.50276 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.63792 -0.54431 -0.19302 -0.15088 0.13401 R7 D40 D6 D20 D42 1 0.13046 -0.12776 -0.12762 -0.12390 0.12129 RFO step: Lambda0=5.022667856D-05 Lambda=-9.45025763D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.06801937 RMS(Int)= 0.00370214 Iteration 2 RMS(Cart)= 0.00442781 RMS(Int)= 0.00136043 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00136038 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00136038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57261 0.02286 0.00000 0.06303 0.06423 2.63683 R2 2.65633 -0.01113 0.00000 0.01156 0.01301 2.66934 R3 2.08017 0.00098 0.00000 -0.00230 -0.00230 2.07787 R4 2.07769 -0.00012 0.00000 -0.00362 -0.00362 2.07406 R5 4.01379 -0.00297 0.00000 -0.00020 -0.00093 4.01286 R6 2.08453 0.00030 0.00000 0.00020 0.00020 2.08473 R7 2.68228 -0.03837 0.00000 -0.14418 -0.14394 2.53834 R8 2.07640 -0.00060 0.00000 0.01723 0.01868 2.09508 R9 4.01464 0.00307 0.00000 -0.06075 -0.06225 3.95239 R10 2.07672 -0.00053 0.00000 0.00699 0.00699 2.08371 R11 2.08051 -0.00062 0.00000 0.00345 0.00345 2.08396 R12 4.88161 -0.00133 0.00000 -0.03471 -0.03449 4.84712 R13 2.07557 0.00045 0.00000 0.00280 0.00280 2.07837 R14 2.07750 0.00037 0.00000 0.00511 0.00511 2.08261 R15 2.63841 -0.01527 0.00000 -0.04251 -0.04363 2.59477 R16 2.08117 -0.00229 0.00000 -0.00557 -0.00557 2.07560 R17 2.08099 -0.00187 0.00000 -0.00279 -0.00279 2.07820 A1 2.09481 -0.00107 0.00000 -0.00408 -0.00349 2.09132 A2 2.08510 0.00311 0.00000 -0.00973 -0.01006 2.07504 A3 2.07409 -0.00160 0.00000 0.01346 0.01296 2.08706 A4 2.12329 0.00224 0.00000 0.00747 0.00805 2.13135 A5 1.70028 -0.00342 0.00000 -0.04700 -0.05042 1.64985 A6 2.11463 -0.00186 0.00000 -0.00928 -0.00851 2.10611 A7 1.81939 -0.00008 0.00000 0.02137 0.02359 1.84298 A8 1.97549 0.00008 0.00000 -0.00226 -0.00319 1.97230 A9 1.53663 0.00232 0.00000 0.03958 0.03973 1.57637 A10 2.08455 -0.00160 0.00000 -0.01904 -0.01965 2.06490 A11 1.73652 0.00698 0.00000 0.07835 0.07604 1.81257 A12 2.10500 0.00199 0.00000 0.04524 0.04485 2.14985 A13 2.02400 -0.00146 0.00000 -0.04633 -0.04597 1.97803 A14 1.54583 -0.00216 0.00000 -0.03518 -0.03671 1.50912 A15 2.12628 -0.00028 0.00000 -0.02609 -0.02633 2.09996 A16 2.07847 -0.00139 0.00000 -0.07768 -0.07765 2.00082 A17 2.05187 0.00202 0.00000 0.10185 0.10196 2.15383 A18 1.61570 0.00336 0.00000 0.06000 0.06054 1.67624 A19 1.50390 -0.00046 0.00000 -0.01680 -0.01657 1.48733 A20 1.95537 -0.00258 0.00000 -0.03340 -0.03533 1.92005 A21 1.52792 0.00186 0.00000 0.08587 0.08669 1.61461 A22 1.16545 0.00024 0.00000 -0.04279 -0.04225 1.12320 A23 2.34326 -0.00148 0.00000 -0.04741 -0.05136 2.29191 A24 2.00878 0.00046 0.00000 0.00246 0.00232 2.01110 A25 2.09592 -0.00195 0.00000 -0.00004 0.00155 2.09748 A26 2.09578 0.00152 0.00000 -0.00583 -0.00709 2.08869 A27 1.84022 -0.00074 0.00000 -0.01587 -0.02195 1.81827 A28 1.56875 -0.00262 0.00000 -0.03049 -0.02624 1.54251 A29 1.68635 0.00178 0.00000 0.03105 0.03265 1.71901 A30 2.09597 0.00280 0.00000 0.02663 0.02623 2.12220 A31 2.06124 -0.00080 0.00000 0.00432 0.00531 2.06655 A32 2.04059 -0.00133 0.00000 -0.02525 -0.02551 2.01508 D1 3.02948 -0.00086 0.00000 0.00928 0.00781 3.03729 D2 1.07776 0.00083 0.00000 0.01362 0.01172 1.08948 D3 -0.53152 0.00046 0.00000 -0.00293 -0.00330 -0.53482 D4 0.14799 -0.00255 0.00000 0.00882 0.00838 0.15638 D5 -1.80372 -0.00087 0.00000 0.01316 0.01229 -1.79143 D6 2.87018 -0.00123 0.00000 -0.00339 -0.00272 2.86746 D7 0.06350 -0.00062 0.00000 -0.02709 -0.02619 0.03730 D8 -2.82647 -0.00254 0.00000 -0.03244 -0.03178 -2.85824 D9 2.94661 0.00176 0.00000 -0.03004 -0.03019 2.91642 D10 0.05665 -0.00016 0.00000 -0.03539 -0.03578 0.02087 D11 -1.20437 0.00366 0.00000 -0.11141 -0.11111 -1.31548 D12 2.96168 0.00169 0.00000 -0.12694 -0.12739 2.83428 D13 0.91794 0.00327 0.00000 -0.09930 -0.09953 0.81841 D14 2.89041 0.00264 0.00000 -0.10781 -0.10710 2.78331 D15 0.77328 0.00066 0.00000 -0.12334 -0.12339 0.64989 D16 -1.27046 0.00225 0.00000 -0.09570 -0.09552 -1.36599 D17 0.91051 0.00196 0.00000 -0.11739 -0.11750 0.79302 D18 -1.20662 -0.00002 0.00000 -0.13292 -0.13378 -1.34041 D19 3.03282 0.00156 0.00000 -0.10529 -0.10592 2.92690 D20 -2.92086 -0.00189 0.00000 -0.01744 -0.01528 -2.93614 D21 -0.02724 -0.00045 0.00000 -0.03657 -0.03573 -0.06297 D22 -1.01175 -0.00063 0.00000 0.03433 0.03505 -0.97670 D23 1.88187 0.00081 0.00000 0.01520 0.01460 1.89647 D24 0.62864 0.00145 0.00000 0.04963 0.05094 0.67958 D25 -2.76092 0.00289 0.00000 0.03049 0.03049 -2.73043 D26 2.76912 0.00284 0.00000 -0.08898 -0.09005 2.67907 D27 -1.50708 0.00311 0.00000 -0.09000 -0.09142 -1.59851 D28 0.60447 0.00414 0.00000 -0.10912 -0.11062 0.49385 D29 0.66057 0.00071 0.00000 -0.13417 -0.13402 0.52655 D30 2.66755 0.00098 0.00000 -0.13519 -0.13540 2.53215 D31 -1.50408 0.00202 0.00000 -0.15431 -0.15460 -1.65868 D32 0.32803 0.00365 0.00000 0.16018 0.15956 0.48759 D33 2.05704 0.00104 0.00000 0.12306 0.12279 2.17983 D34 -1.52974 0.00232 0.00000 0.13056 0.13156 -1.39818 D35 0.55165 0.00114 0.00000 0.20777 0.20462 0.75626 D36 2.28065 -0.00147 0.00000 0.17065 0.16784 2.44850 D37 -1.30612 -0.00020 0.00000 0.17815 0.17661 -1.12951 D38 -1.53748 0.00233 0.00000 0.10642 0.10595 -1.43153 D39 0.19153 -0.00028 0.00000 0.06931 0.06918 0.26070 D40 2.88794 0.00099 0.00000 0.07680 0.07794 2.96588 D41 2.05049 0.00216 0.00000 0.11450 0.11347 2.16396 D42 -2.50369 -0.00045 0.00000 0.07738 0.07670 -2.42698 D43 0.19273 0.00082 0.00000 0.08488 0.08547 0.27820 Item Value Threshold Converged? Maximum Force 0.038367 0.000450 NO RMS Force 0.005415 0.000300 NO Maximum Displacement 0.232917 0.001800 NO RMS Displacement 0.069045 0.001200 NO Predicted change in Energy=-6.887211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176032 1.026281 1.212292 2 6 0 0.192992 0.870373 0.992118 3 6 0 -0.958391 3.404367 1.100244 4 6 0 -1.732788 2.322459 1.284784 5 1 0 -1.758061 0.164756 1.570129 6 1 0 -2.740022 2.365839 1.731697 7 1 0 -1.375102 4.399178 1.356847 8 1 0 0.681042 -0.112159 1.024507 9 6 0 0.558864 3.182687 2.522644 10 1 0 1.316953 3.760826 1.974305 11 1 0 -0.098064 3.774476 3.180511 12 6 0 0.764248 1.851010 2.786922 13 1 0 1.756359 1.390670 2.685913 14 1 0 0.075032 1.342147 3.476459 15 1 0 0.755877 1.612070 0.400447 16 1 0 -0.153197 3.448917 0.348233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395352 0.000000 3 C 2.390651 2.785408 0.000000 4 C 1.412554 2.429575 1.343232 0.000000 5 H 1.099560 2.153741 3.369769 2.176636 0.000000 6 H 2.123738 3.374310 2.156730 1.102784 2.415599 7 H 3.381857 3.878712 1.108667 2.108529 4.257050 8 H 2.186328 1.097548 3.880648 3.438268 2.514679 9 C 3.062185 2.796993 2.091513 2.742984 3.922160 10 H 3.778012 3.253106 2.463379 3.441695 4.748767 11 H 3.548025 3.647958 2.281372 2.893866 4.287074 12 C 2.631411 2.123512 2.867976 2.951927 3.268957 13 H 3.302007 2.362999 3.733522 3.873698 3.885741 14 H 2.606028 2.531488 3.311663 3.005439 2.894921 15 H 2.175893 1.103190 2.576967 2.734988 3.127740 16 H 2.768023 2.680172 1.102652 2.154332 3.854132 6 7 8 9 10 6 H 0.000000 7 H 2.477496 0.000000 8 H 4.283021 4.968937 0.000000 9 C 3.489340 2.564987 3.621512 0.000000 10 H 4.296964 2.834768 4.038132 1.099827 0.000000 11 H 3.326149 2.312321 4.512349 1.102070 1.859407 12 C 3.695736 3.621477 2.639519 1.373095 2.147843 13 H 4.698822 4.541319 2.484968 2.161475 2.513384 14 H 3.466507 3.992629 2.914501 2.128719 3.106259 15 H 3.815980 3.636447 1.835215 2.647522 2.721946 16 H 3.127091 1.847526 3.719484 2.303470 2.214213 11 12 13 14 15 11 H 0.000000 12 C 2.144346 0.000000 13 H 3.060399 1.098362 0.000000 14 H 2.456375 1.099737 1.858542 0.000000 15 H 3.624082 2.398421 2.504662 3.162002 0.000000 16 H 2.851461 3.056504 3.653427 3.778408 2.050158 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274289 0.680003 -0.227957 2 6 0 -0.380504 1.355050 0.604190 3 6 0 -0.348357 -1.424524 0.426893 4 6 0 -1.223763 -0.728813 -0.317367 5 1 0 -1.833135 1.252069 -0.982586 6 1 0 -1.755392 -1.153773 -1.185072 7 1 0 -0.195242 -2.497340 0.192877 8 1 0 -0.321405 2.450693 0.630357 9 6 0 1.505248 -0.595823 -0.074933 10 1 0 2.003045 -0.842319 0.874308 11 1 0 1.545314 -1.383473 -0.844712 12 6 0 1.347381 0.715182 -0.451408 13 1 0 1.906814 1.525132 0.035846 14 1 0 1.001408 0.927956 -1.473392 15 1 0 -0.001106 0.880710 1.525106 16 1 0 -0.104596 -1.166113 1.470754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4398078 3.9089280 2.5347073 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8556987210 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.119738013875 A.U. after 14 cycles Convg = 0.6522D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018003315 0.002120597 -0.000019132 2 6 -0.016617795 0.002589171 -0.001345386 3 6 0.013901268 0.048599650 -0.013445847 4 6 -0.017096466 -0.055309276 0.011414012 5 1 -0.002380971 0.000269126 -0.003280587 6 1 -0.001275985 0.005387926 -0.002530635 7 1 0.003276971 -0.001442404 -0.001011165 8 1 -0.002650858 -0.000654311 0.004044094 9 6 -0.000061297 0.011014462 0.007673464 10 1 0.000426794 0.000379487 0.000658663 11 1 0.000363698 0.000534165 0.000354218 12 6 0.004110489 -0.007594027 0.000805266 13 1 0.000170612 -0.000976983 -0.002793684 14 1 0.000924091 -0.002662551 0.000204885 15 1 -0.000397133 -0.001142269 0.000380516 16 1 -0.000696733 -0.001112761 -0.001108684 ------------------------------------------------------------------- Cartesian Forces: Max 0.055309276 RMS 0.012247619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046013814 RMS 0.005738198 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09238 -0.01357 0.00866 0.01047 0.01293 Eigenvalues --- 0.01581 0.01736 0.02492 0.02738 0.02946 Eigenvalues --- 0.03114 0.03627 0.03705 0.03870 0.04270 Eigenvalues --- 0.04546 0.04831 0.04944 0.05223 0.06396 Eigenvalues --- 0.06574 0.06659 0.06965 0.07708 0.08961 Eigenvalues --- 0.09282 0.14523 0.17503 0.28963 0.30693 Eigenvalues --- 0.31093 0.31174 0.32239 0.32660 0.34110 Eigenvalues --- 0.35149 0.37149 0.38934 0.40655 0.41935 Eigenvalues --- 0.46654 0.53485 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R7 1 -0.63457 -0.54570 -0.19101 -0.15212 0.13744 R15 D42 D6 D20 D40 1 0.13375 0.12688 -0.12596 -0.12232 -0.12142 RFO step: Lambda0=6.588870420D-05 Lambda=-1.57111612D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.05960805 RMS(Int)= 0.00289779 Iteration 2 RMS(Cart)= 0.00291240 RMS(Int)= 0.00106859 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00106857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 -0.01476 0.00000 -0.02897 -0.02909 2.60775 R2 2.66934 -0.00515 0.00000 -0.04398 -0.04431 2.62504 R3 2.07787 -0.00002 0.00000 0.00506 0.00506 2.08293 R4 2.07406 -0.00047 0.00000 -0.00097 -0.00097 2.07309 R5 4.01286 0.00161 0.00000 -0.02960 -0.02992 3.98294 R6 2.08473 -0.00117 0.00000 -0.00402 -0.00402 2.08071 R7 2.53834 0.04601 0.00000 0.12695 0.12670 2.66504 R8 2.09508 -0.00245 0.00000 -0.01481 -0.01387 2.08121 R9 3.95239 0.00329 0.00000 0.11964 0.11917 4.07155 R10 2.08371 0.00020 0.00000 -0.00556 -0.00556 2.07815 R11 2.08396 0.00035 0.00000 -0.00166 -0.00166 2.08230 R12 4.84712 0.00240 0.00000 0.08224 0.08263 4.92976 R13 2.07837 0.00017 0.00000 0.00019 0.00019 2.07856 R14 2.08261 0.00028 0.00000 -0.00144 -0.00144 2.08117 R15 2.59477 0.01380 0.00000 0.01725 0.01767 2.61244 R16 2.07560 0.00082 0.00000 -0.00035 -0.00035 2.07525 R17 2.07820 0.00078 0.00000 0.00055 0.00055 2.07875 A1 2.09132 0.00353 0.00000 0.02079 0.02117 2.11249 A2 2.07504 0.00022 0.00000 0.02915 0.02891 2.10395 A3 2.08706 -0.00356 0.00000 -0.04005 -0.04120 2.04586 A4 2.13135 -0.00297 0.00000 -0.02032 -0.02130 2.11005 A5 1.64985 0.00242 0.00000 -0.01723 -0.01780 1.63206 A6 2.10611 0.00163 0.00000 -0.00027 0.00023 2.10634 A7 1.84298 -0.00120 0.00000 -0.02111 -0.02011 1.82288 A8 1.97230 0.00147 0.00000 0.02949 0.02975 2.00206 A9 1.57637 -0.00139 0.00000 0.01996 0.01864 1.59501 A10 2.06490 0.00424 0.00000 0.01390 0.01287 2.07777 A11 1.81257 -0.00775 0.00000 -0.03015 -0.03161 1.78096 A12 2.14985 -0.00289 0.00000 -0.02041 -0.01988 2.12997 A13 1.97803 0.00038 0.00000 0.02043 0.02095 1.99898 A14 1.50912 0.00343 0.00000 0.01057 0.01081 1.51993 A15 2.09996 0.00142 0.00000 0.02123 0.02167 2.12163 A16 2.00082 0.00441 0.00000 0.07512 0.07479 2.07561 A17 2.15383 -0.00563 0.00000 -0.08592 -0.08709 2.06674 A18 1.67624 -0.00116 0.00000 0.04775 0.04843 1.72466 A19 1.48733 0.00220 0.00000 0.01298 0.01107 1.49840 A20 1.92005 -0.00124 0.00000 -0.04490 -0.04437 1.87568 A21 1.61461 -0.00044 0.00000 0.09739 0.09759 1.71220 A22 1.12320 0.00245 0.00000 -0.00681 -0.00584 1.11736 A23 2.29191 -0.00230 0.00000 -0.08057 -0.08124 2.21066 A24 2.01110 -0.00050 0.00000 0.01490 0.01438 2.02548 A25 2.09748 0.00146 0.00000 -0.01468 -0.01462 2.08286 A26 2.08869 -0.00091 0.00000 -0.00429 -0.00388 2.08481 A27 1.81827 0.00463 0.00000 0.02289 0.01950 1.83777 A28 1.54251 -0.00013 0.00000 -0.02752 -0.02620 1.51631 A29 1.71901 -0.00543 0.00000 -0.02801 -0.02679 1.69221 A30 2.12220 -0.00105 0.00000 0.01969 0.01940 2.14160 A31 2.06655 0.00171 0.00000 0.02275 0.02363 2.09018 A32 2.01508 -0.00049 0.00000 -0.03130 -0.03226 1.98282 D1 3.03729 -0.00175 0.00000 -0.04498 -0.04549 2.99180 D2 1.08948 -0.00099 0.00000 -0.00012 -0.00258 1.08691 D3 -0.53482 -0.00100 0.00000 -0.01310 -0.01371 -0.54853 D4 0.15638 -0.00205 0.00000 -0.08140 -0.08194 0.07444 D5 -1.79143 -0.00129 0.00000 -0.03655 -0.03903 -1.83045 D6 2.86746 -0.00129 0.00000 -0.04953 -0.05016 2.81729 D7 0.03730 0.00041 0.00000 0.01593 0.01663 0.05394 D8 -2.85824 0.00038 0.00000 -0.01574 -0.01671 -2.87495 D9 2.91642 0.00129 0.00000 0.06305 0.06207 2.97849 D10 0.02087 0.00126 0.00000 0.03138 0.02873 0.04960 D11 -1.31548 -0.00215 0.00000 -0.08961 -0.09009 -1.40557 D12 2.83428 -0.00161 0.00000 -0.10522 -0.10513 2.72916 D13 0.81841 -0.00088 0.00000 -0.06825 -0.06871 0.74970 D14 2.78331 0.00044 0.00000 -0.05465 -0.05533 2.72798 D15 0.64989 0.00098 0.00000 -0.07026 -0.07036 0.57953 D16 -1.36599 0.00172 0.00000 -0.03329 -0.03394 -1.39993 D17 0.79302 -0.00052 0.00000 -0.08890 -0.08922 0.70379 D18 -1.34041 0.00003 0.00000 -0.10451 -0.10426 -1.44467 D19 2.92690 0.00076 0.00000 -0.06754 -0.06784 2.85906 D20 -2.93614 0.00294 0.00000 0.05768 0.06047 -2.87567 D21 -0.06297 0.00455 0.00000 0.11743 0.11724 0.05427 D22 -0.97670 0.00037 0.00000 0.03109 0.03225 -0.94445 D23 1.89647 0.00199 0.00000 0.09083 0.08901 1.98549 D24 0.67958 -0.00152 0.00000 0.01751 0.01899 0.69857 D25 -2.73043 0.00009 0.00000 0.07725 0.07575 -2.65468 D26 2.67907 -0.00284 0.00000 -0.12392 -0.12365 2.55542 D27 -1.59851 -0.00312 0.00000 -0.10996 -0.10914 -1.70765 D28 0.49385 -0.00341 0.00000 -0.11479 -0.11404 0.37981 D29 0.52655 -0.00004 0.00000 -0.10285 -0.10320 0.42335 D30 2.53215 -0.00032 0.00000 -0.08890 -0.08869 2.44347 D31 -1.65868 -0.00061 0.00000 -0.09373 -0.09358 -1.75226 D32 0.48759 -0.00456 0.00000 0.09312 0.09509 0.58268 D33 2.17983 -0.00205 0.00000 0.08094 0.08238 2.26221 D34 -1.39818 -0.00171 0.00000 0.10233 0.10431 -1.29387 D35 0.75626 -0.00472 0.00000 0.12759 0.12550 0.88176 D36 2.44850 -0.00221 0.00000 0.11541 0.11279 2.56129 D37 -1.12951 -0.00186 0.00000 0.13680 0.13472 -0.99479 D38 -1.43153 -0.00300 0.00000 0.07343 0.07387 -1.35766 D39 0.26070 -0.00048 0.00000 0.06125 0.06116 0.32187 D40 2.96588 -0.00014 0.00000 0.08264 0.08309 3.04897 D41 2.16396 -0.00301 0.00000 0.07976 0.08025 2.24421 D42 -2.42698 -0.00050 0.00000 0.06759 0.06754 -2.35944 D43 0.27820 -0.00015 0.00000 0.08898 0.08946 0.36766 Item Value Threshold Converged? Maximum Force 0.046014 0.000450 NO RMS Force 0.005738 0.000300 NO Maximum Displacement 0.214466 0.001800 NO RMS Displacement 0.060059 0.001200 NO Predicted change in Energy=-9.337675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139419 1.003830 1.214672 2 6 0 0.216935 0.875495 0.995300 3 6 0 -0.997402 3.440160 1.099194 4 6 0 -1.736177 2.255447 1.298082 5 1 0 -1.739493 0.136786 1.535721 6 1 0 -2.751047 2.334929 1.719891 7 1 0 -1.431841 4.400971 1.417037 8 1 0 0.709355 -0.102098 1.068205 9 6 0 0.613904 3.207347 2.510463 10 1 0 1.409452 3.711981 1.942760 11 1 0 0.015426 3.847248 3.177719 12 6 0 0.731074 1.858056 2.787658 13 1 0 1.688529 1.322691 2.736167 14 1 0 -0.015160 1.365485 3.428415 15 1 0 0.762660 1.622331 0.398005 16 1 0 -0.227087 3.523239 0.318762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379961 0.000000 3 C 2.443197 2.839527 0.000000 4 C 1.389109 2.410518 1.410280 0.000000 5 H 1.102237 2.159944 3.413727 2.131949 0.000000 6 H 2.150445 3.385838 2.163809 1.101908 2.426725 7 H 3.415704 3.914755 1.101326 2.170264 4.276916 8 H 2.159281 1.097033 3.932121 3.404628 2.504495 9 C 3.099791 2.809063 2.154574 2.810491 3.989604 10 H 3.789583 3.219538 2.564846 3.525916 4.781585 11 H 3.643110 3.692543 2.347724 3.022413 4.420795 12 C 2.588964 2.107679 2.888181 2.909310 3.260954 13 H 3.227060 2.322970 3.791779 3.829718 3.820835 14 H 2.509066 2.492791 3.270221 2.879627 2.839950 15 H 2.160415 1.101064 2.625640 2.730414 3.124422 16 H 2.825319 2.768648 1.099710 2.200845 3.903387 6 7 8 9 10 6 H 0.000000 7 H 2.469930 0.000000 8 H 4.282310 4.998404 0.000000 9 C 3.564970 2.608714 3.611322 0.000000 10 H 4.388131 2.970528 3.975196 1.099926 0.000000 11 H 3.473578 2.345462 4.530885 1.101308 1.867278 12 C 3.673241 3.608770 2.607527 1.382444 2.147344 13 H 4.665542 4.577404 2.402271 2.181213 2.532999 14 H 3.368079 3.907276 2.872162 2.151932 3.121335 15 H 3.821167 3.684440 1.850856 2.645161 2.677917 16 H 3.121798 1.851501 3.818594 2.368672 2.313277 11 12 13 14 15 11 H 0.000000 12 C 2.149693 0.000000 13 H 3.060658 1.098175 0.000000 14 H 2.494580 1.100027 1.839455 0.000000 15 H 3.638052 2.401459 2.532591 3.139165 0.000000 16 H 2.887461 3.128315 3.788911 3.790878 2.144604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.335677 0.553630 -0.198049 2 6 0 -0.516673 1.299663 0.624726 3 6 0 -0.181489 -1.511886 0.410806 4 6 0 -1.158420 -0.817554 -0.332430 5 1 0 -2.004413 1.048773 -0.920927 6 1 0 -1.647252 -1.338415 -1.171446 7 1 0 0.101386 -2.530495 0.102040 8 1 0 -0.565468 2.395610 0.624376 9 6 0 1.608154 -0.406828 -0.056327 10 1 0 2.128549 -0.513806 0.906784 11 1 0 1.803556 -1.193677 -0.801690 12 6 0 1.220619 0.850445 -0.480864 13 1 0 1.648957 1.773967 -0.069010 14 1 0 0.778976 0.977175 -1.480339 15 1 0 -0.083317 0.858530 1.535740 16 1 0 0.019947 -1.282493 1.467293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762624 3.8705446 2.5042109 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3870633424 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.118985462703 A.U. after 14 cycles Convg = 0.2453D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006228406 -0.002471900 0.000548432 2 6 0.003501196 0.001091751 0.000704114 3 6 -0.009702063 -0.021360872 0.005519893 4 6 0.012552832 0.032134457 -0.001823239 5 1 0.001132545 -0.002030158 -0.001984341 6 1 0.000141147 -0.000248751 -0.001327043 7 1 0.000150857 -0.002111136 -0.001181456 8 1 -0.000282663 -0.000907905 0.001123424 9 6 -0.005659604 0.000156062 0.002841942 10 1 -0.001791802 0.000865690 0.000331675 11 1 -0.000665488 0.000338133 -0.002442650 12 6 0.003586114 -0.005219477 -0.003094666 13 1 0.002587216 0.001806432 -0.002428161 14 1 0.000295642 0.001212064 0.002934891 15 1 0.000970558 -0.000893830 -0.000561566 16 1 -0.000588081 -0.002360560 0.000838752 ------------------------------------------------------------------- Cartesian Forces: Max 0.032134457 RMS 0.006435401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027730587 RMS 0.003330719 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09228 -0.00470 0.00865 0.00975 0.01270 Eigenvalues --- 0.01555 0.01720 0.02506 0.02730 0.02961 Eigenvalues --- 0.03128 0.03648 0.03688 0.03870 0.04241 Eigenvalues --- 0.04549 0.04802 0.05044 0.05282 0.06368 Eigenvalues --- 0.06475 0.06685 0.06919 0.07705 0.08975 Eigenvalues --- 0.09233 0.14421 0.17423 0.29085 0.31053 Eigenvalues --- 0.31164 0.31600 0.32226 0.33279 0.34106 Eigenvalues --- 0.35567 0.37048 0.38933 0.40680 0.42089 Eigenvalues --- 0.46620 0.56085 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R7 1 -0.63190 -0.54689 -0.19511 -0.15297 0.14016 R15 D40 D20 D42 D6 1 0.13389 -0.12548 -0.12470 0.12353 -0.12323 RFO step: Lambda0=1.100699719D-05 Lambda=-6.18803423D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08109821 RMS(Int)= 0.00435411 Iteration 2 RMS(Cart)= 0.00483724 RMS(Int)= 0.00210888 Iteration 3 RMS(Cart)= 0.00001381 RMS(Int)= 0.00210884 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00210884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60775 0.00478 0.00000 0.00190 0.00373 2.61148 R2 2.62504 0.00636 0.00000 0.01228 0.01401 2.63904 R3 2.08293 0.00040 0.00000 -0.00142 -0.00142 2.08150 R4 2.07309 0.00076 0.00000 0.00177 0.00177 2.07486 R5 3.98294 -0.00094 0.00000 0.00192 0.00210 3.98503 R6 2.08071 0.00018 0.00000 0.00085 0.00085 2.08156 R7 2.66504 -0.02773 0.00000 -0.03382 -0.03384 2.63120 R8 2.08121 -0.00124 0.00000 -0.00389 -0.00142 2.07978 R9 4.07155 -0.00143 0.00000 -0.01793 -0.02188 4.04968 R10 2.07815 -0.00119 0.00000 0.00099 0.00099 2.07914 R11 2.08230 -0.00066 0.00000 0.00028 0.00028 2.08258 R12 4.92976 -0.00163 0.00000 -0.03199 -0.03104 4.89871 R13 2.07856 -0.00107 0.00000 -0.00044 -0.00044 2.07812 R14 2.08117 -0.00092 0.00000 -0.00139 -0.00139 2.07978 R15 2.61244 0.00024 0.00000 0.00329 0.00186 2.61430 R16 2.07525 0.00149 0.00000 0.00210 0.00210 2.07735 R17 2.07875 0.00097 0.00000 0.00011 0.00011 2.07886 A1 2.11249 -0.00310 0.00000 -0.00661 -0.00570 2.10679 A2 2.10395 -0.00077 0.00000 -0.00837 -0.00895 2.09500 A3 2.04586 0.00397 0.00000 0.01683 0.01617 2.06203 A4 2.11005 0.00114 0.00000 -0.00211 -0.00181 2.10824 A5 1.63206 0.00152 0.00000 0.04620 0.04255 1.67461 A6 2.10634 -0.00135 0.00000 0.00155 0.00211 2.10845 A7 1.82288 -0.00111 0.00000 -0.01917 -0.01669 1.80618 A8 2.00206 0.00000 0.00000 -0.00422 -0.00473 1.99733 A9 1.59501 -0.00015 0.00000 -0.01670 -0.01668 1.57832 A10 2.07777 -0.00222 0.00000 0.00683 0.00617 2.08394 A11 1.78096 0.00464 0.00000 -0.00340 -0.00755 1.77341 A12 2.12997 -0.00006 0.00000 -0.00340 -0.00363 2.12634 A13 1.99898 0.00123 0.00000 -0.00159 0.00022 1.99920 A14 1.51993 -0.00239 0.00000 0.00620 0.00669 1.52662 A15 2.12163 0.00101 0.00000 0.00016 -0.00055 2.12107 A16 2.07561 -0.00061 0.00000 -0.01228 -0.01239 2.06322 A17 2.06674 -0.00016 0.00000 0.01426 0.01476 2.08151 A18 1.72466 -0.00077 0.00000 -0.06219 -0.06078 1.66388 A19 1.49840 -0.00115 0.00000 0.01649 0.01567 1.51407 A20 1.87568 0.00087 0.00000 0.03394 0.03126 1.90694 A21 1.71220 -0.00093 0.00000 -0.11803 -0.11606 1.59615 A22 1.11736 -0.00109 0.00000 0.04237 0.04469 1.16205 A23 2.21066 0.00109 0.00000 0.08042 0.07327 2.28394 A24 2.02548 -0.00086 0.00000 -0.00611 -0.00661 2.01888 A25 2.08286 -0.00062 0.00000 0.00173 0.00387 2.08673 A26 2.08481 0.00193 0.00000 0.00928 0.00812 2.09293 A27 1.83777 -0.00375 0.00000 0.03834 0.02977 1.86754 A28 1.51631 0.00157 0.00000 0.01071 0.01630 1.53261 A29 1.69221 0.00315 0.00000 -0.02674 -0.02396 1.66826 A30 2.14160 0.00033 0.00000 -0.02086 -0.02143 2.12017 A31 2.09018 -0.00172 0.00000 -0.00975 -0.00828 2.08189 A32 1.98282 0.00126 0.00000 0.02176 0.02117 2.00399 D1 2.99180 0.00052 0.00000 -0.00215 -0.00411 2.98769 D2 1.08691 0.00054 0.00000 -0.00888 -0.01168 1.07523 D3 -0.54853 -0.00006 0.00000 -0.01720 -0.01803 -0.56656 D4 0.07444 -0.00055 0.00000 -0.01411 -0.01434 0.06010 D5 -1.83045 -0.00054 0.00000 -0.02084 -0.02191 -1.85236 D6 2.81729 -0.00114 0.00000 -0.02916 -0.02826 2.78904 D7 0.05394 0.00064 0.00000 -0.00456 -0.00388 0.05006 D8 -2.87495 -0.00063 0.00000 -0.01796 -0.01578 -2.89073 D9 2.97849 0.00113 0.00000 0.00401 0.00311 2.98160 D10 0.04960 -0.00014 0.00000 -0.00940 -0.00879 0.04080 D11 -1.40557 0.00328 0.00000 0.14739 0.14735 -1.25822 D12 2.72916 0.00290 0.00000 0.16168 0.16082 2.88998 D13 0.74970 0.00147 0.00000 0.13841 0.13786 0.88756 D14 2.72798 0.00180 0.00000 0.13819 0.13867 2.86665 D15 0.57953 0.00142 0.00000 0.15248 0.15214 0.73167 D16 -1.39993 0.00000 0.00000 0.12921 0.12918 -1.27075 D17 0.70379 0.00201 0.00000 0.15050 0.15060 0.85439 D18 -1.44467 0.00163 0.00000 0.16479 0.16407 -1.28059 D19 2.85906 0.00021 0.00000 0.14152 0.14111 3.00017 D20 -2.87567 -0.00238 0.00000 -0.03315 -0.02953 -2.90520 D21 0.05427 -0.00117 0.00000 -0.02293 -0.02072 0.03354 D22 -0.94445 0.00007 0.00000 -0.04218 -0.03944 -0.98390 D23 1.98549 0.00128 0.00000 -0.03196 -0.03064 1.95484 D24 0.69857 0.00015 0.00000 -0.03777 -0.03714 0.66143 D25 -2.65468 0.00136 0.00000 -0.02754 -0.02834 -2.68302 D26 2.55542 0.00112 0.00000 0.14556 0.14507 2.70049 D27 -1.70765 0.00010 0.00000 0.14199 0.14082 -1.56683 D28 0.37981 0.00184 0.00000 0.16029 0.15854 0.53835 D29 0.42335 0.00136 0.00000 0.14793 0.14790 0.57126 D30 2.44347 0.00034 0.00000 0.14437 0.14365 2.58712 D31 -1.75226 0.00208 0.00000 0.16267 0.16137 -1.59089 D32 0.58268 -0.00007 0.00000 -0.17015 -0.16935 0.41334 D33 2.26221 -0.00055 0.00000 -0.13818 -0.13722 2.12499 D34 -1.29387 -0.00062 0.00000 -0.15866 -0.15587 -1.44974 D35 0.88176 -0.00049 0.00000 -0.22210 -0.22748 0.65428 D36 2.56129 -0.00097 0.00000 -0.19013 -0.19536 2.36594 D37 -0.99479 -0.00104 0.00000 -0.21061 -0.21400 -1.20879 D38 -1.35766 0.00062 0.00000 -0.11645 -0.11643 -1.47409 D39 0.32187 0.00014 0.00000 -0.08448 -0.08431 0.23756 D40 3.04897 0.00008 0.00000 -0.10496 -0.10296 2.94602 D41 2.24421 -0.00024 0.00000 -0.12665 -0.12794 2.11628 D42 -2.35944 -0.00072 0.00000 -0.09467 -0.09581 -2.45526 D43 0.36766 -0.00078 0.00000 -0.11516 -0.11446 0.25320 Item Value Threshold Converged? Maximum Force 0.027731 0.000450 NO RMS Force 0.003331 0.000300 NO Maximum Displacement 0.299422 0.001800 NO RMS Displacement 0.081793 0.001200 NO Predicted change in Energy=-4.973111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173976 1.015886 1.223837 2 6 0 0.182021 0.849646 1.015547 3 6 0 -0.967516 3.436104 1.073769 4 6 0 -1.735390 2.293299 1.281296 5 1 0 -1.791052 0.162170 1.545790 6 1 0 -2.756565 2.396032 1.682758 7 1 0 -1.379755 4.420319 1.343292 8 1 0 0.648484 -0.139571 1.112476 9 6 0 0.560679 3.204231 2.558118 10 1 0 1.309574 3.811792 2.029585 11 1 0 -0.105253 3.754946 3.239670 12 6 0 0.796666 1.856631 2.763456 13 1 0 1.794079 1.419275 2.614048 14 1 0 0.143288 1.293905 3.446551 15 1 0 0.749052 1.562104 0.395698 16 1 0 -0.164626 3.467130 0.322159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381936 0.000000 3 C 2.433640 2.831005 0.000000 4 C 1.396521 2.414791 1.392373 0.000000 5 H 1.101484 2.155643 3.408763 2.148200 0.000000 6 H 2.149419 3.386999 2.157154 1.102055 2.437441 7 H 3.412738 3.911043 1.100573 2.157437 4.282756 8 H 2.160751 1.097968 3.924081 3.410310 2.496026 9 C 3.094866 2.840243 2.142997 2.780648 3.976127 10 H 3.825486 3.327755 2.497972 3.483900 4.813281 11 H 3.564857 3.670152 2.352931 2.937514 4.314996 12 C 2.638316 2.108789 2.908971 2.966275 3.324183 13 H 3.302236 2.340601 3.750529 3.872634 3.946473 14 H 2.598642 2.471567 3.384228 3.035877 2.938603 15 H 2.163841 1.101514 2.630259 2.737039 3.120041 16 H 2.800073 2.729867 1.100233 2.182916 3.881404 6 7 8 9 10 6 H 0.000000 7 H 2.471554 0.000000 8 H 4.283558 4.995961 0.000000 9 C 3.524705 2.592288 3.643982 0.000000 10 H 4.319508 2.841442 4.109914 1.099691 0.000000 11 H 3.361559 2.379774 4.501149 1.100575 1.862598 12 C 3.752907 3.650503 2.594709 1.383430 2.150417 13 H 4.746548 4.549100 2.448899 2.170363 2.510076 14 H 3.568585 4.064212 2.785315 2.147761 3.115729 15 H 3.826396 3.687702 1.849211 2.721788 2.836347 16 H 3.117151 1.851437 3.780746 2.365311 2.281964 11 12 13 14 15 11 H 0.000000 12 C 2.154957 0.000000 13 H 3.074773 1.099289 0.000000 14 H 2.482196 1.100083 1.853076 0.000000 15 H 3.691418 2.386481 2.456330 3.121952 0.000000 16 H 2.932274 3.078591 3.644584 3.818317 2.114081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.300119 0.639555 -0.227443 2 6 0 -0.439937 1.346556 0.591082 3 6 0 -0.299230 -1.476769 0.437388 4 6 0 -1.210763 -0.750713 -0.324618 5 1 0 -1.926657 1.172419 -0.960090 6 1 0 -1.738894 -1.250111 -1.152992 7 1 0 -0.096841 -2.527777 0.181103 8 1 0 -0.410852 2.443749 0.561817 9 6 0 1.554316 -0.550602 -0.109437 10 1 0 2.079157 -0.815803 0.819826 11 1 0 1.614269 -1.293222 -0.919489 12 6 0 1.328122 0.780844 -0.409384 13 1 0 1.842755 1.586824 0.132819 14 1 0 0.974127 1.053329 -1.414681 15 1 0 -0.061491 0.905448 1.526783 16 1 0 -0.069907 -1.208084 1.479372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773675 3.8577613 2.4765975 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2664369735 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114741293897 A.U. after 15 cycles Convg = 0.1464D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001222085 0.001394958 0.000965013 2 6 0.000440461 0.000500842 -0.000609052 3 6 -0.004681048 -0.008008496 0.001940660 4 6 0.006478650 0.010798875 0.000072126 5 1 0.000086651 -0.000775412 -0.001270638 6 1 -0.000055108 0.000247361 -0.000978840 7 1 0.000167646 -0.001023618 -0.000840548 8 1 -0.000627568 -0.000433534 0.001238199 9 6 -0.002424820 -0.001327457 0.002018144 10 1 -0.000839759 0.000485976 0.000379770 11 1 -0.000519184 -0.000157577 -0.001308988 12 6 0.001346214 -0.000518006 -0.001588048 13 1 0.000682114 0.000898791 -0.001727630 14 1 0.000960887 -0.000105772 0.001283212 15 1 0.000497938 -0.000593986 -0.000089938 16 1 -0.000290988 -0.001382943 0.000516557 ------------------------------------------------------------------- Cartesian Forces: Max 0.010798875 RMS 0.002457388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011755249 RMS 0.001382961 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09257 0.00125 0.00863 0.00922 0.01205 Eigenvalues --- 0.01543 0.01705 0.02501 0.02713 0.02965 Eigenvalues --- 0.03118 0.03652 0.03736 0.03905 0.04269 Eigenvalues --- 0.04568 0.04820 0.05065 0.05315 0.06358 Eigenvalues --- 0.06467 0.06745 0.06884 0.07762 0.09115 Eigenvalues --- 0.09334 0.14490 0.17710 0.29331 0.31059 Eigenvalues --- 0.31166 0.31774 0.32247 0.33790 0.34114 Eigenvalues --- 0.36172 0.37199 0.38935 0.40729 0.42243 Eigenvalues --- 0.46807 0.58081 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R7 1 -0.63481 -0.54604 -0.19487 -0.15136 0.13543 R15 D6 D40 D42 D20 1 0.13357 -0.12769 -0.12469 0.12399 -0.12352 RFO step: Lambda0=8.292344923D-07 Lambda=-2.60473351D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06684156 RMS(Int)= 0.00293479 Iteration 2 RMS(Cart)= 0.00333837 RMS(Int)= 0.00124168 Iteration 3 RMS(Cart)= 0.00000413 RMS(Int)= 0.00124167 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61148 0.00072 0.00000 -0.00404 -0.00295 2.60853 R2 2.63904 0.00057 0.00000 0.00046 0.00134 2.64038 R3 2.08150 0.00018 0.00000 0.00064 0.00064 2.08214 R4 2.07486 0.00023 0.00000 0.00088 0.00088 2.07574 R5 3.98503 -0.00078 0.00000 0.00902 0.00920 3.99423 R6 2.08156 -0.00008 0.00000 -0.00129 -0.00129 2.08027 R7 2.63120 -0.01176 0.00000 -0.02656 -0.02673 2.60447 R8 2.07978 -0.00080 0.00000 -0.00187 -0.00059 2.07919 R9 4.04968 -0.00071 0.00000 -0.02526 -0.02751 4.02217 R10 2.07914 -0.00060 0.00000 0.00040 0.00040 2.07954 R11 2.08258 -0.00028 0.00000 0.00081 0.00081 2.08339 R12 4.89871 -0.00049 0.00000 -0.01095 -0.01034 4.88837 R13 2.07812 -0.00049 0.00000 -0.00019 -0.00019 2.07792 R14 2.07978 -0.00058 0.00000 -0.00157 -0.00157 2.07821 R15 2.61430 -0.00097 0.00000 -0.00695 -0.00770 2.60661 R16 2.07735 0.00050 0.00000 0.00222 0.00222 2.07957 R17 2.07886 0.00028 0.00000 -0.00079 -0.00079 2.07807 A1 2.10679 -0.00073 0.00000 0.00612 0.00681 2.11360 A2 2.09500 -0.00022 0.00000 -0.00110 -0.00169 2.09332 A3 2.06203 0.00107 0.00000 0.00014 -0.00047 2.06157 A4 2.10824 0.00042 0.00000 -0.00758 -0.00758 2.10067 A5 1.67461 0.00036 0.00000 0.01789 0.01565 1.69026 A6 2.10845 -0.00055 0.00000 0.00277 0.00326 2.11171 A7 1.80618 -0.00061 0.00000 -0.02036 -0.01878 1.78740 A8 1.99733 0.00017 0.00000 0.00872 0.00846 2.00579 A9 1.57832 0.00006 0.00000 -0.00792 -0.00782 1.57050 A10 2.08394 -0.00083 0.00000 0.00608 0.00552 2.08945 A11 1.77341 0.00149 0.00000 -0.01696 -0.01916 1.75425 A12 2.12634 -0.00007 0.00000 -0.00736 -0.00761 2.11873 A13 1.99920 0.00052 0.00000 0.00554 0.00676 2.00596 A14 1.52662 -0.00094 0.00000 -0.00088 -0.00088 1.52574 A15 2.12107 0.00042 0.00000 0.00204 0.00156 2.12263 A16 2.06322 0.00016 0.00000 0.00462 0.00444 2.06766 A17 2.08151 -0.00043 0.00000 -0.00144 -0.00129 2.08022 A18 1.66388 -0.00032 0.00000 -0.04633 -0.04580 1.61808 A19 1.51407 -0.00061 0.00000 0.00609 0.00574 1.51982 A20 1.90694 0.00036 0.00000 0.02439 0.02315 1.93009 A21 1.59615 -0.00045 0.00000 -0.09108 -0.08969 1.50646 A22 1.16205 -0.00045 0.00000 0.03496 0.03623 1.19829 A23 2.28394 0.00037 0.00000 0.05202 0.04729 2.33123 A24 2.01888 -0.00036 0.00000 -0.00503 -0.00548 2.01339 A25 2.08673 -0.00022 0.00000 0.00614 0.00743 2.09416 A26 2.09293 0.00080 0.00000 0.00481 0.00416 2.09708 A27 1.86754 -0.00157 0.00000 0.02070 0.01563 1.88316 A28 1.53261 0.00054 0.00000 0.01219 0.01536 1.54797 A29 1.66826 0.00113 0.00000 -0.02566 -0.02416 1.64410 A30 2.12017 0.00019 0.00000 -0.01730 -0.01767 2.10250 A31 2.08189 -0.00043 0.00000 0.00732 0.00832 2.09021 A32 2.00399 0.00027 0.00000 0.00651 0.00625 2.01024 D1 2.98769 0.00007 0.00000 -0.02300 -0.02426 2.96343 D2 1.07523 0.00044 0.00000 -0.00794 -0.00956 1.06567 D3 -0.56656 0.00024 0.00000 -0.00988 -0.01038 -0.57694 D4 0.06010 -0.00072 0.00000 -0.05122 -0.05140 0.00870 D5 -1.85236 -0.00035 0.00000 -0.03615 -0.03670 -1.88906 D6 2.78904 -0.00055 0.00000 -0.03809 -0.03752 2.75152 D7 0.05006 0.00011 0.00000 -0.00926 -0.00863 0.04142 D8 -2.89073 -0.00066 0.00000 -0.03894 -0.03756 -2.92829 D9 2.98160 0.00074 0.00000 0.01826 0.01786 2.99946 D10 0.04080 -0.00004 0.00000 -0.01141 -0.01107 0.02974 D11 -1.25822 0.00147 0.00000 0.11996 0.11952 -1.13870 D12 2.88998 0.00132 0.00000 0.13105 0.13035 3.02033 D13 0.88756 0.00099 0.00000 0.12349 0.12300 1.01056 D14 2.86665 0.00106 0.00000 0.12746 0.12750 2.99415 D15 0.73167 0.00091 0.00000 0.13854 0.13833 0.86999 D16 -1.27075 0.00058 0.00000 0.13098 0.13097 -1.13978 D17 0.85439 0.00095 0.00000 0.12303 0.12290 0.97729 D18 -1.28059 0.00080 0.00000 0.13412 0.13373 -1.14687 D19 3.00017 0.00047 0.00000 0.12656 0.12637 3.12654 D20 -2.90520 -0.00118 0.00000 -0.02947 -0.02735 -2.93255 D21 0.03354 -0.00033 0.00000 0.00119 0.00242 0.03596 D22 -0.98390 -0.00008 0.00000 -0.02882 -0.02708 -1.01098 D23 1.95484 0.00078 0.00000 0.00184 0.00269 1.95753 D24 0.66143 -0.00027 0.00000 -0.04256 -0.04202 0.61941 D25 -2.68302 0.00058 0.00000 -0.01189 -0.01225 -2.69526 D26 2.70049 0.00065 0.00000 0.11585 0.11550 2.81599 D27 -1.56683 0.00024 0.00000 0.11212 0.11150 -1.45533 D28 0.53835 0.00092 0.00000 0.12295 0.12178 0.66013 D29 0.57126 0.00080 0.00000 0.12487 0.12476 0.69601 D30 2.58712 0.00040 0.00000 0.12113 0.12076 2.70788 D31 -1.59089 0.00108 0.00000 0.13197 0.13104 -1.45985 D32 0.41334 -0.00011 0.00000 -0.13320 -0.13282 0.28052 D33 2.12499 -0.00040 0.00000 -0.11126 -0.11083 2.01416 D34 -1.44974 -0.00025 0.00000 -0.11882 -0.11737 -1.56711 D35 0.65428 -0.00049 0.00000 -0.18667 -0.18957 0.46471 D36 2.36594 -0.00078 0.00000 -0.16472 -0.16758 2.19835 D37 -1.20879 -0.00062 0.00000 -0.17229 -0.17412 -1.38292 D38 -1.47409 0.00016 0.00000 -0.09482 -0.09480 -1.56890 D39 0.23756 -0.00012 0.00000 -0.07288 -0.07281 0.16475 D40 2.94602 0.00003 0.00000 -0.08044 -0.07935 2.86666 D41 2.11628 -0.00029 0.00000 -0.10836 -0.10908 2.00719 D42 -2.45526 -0.00058 0.00000 -0.08641 -0.08709 -2.54235 D43 0.25320 -0.00043 0.00000 -0.09398 -0.09363 0.15957 Item Value Threshold Converged? Maximum Force 0.011755 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.250957 0.001800 NO RMS Displacement 0.066859 0.001200 NO Predicted change in Energy=-1.892645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188781 1.032728 1.239286 2 6 0 0.159780 0.827529 1.027832 3 6 0 -0.944074 3.436658 1.060168 4 6 0 -1.725217 2.322291 1.278136 5 1 0 -1.829808 0.193921 1.554714 6 1 0 -2.755433 2.451972 1.648680 7 1 0 -1.343318 4.435940 1.289541 8 1 0 0.597584 -0.170586 1.164384 9 6 0 0.515550 3.192942 2.589993 10 1 0 1.219859 3.880553 2.099856 11 1 0 -0.204485 3.664980 3.274218 12 6 0 0.843399 1.861523 2.739867 13 1 0 1.861368 1.508894 2.515352 14 1 0 0.276089 1.235578 3.443869 15 1 0 0.742546 1.505836 0.385870 16 1 0 -0.115347 3.423140 0.336282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380376 0.000000 3 C 2.422983 2.833213 0.000000 4 C 1.397228 2.418714 1.378227 0.000000 5 H 1.101820 2.153492 3.397712 2.148812 0.000000 6 H 2.153196 3.394516 2.144055 1.102482 2.442213 7 H 3.407090 3.917707 1.100260 2.147903 4.278050 8 H 2.155151 1.098432 3.924256 3.409219 2.485449 9 C 3.065237 2.856938 2.128442 2.738619 3.945457 10 H 3.827824 3.404990 2.441433 3.431745 4.815485 11 H 3.469659 3.637316 2.345451 2.846011 4.200788 12 C 2.658646 2.113655 2.915047 2.991112 3.366232 13 H 3.340433 2.360588 3.701938 3.880194 4.034447 14 H 2.654652 2.453011 3.466350 3.142700 3.014757 15 H 2.163834 1.100832 2.650932 2.748197 3.115176 16 H 2.771596 2.700210 1.100447 2.165788 3.853804 6 7 8 9 10 6 H 0.000000 7 H 2.461540 0.000000 8 H 4.284282 5.000285 0.000000 9 C 3.483451 2.586815 3.654095 0.000000 10 H 4.248217 2.744984 4.204053 1.099588 0.000000 11 H 3.259002 2.414594 4.450425 1.099743 1.858589 12 C 3.806693 3.675976 2.583029 1.379356 2.151236 13 H 4.791176 4.510014 2.498584 2.157039 2.491774 14 H 3.727256 4.184008 2.697538 2.148887 3.113352 15 H 3.837410 3.708498 1.854047 2.784961 2.967297 16 H 3.104128 1.855365 3.756180 2.351645 2.258803 11 12 13 14 15 11 H 0.000000 12 C 2.153149 0.000000 13 H 3.080964 1.100461 0.000000 14 H 2.482282 1.099667 1.857406 0.000000 15 H 3.728448 2.382852 2.405507 3.105153 0.000000 16 H 2.949220 3.022426 3.509998 3.820437 2.101069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247535 0.715696 -0.249198 2 6 0 -0.360628 1.390173 0.565611 3 6 0 -0.400645 -1.440794 0.460150 4 6 0 -1.247971 -0.679927 -0.316142 5 1 0 -1.846838 1.271224 -0.988273 6 1 0 -1.823051 -1.167282 -1.120649 7 1 0 -0.282293 -2.513819 0.247591 8 1 0 -0.254063 2.480628 0.487486 9 6 0 1.485724 -0.668356 -0.152398 10 1 0 1.995101 -1.062267 0.738930 11 1 0 1.428265 -1.359366 -1.006001 12 6 0 1.408831 0.693566 -0.357044 13 1 0 1.982272 1.386321 0.277204 14 1 0 1.140138 1.082005 -1.350113 15 1 0 -0.030518 0.959241 1.523295 16 1 0 -0.135681 -1.138839 1.484650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751703 3.8839572 2.4735721 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3632718297 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112922862395 A.U. after 14 cycles Convg = 0.7638D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001593754 -0.001357711 -0.000023485 2 6 -0.000396138 -0.000451679 -0.000306362 3 6 0.001063028 0.002518573 -0.002156316 4 6 -0.002944770 0.000289684 0.000047918 5 1 0.000345813 -0.000398847 -0.000088651 6 1 -0.000028810 -0.000727313 0.000092060 7 1 0.000664672 -0.000401194 -0.000692511 8 1 -0.000189136 -0.000127650 0.000178075 9 6 -0.001014070 0.002507880 0.003076804 10 1 0.000280613 0.000273222 0.000567822 11 1 -0.000341132 0.000032961 0.000180771 12 6 0.003062421 -0.001466528 -0.000044134 13 1 -0.000278559 -0.000129904 -0.001221934 14 1 0.000627206 -0.000244657 0.000476854 15 1 0.000721064 -0.000392640 0.000163277 16 1 0.000021552 0.000075802 -0.000250189 ------------------------------------------------------------------- Cartesian Forces: Max 0.003076804 RMS 0.001115141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003329656 RMS 0.000685509 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09319 0.00074 0.00831 0.00960 0.01337 Eigenvalues --- 0.01554 0.01765 0.02415 0.02651 0.02920 Eigenvalues --- 0.03113 0.03659 0.03718 0.03843 0.04242 Eigenvalues --- 0.04508 0.04828 0.05043 0.05359 0.06316 Eigenvalues --- 0.06397 0.06789 0.06859 0.07825 0.09165 Eigenvalues --- 0.09392 0.14483 0.17902 0.29470 0.31060 Eigenvalues --- 0.31167 0.31801 0.32266 0.34008 0.34123 Eigenvalues --- 0.36332 0.37295 0.38936 0.40748 0.42294 Eigenvalues --- 0.46835 0.59306 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.64974 -0.53328 -0.20005 -0.15115 0.13561 R7 D42 D40 D6 D20 1 0.13297 0.12964 -0.11811 -0.11808 -0.11478 RFO step: Lambda0=2.367210346D-05 Lambda=-1.84064542D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07148522 RMS(Int)= 0.00462673 Iteration 2 RMS(Cart)= 0.00505423 RMS(Int)= 0.00154566 Iteration 3 RMS(Cart)= 0.00002173 RMS(Int)= 0.00154549 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00154549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60853 0.00148 0.00000 0.01745 0.01885 2.62738 R2 2.64038 0.00173 0.00000 0.00206 0.00380 2.64417 R3 2.08214 0.00008 0.00000 -0.00231 -0.00231 2.07982 R4 2.07574 0.00006 0.00000 0.00144 0.00144 2.07718 R5 3.99423 0.00126 0.00000 -0.04354 -0.04363 3.95060 R6 2.08027 0.00004 0.00000 0.00119 0.00119 2.08146 R7 2.60447 0.00333 0.00000 0.02007 0.02046 2.62493 R8 2.07919 -0.00056 0.00000 -0.00029 0.00122 2.08041 R9 4.02217 0.00203 0.00000 0.00988 0.00752 4.02969 R10 2.07954 0.00018 0.00000 0.00034 0.00034 2.07988 R11 2.08339 -0.00003 0.00000 -0.00232 -0.00232 2.08106 R12 4.88837 0.00032 0.00000 -0.01884 -0.01845 4.86992 R13 2.07792 0.00010 0.00000 0.00012 0.00012 2.07804 R14 2.07821 0.00035 0.00000 0.00079 0.00079 2.07900 R15 2.60661 0.00307 0.00000 0.01612 0.01443 2.62104 R16 2.07957 0.00003 0.00000 -0.00056 -0.00056 2.07901 R17 2.07807 0.00012 0.00000 -0.00023 -0.00023 2.07784 A1 2.11360 -0.00030 0.00000 -0.00006 -0.00045 2.11315 A2 2.09332 -0.00039 0.00000 -0.03012 -0.02994 2.06338 A3 2.06157 0.00067 0.00000 0.02826 0.02831 2.08988 A4 2.10067 -0.00026 0.00000 -0.00850 -0.00803 2.09264 A5 1.69026 0.00107 0.00000 0.03851 0.03656 1.72681 A6 2.11171 0.00029 0.00000 0.00807 0.00765 2.11936 A7 1.78740 -0.00025 0.00000 -0.00445 -0.00324 1.78416 A8 2.00579 -0.00009 0.00000 -0.00941 -0.00961 1.99618 A9 1.57050 -0.00069 0.00000 -0.00941 -0.00938 1.56112 A10 2.08945 0.00011 0.00000 -0.00469 -0.00436 2.08509 A11 1.75425 0.00066 0.00000 -0.00415 -0.00762 1.74662 A12 2.11873 0.00012 0.00000 0.00605 0.00542 2.12416 A13 2.00596 -0.00018 0.00000 -0.00298 -0.00211 2.00385 A14 1.52574 -0.00016 0.00000 0.02633 0.02729 1.55302 A15 2.12263 -0.00039 0.00000 -0.01693 -0.01838 2.10425 A16 2.06766 -0.00060 0.00000 -0.04044 -0.03992 2.02774 A17 2.08022 0.00095 0.00000 0.05321 0.05369 2.13390 A18 1.61808 0.00015 0.00000 -0.02133 -0.02059 1.59749 A19 1.51982 0.00036 0.00000 0.04879 0.04901 1.56883 A20 1.93009 -0.00050 0.00000 -0.01603 -0.01835 1.91175 A21 1.50646 0.00003 0.00000 -0.07268 -0.07136 1.43510 A22 1.19829 0.00047 0.00000 0.08397 0.08609 1.28438 A23 2.33123 -0.00049 0.00000 0.01204 0.00444 2.33567 A24 2.01339 -0.00012 0.00000 0.00535 0.00505 2.01844 A25 2.09416 -0.00007 0.00000 0.00030 0.00139 2.09555 A26 2.09708 0.00019 0.00000 -0.00911 -0.00944 2.08764 A27 1.88316 0.00023 0.00000 0.04334 0.03602 1.91918 A28 1.54797 -0.00007 0.00000 0.00621 0.00957 1.55754 A29 1.64410 -0.00039 0.00000 -0.04320 -0.04027 1.60383 A30 2.10250 0.00014 0.00000 -0.00730 -0.00701 2.09549 A31 2.09021 0.00002 0.00000 0.00680 0.00753 2.09774 A32 2.01024 -0.00007 0.00000 -0.00363 -0.00411 2.00613 D1 2.96343 0.00000 0.00000 0.00476 0.00407 2.96750 D2 1.06567 -0.00032 0.00000 -0.01250 -0.01345 1.05222 D3 -0.57694 -0.00020 0.00000 -0.02626 -0.02639 -0.60332 D4 0.00870 0.00009 0.00000 0.01383 0.01354 0.02224 D5 -1.88906 -0.00022 0.00000 -0.00343 -0.00398 -1.89304 D6 2.75152 -0.00011 0.00000 -0.01719 -0.01692 2.73460 D7 0.04142 0.00005 0.00000 -0.01456 -0.01390 0.02752 D8 -2.92829 0.00021 0.00000 0.00819 0.00850 -2.91980 D9 2.99946 -0.00015 0.00000 -0.02949 -0.02961 2.96984 D10 0.02974 0.00001 0.00000 -0.00674 -0.00721 0.02253 D11 -1.13870 0.00024 0.00000 0.13168 0.13293 -1.00576 D12 3.02033 0.00007 0.00000 0.12971 0.12982 -3.13304 D13 1.01056 0.00015 0.00000 0.13332 0.13365 1.14421 D14 2.99415 0.00023 0.00000 0.12885 0.12964 3.12379 D15 0.86999 0.00006 0.00000 0.12688 0.12652 0.99651 D16 -1.13978 0.00014 0.00000 0.13049 0.13035 -1.00943 D17 0.97729 0.00051 0.00000 0.14130 0.14207 1.11936 D18 -1.14687 0.00034 0.00000 0.13933 0.13896 -1.00791 D19 3.12654 0.00043 0.00000 0.14294 0.14279 -3.01385 D20 -2.93255 0.00051 0.00000 -0.00099 0.00109 -2.93146 D21 0.03596 0.00020 0.00000 -0.03293 -0.03218 0.00379 D22 -1.01098 0.00014 0.00000 -0.02584 -0.02447 -1.03545 D23 1.95753 -0.00018 0.00000 -0.05779 -0.05773 1.89980 D24 0.61941 0.00038 0.00000 0.00432 0.00459 0.62399 D25 -2.69526 0.00007 0.00000 -0.02763 -0.02868 -2.72394 D26 2.81599 0.00021 0.00000 0.14249 0.14211 2.95810 D27 -1.45533 0.00010 0.00000 0.14996 0.14879 -1.30653 D28 0.66013 0.00036 0.00000 0.15734 0.15524 0.81537 D29 0.69601 0.00008 0.00000 0.13158 0.13186 0.82787 D30 2.70788 -0.00003 0.00000 0.13904 0.13854 2.84642 D31 -1.45985 0.00023 0.00000 0.14642 0.14499 -1.31486 D32 0.28052 -0.00065 0.00000 -0.16558 -0.16499 0.11553 D33 2.01416 -0.00053 0.00000 -0.13288 -0.13267 1.88149 D34 -1.56711 -0.00033 0.00000 -0.14448 -0.14288 -1.70999 D35 0.46471 -0.00104 0.00000 -0.24235 -0.24382 0.22089 D36 2.19835 -0.00091 0.00000 -0.20965 -0.21150 1.98686 D37 -1.38292 -0.00071 0.00000 -0.22126 -0.22171 -1.60463 D38 -1.56890 -0.00046 0.00000 -0.12707 -0.12680 -1.69570 D39 0.16475 -0.00033 0.00000 -0.09437 -0.09448 0.07027 D40 2.86666 -0.00013 0.00000 -0.10597 -0.10469 2.76197 D41 2.00719 -0.00044 0.00000 -0.11931 -0.12027 1.88693 D42 -2.54235 -0.00031 0.00000 -0.08661 -0.08794 -2.63029 D43 0.15957 -0.00011 0.00000 -0.09821 -0.09815 0.06141 Item Value Threshold Converged? Maximum Force 0.003330 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.253393 0.001800 NO RMS Displacement 0.073053 0.001200 NO Predicted change in Energy=-1.462531D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223608 1.049808 1.252530 2 6 0 0.132882 0.814158 1.058936 3 6 0 -0.905147 3.439622 1.025820 4 6 0 -1.737776 2.351151 1.252595 5 1 0 -1.853965 0.213675 1.591412 6 1 0 -2.768137 2.466465 1.623828 7 1 0 -1.277149 4.456617 1.224139 8 1 0 0.543269 -0.192072 1.224201 9 6 0 0.473193 3.196451 2.634630 10 1 0 1.142701 3.961563 2.215583 11 1 0 -0.287735 3.563771 3.339198 12 6 0 0.883662 1.873088 2.697673 13 1 0 1.903315 1.597089 2.390271 14 1 0 0.410178 1.180544 3.408441 15 1 0 0.735637 1.446307 0.387897 16 1 0 -0.061611 3.385661 0.320898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390351 0.000000 3 C 2.421575 2.823413 0.000000 4 C 1.399236 2.428830 1.389053 0.000000 5 H 1.100595 2.142819 3.409822 2.167279 0.000000 6 H 2.128462 3.386021 2.185264 1.101252 2.431424 7 H 3.407348 3.909346 1.100906 2.155452 4.297693 8 H 2.159843 1.099195 3.914903 3.416424 2.458903 9 C 3.065520 2.876446 2.132422 2.740973 3.924400 10 H 3.873656 3.501960 2.425210 3.437720 4.839035 11 H 3.398537 3.596788 2.397567 2.815488 4.090351 12 C 2.684551 2.090565 2.906710 3.031292 3.387044 13 H 3.372183 2.349439 3.625482 3.888503 4.082788 14 H 2.708191 2.394015 3.537004 3.260629 3.059864 15 H 2.177945 1.101462 2.659403 2.772042 3.110285 16 H 2.770268 2.682379 1.100627 2.178945 3.858528 6 7 8 9 10 6 H 0.000000 7 H 2.518631 0.000000 8 H 4.265317 4.992417 0.000000 9 C 3.472869 2.577052 3.671009 0.000000 10 H 4.228492 2.661525 4.312173 1.099654 0.000000 11 H 3.209200 2.499917 4.389776 1.100159 1.861961 12 C 3.852386 3.676279 2.559662 1.386993 2.158990 13 H 4.813077 4.433071 2.531904 2.159380 2.489937 14 H 3.865246 4.283795 2.583155 2.160240 3.113449 15 H 3.852880 3.716527 1.849513 2.860016 3.135705 16 H 3.141311 1.854811 3.739253 2.382262 2.317728 11 12 13 14 15 11 H 0.000000 12 C 2.154561 0.000000 13 H 3.093380 1.100165 0.000000 14 H 2.484281 1.099543 1.854625 0.000000 15 H 3.773741 2.353533 2.322867 3.049629 0.000000 16 H 3.031994 2.971612 3.367823 3.823356 2.097900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242738 0.727925 -0.267402 2 6 0 -0.331477 1.404032 0.536066 3 6 0 -0.420313 -1.417710 0.496729 4 6 0 -1.277760 -0.670476 -0.300701 5 1 0 -1.806738 1.306164 -1.014967 6 1 0 -1.869449 -1.122511 -1.112072 7 1 0 -0.318805 -2.499181 0.317538 8 1 0 -0.206543 2.490750 0.428064 9 6 0 1.461620 -0.714803 -0.218445 10 1 0 1.993885 -1.213550 0.604467 11 1 0 1.334110 -1.311448 -1.133926 12 6 0 1.441052 0.669954 -0.294436 13 1 0 2.011735 1.270184 0.429724 14 1 0 1.240659 1.168172 -1.253924 15 1 0 -0.024336 1.006379 1.516247 16 1 0 -0.136817 -1.088487 1.507977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745928 3.8565009 2.4586656 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1699315460 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112362066746 A.U. after 14 cycles Convg = 0.4220D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007357638 0.002215342 -0.001127981 2 6 -0.003821917 0.003485980 0.001452738 3 6 -0.004293862 -0.002260482 0.005803549 4 6 0.007607654 -0.005525505 0.000474847 5 1 -0.002302900 0.000994259 -0.000416166 6 1 0.000290107 0.004983622 -0.001523265 7 1 0.000457412 -0.001112392 -0.000830616 8 1 -0.000481851 0.000043737 0.000405947 9 6 -0.004166059 -0.002204493 -0.002412363 10 1 -0.000156514 -0.000208664 0.000396408 11 1 0.000364122 0.000306935 -0.000506549 12 6 -0.000118192 -0.001040266 -0.003112188 13 1 0.001063814 0.000751578 0.000501729 14 1 0.000255414 0.000923756 0.001515287 15 1 -0.001125781 -0.000450620 -0.000958624 16 1 -0.000929083 -0.000902785 0.000337249 ------------------------------------------------------------------- Cartesian Forces: Max 0.007607654 RMS 0.002582624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008192531 RMS 0.001594050 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09359 -0.00168 0.00840 0.01023 0.01236 Eigenvalues --- 0.01544 0.01690 0.02421 0.02660 0.02940 Eigenvalues --- 0.03124 0.03667 0.03734 0.03977 0.04278 Eigenvalues --- 0.04783 0.04965 0.05144 0.05440 0.06330 Eigenvalues --- 0.06554 0.06856 0.06878 0.07878 0.09177 Eigenvalues --- 0.09467 0.14512 0.18048 0.29547 0.31061 Eigenvalues --- 0.31168 0.31825 0.32283 0.34120 0.34292 Eigenvalues --- 0.36658 0.37400 0.38939 0.40818 0.42361 Eigenvalues --- 0.47096 0.59288 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.65221 -0.53426 -0.19826 -0.15077 0.13568 R7 D40 D42 D6 D20 1 0.12534 -0.12489 0.12429 -0.11656 -0.11576 RFO step: Lambda0=9.257483088D-05 Lambda=-4.22271889D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.697 Iteration 1 RMS(Cart)= 0.08214725 RMS(Int)= 0.00441208 Iteration 2 RMS(Cart)= 0.00501520 RMS(Int)= 0.00145254 Iteration 3 RMS(Cart)= 0.00001150 RMS(Int)= 0.00145251 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62738 -0.00539 0.00000 -0.02909 -0.02876 2.59862 R2 2.64417 -0.00436 0.00000 -0.01061 -0.01045 2.63372 R3 2.07982 0.00044 0.00000 0.00257 0.00257 2.08240 R4 2.07718 -0.00016 0.00000 -0.00096 -0.00096 2.07622 R5 3.95060 -0.00113 0.00000 0.11722 0.11817 4.06876 R6 2.08146 -0.00029 0.00000 0.00056 0.00056 2.08202 R7 2.62493 -0.00819 0.00000 -0.02490 -0.02510 2.59983 R8 2.08041 -0.00085 0.00000 -0.00103 -0.00034 2.08008 R9 4.02969 -0.00351 0.00000 -0.08419 -0.08701 3.94268 R10 2.07988 -0.00088 0.00000 0.00143 0.00143 2.08132 R11 2.08106 -0.00026 0.00000 0.00245 0.00245 2.08352 R12 4.86992 -0.00088 0.00000 -0.02582 -0.02468 4.84524 R13 2.07804 -0.00039 0.00000 0.00197 0.00197 2.08002 R14 2.07900 -0.00047 0.00000 0.00193 0.00193 2.08093 R15 2.62104 -0.00193 0.00000 -0.01652 -0.01671 2.60433 R16 2.07901 0.00066 0.00000 -0.00026 -0.00026 2.07875 R17 2.07784 0.00029 0.00000 0.00054 0.00054 2.07838 A1 2.11315 -0.00024 0.00000 -0.00796 -0.00681 2.10634 A2 2.06338 0.00264 0.00000 0.09206 0.09091 2.15429 A3 2.08988 -0.00228 0.00000 -0.08876 -0.08928 2.00059 A4 2.09264 0.00020 0.00000 0.01292 0.01260 2.10524 A5 1.72681 -0.00003 0.00000 -0.01233 -0.01499 1.71182 A6 2.11936 -0.00082 0.00000 -0.00910 -0.00833 2.11103 A7 1.78416 -0.00049 0.00000 0.00699 0.00880 1.79296 A8 1.99618 0.00030 0.00000 -0.00083 -0.00097 1.99520 A9 1.56112 0.00128 0.00000 -0.00290 -0.00273 1.55839 A10 2.08509 -0.00011 0.00000 0.00444 0.00342 2.08851 A11 1.74662 -0.00025 0.00000 -0.02796 -0.03001 1.71661 A12 2.12416 -0.00080 0.00000 -0.00280 -0.00221 2.12194 A13 2.00385 0.00040 0.00000 -0.00705 -0.00627 1.99757 A14 1.55302 -0.00008 0.00000 0.01279 0.01170 1.56472 A15 2.10425 0.00177 0.00000 0.01503 0.01555 2.11980 A16 2.02774 0.00442 0.00000 0.10598 0.10473 2.13247 A17 2.13390 -0.00603 0.00000 -0.12609 -0.12588 2.00803 A18 1.59749 -0.00027 0.00000 -0.02791 -0.02733 1.57016 A19 1.56883 -0.00018 0.00000 0.02225 0.02202 1.59084 A20 1.91175 0.00059 0.00000 0.03250 0.03120 1.94294 A21 1.43510 -0.00010 0.00000 -0.07723 -0.07494 1.36016 A22 1.28438 -0.00013 0.00000 0.06295 0.06404 1.34842 A23 2.33567 0.00033 0.00000 0.04491 0.03865 2.37432 A24 2.01844 -0.00018 0.00000 -0.00438 -0.00480 2.01365 A25 2.09555 -0.00013 0.00000 0.00403 0.00478 2.10033 A26 2.08764 0.00023 0.00000 -0.01184 -0.01217 2.07548 A27 1.91918 -0.00173 0.00000 -0.02514 -0.02988 1.88931 A28 1.55754 0.00139 0.00000 0.04373 0.04613 1.60368 A29 1.60383 0.00134 0.00000 -0.01277 -0.01145 1.59238 A30 2.09549 0.00003 0.00000 0.00279 0.00269 2.09818 A31 2.09774 -0.00076 0.00000 -0.00667 -0.00603 2.09171 A32 2.00613 0.00041 0.00000 0.00272 0.00252 2.00865 D1 2.96750 0.00036 0.00000 0.02069 0.01845 2.98595 D2 1.05222 0.00090 0.00000 0.01562 0.01321 1.06543 D3 -0.60332 -0.00044 0.00000 0.02870 0.02736 -0.57596 D4 0.02224 -0.00009 0.00000 0.05743 0.05794 0.08018 D5 -1.89304 0.00045 0.00000 0.05236 0.05270 -1.84035 D6 2.73460 -0.00088 0.00000 0.06544 0.06685 2.80145 D7 0.02752 -0.00047 0.00000 -0.04956 -0.04991 -0.02240 D8 -2.91980 -0.00064 0.00000 -0.00724 -0.00462 -2.92442 D9 2.96984 0.00053 0.00000 -0.06664 -0.06681 2.90303 D10 0.02253 0.00036 0.00000 -0.02433 -0.02152 0.00100 D11 -1.00576 0.00076 0.00000 0.10926 0.10759 -0.89817 D12 -3.13304 0.00051 0.00000 0.09318 0.09237 -3.04066 D13 1.14421 0.00006 0.00000 0.08915 0.08852 1.23273 D14 3.12379 0.00072 0.00000 0.09753 0.09665 -3.06275 D15 0.99651 0.00047 0.00000 0.08145 0.08143 1.07795 D16 -1.00943 0.00001 0.00000 0.07742 0.07758 -0.93185 D17 1.11936 0.00015 0.00000 0.09844 0.09751 1.21688 D18 -1.00791 -0.00009 0.00000 0.08236 0.08229 -0.92562 D19 -3.01385 -0.00055 0.00000 0.07833 0.07844 -2.93541 D20 -2.93146 -0.00186 0.00000 -0.04695 -0.04511 -2.97657 D21 0.00379 -0.00042 0.00000 -0.06440 -0.06230 -0.05851 D22 -1.03545 -0.00006 0.00000 -0.02701 -0.02417 -1.05962 D23 1.89980 0.00137 0.00000 -0.04446 -0.04136 1.85844 D24 0.62399 -0.00051 0.00000 -0.03012 -0.02965 0.59434 D25 -2.72394 0.00092 0.00000 -0.04756 -0.04684 -2.77079 D26 2.95810 -0.00051 0.00000 0.12675 0.12724 3.08534 D27 -1.30653 -0.00070 0.00000 0.12270 0.12241 -1.18412 D28 0.81537 -0.00040 0.00000 0.12614 0.12637 0.94173 D29 0.82787 0.00034 0.00000 0.12959 0.12996 0.95783 D30 2.84642 0.00016 0.00000 0.12555 0.12513 2.97156 D31 -1.31486 0.00046 0.00000 0.12898 0.12908 -1.18578 D32 0.11553 -0.00043 0.00000 -0.14710 -0.14610 -0.03057 D33 1.88149 0.00018 0.00000 -0.10759 -0.10703 1.77446 D34 -1.70999 -0.00053 0.00000 -0.10986 -0.10848 -1.81846 D35 0.22089 -0.00043 0.00000 -0.21827 -0.22029 0.00060 D36 1.98686 0.00018 0.00000 -0.17876 -0.18122 1.80564 D37 -1.60463 -0.00053 0.00000 -0.18103 -0.18266 -1.78729 D38 -1.69570 -0.00042 0.00000 -0.13613 -0.13535 -1.83105 D39 0.07027 0.00019 0.00000 -0.09662 -0.09628 -0.02601 D40 2.76197 -0.00052 0.00000 -0.09889 -0.09773 2.66425 D41 1.88693 -0.00017 0.00000 -0.10385 -0.10413 1.78280 D42 -2.63029 0.00044 0.00000 -0.06434 -0.06506 -2.69535 D43 0.06141 -0.00027 0.00000 -0.06661 -0.06651 -0.00509 Item Value Threshold Converged? Maximum Force 0.008193 0.000450 NO RMS Force 0.001594 0.000300 NO Maximum Displacement 0.265830 0.001800 NO RMS Displacement 0.083307 0.001200 NO Predicted change in Energy=-2.903879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217927 1.038844 1.267003 2 6 0 0.112478 0.778805 1.035940 3 6 0 -0.867918 3.415903 1.015168 4 6 0 -1.701800 2.345636 1.243027 5 1 0 -1.917470 0.297805 1.686298 6 1 0 -2.705477 2.607136 1.617011 7 1 0 -1.245421 4.440245 1.155943 8 1 0 0.522162 -0.227817 1.197130 9 6 0 0.400765 3.165692 2.652484 10 1 0 1.012390 4.013170 2.307180 11 1 0 -0.411802 3.423293 3.349600 12 6 0 0.929875 1.893615 2.686663 13 1 0 1.960010 1.713148 2.345614 14 1 0 0.541431 1.158382 3.406506 15 1 0 0.699513 1.401827 0.342326 16 1 0 -0.001098 3.338216 0.340157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375132 0.000000 3 C 2.415852 2.813520 0.000000 4 C 1.393705 2.406127 1.375773 0.000000 5 H 1.101956 2.185181 3.357754 2.106327 0.000000 6 H 2.189715 3.409004 2.095935 1.102549 2.441059 7 H 3.403325 3.906973 1.100728 2.145520 4.229981 8 H 2.153421 1.098686 3.904117 3.401584 2.543102 9 C 3.010516 2.897163 2.086377 2.660797 3.812153 10 H 3.860427 3.589848 2.358300 3.358559 4.772160 11 H 3.266901 3.552634 2.378586 2.695012 3.847374 12 C 2.712770 2.153097 2.888480 3.035477 3.413900 13 H 3.423065 2.449821 3.559022 3.876157 4.180042 14 H 2.772563 2.438784 3.577872 3.335011 3.121843 15 H 2.159482 1.101757 2.639330 2.732827 3.142249 16 H 2.761672 2.654731 1.101386 2.166282 3.837796 6 7 8 9 10 6 H 0.000000 7 H 2.388438 0.000000 8 H 4.316354 4.991678 0.000000 9 C 3.321585 2.563992 3.694414 0.000000 10 H 4.034327 2.570107 4.411179 1.100699 0.000000 11 H 2.988130 2.557586 4.340048 1.101178 1.860891 12 C 3.856041 3.682438 2.624007 1.378153 2.154839 13 H 4.805918 4.373462 2.674653 2.152974 2.487883 14 H 3.980401 4.362167 2.608307 2.148867 3.095179 15 H 3.830347 3.698207 1.848751 2.921867 3.282934 16 H 3.078717 1.851571 3.704699 2.353320 2.313417 11 12 13 14 15 11 H 0.000000 12 C 2.139976 0.000000 13 H 3.091613 1.100028 0.000000 14 H 2.457989 1.099832 1.856239 0.000000 15 H 3.790125 2.406417 2.387245 3.077898 0.000000 16 H 3.038529 2.908552 3.241705 3.801120 2.059239 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.252598 0.684848 -0.305613 2 6 0 -0.424996 1.412009 0.517369 3 6 0 -0.361556 -1.400781 0.526572 4 6 0 -1.227053 -0.708518 -0.288559 5 1 0 -1.805267 1.123638 -1.151975 6 1 0 -1.722498 -1.314469 -1.065072 7 1 0 -0.253703 -2.489640 0.406747 8 1 0 -0.338600 2.501315 0.403101 9 6 0 1.433244 -0.673970 -0.250220 10 1 0 1.991382 -1.242809 0.509018 11 1 0 1.260331 -1.200565 -1.201741 12 6 0 1.459458 0.703928 -0.246362 13 1 0 2.019075 1.244822 0.531020 14 1 0 1.313551 1.256797 -1.185871 15 1 0 -0.145973 1.036948 1.515038 16 1 0 -0.077297 -1.021138 1.520614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3819549 3.8958699 2.4876344 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4849402904 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113762074061 A.U. after 14 cycles Convg = 0.4265D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008923465 0.000384967 0.005211407 2 6 0.003579571 -0.004702751 -0.001288122 3 6 0.006055955 0.006844672 -0.006903681 4 6 -0.005063971 0.010243402 0.002192285 5 1 0.004306828 -0.006095272 -0.002453441 6 1 -0.003085690 -0.008349390 -0.000777473 7 1 0.001111290 -0.000212441 0.000595977 8 1 -0.000003625 0.000466479 0.001747677 9 6 0.000556801 0.005285379 0.005124454 10 1 0.000293865 -0.000098622 0.000031961 11 1 0.000171292 0.001329688 0.000062014 12 6 0.002433384 -0.003721358 -0.000637790 13 1 -0.001242398 -0.000912059 -0.001847722 14 1 -0.000472677 -0.000887618 -0.001597340 15 1 0.000463993 -0.000215144 0.001313349 16 1 -0.000181154 0.000640069 -0.000773556 ------------------------------------------------------------------- Cartesian Forces: Max 0.010243402 RMS 0.003667173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011899744 RMS 0.002619780 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09333 -0.00256 0.00849 0.01143 0.01295 Eigenvalues --- 0.01572 0.01727 0.02422 0.02664 0.02977 Eigenvalues --- 0.03121 0.03697 0.03737 0.04038 0.04286 Eigenvalues --- 0.04802 0.04977 0.05320 0.06286 0.06395 Eigenvalues --- 0.06744 0.06885 0.07890 0.08981 0.09291 Eigenvalues --- 0.09647 0.14545 0.18102 0.29637 0.31061 Eigenvalues --- 0.31169 0.31827 0.32285 0.34125 0.34497 Eigenvalues --- 0.36829 0.37526 0.38943 0.40897 0.42400 Eigenvalues --- 0.47551 0.60512 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.64657 -0.53650 -0.20069 -0.15400 0.13644 D42 R7 D40 D6 D20 1 0.12863 0.12087 -0.11963 -0.11791 -0.11696 RFO step: Lambda0=8.324735156D-06 Lambda=-5.20511851D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07096830 RMS(Int)= 0.00509915 Iteration 2 RMS(Cart)= 0.00532755 RMS(Int)= 0.00161877 Iteration 3 RMS(Cart)= 0.00002677 RMS(Int)= 0.00161857 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00161857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59862 0.00386 0.00000 0.04272 0.04373 2.64236 R2 2.63372 0.00800 0.00000 -0.00112 0.00067 2.63439 R3 2.08240 0.00043 0.00000 -0.00115 -0.00115 2.08124 R4 2.07622 -0.00017 0.00000 -0.00153 -0.00153 2.07469 R5 4.06876 -0.00195 0.00000 -0.01360 -0.01273 4.05603 R6 2.08202 -0.00070 0.00000 -0.00401 -0.00401 2.07801 R7 2.59983 0.01190 0.00000 0.03996 0.04071 2.64055 R8 2.08008 -0.00056 0.00000 -0.00221 -0.00072 2.07935 R9 3.94268 0.00398 0.00000 -0.01745 -0.02059 3.92209 R10 2.08132 0.00029 0.00000 -0.00030 -0.00030 2.08101 R11 2.08352 0.00056 0.00000 -0.00365 -0.00365 2.07987 R12 4.84524 0.00065 0.00000 -0.03844 -0.03827 4.80697 R13 2.08002 0.00008 0.00000 0.00164 0.00164 2.08166 R14 2.08093 0.00022 0.00000 -0.00134 -0.00134 2.07959 R15 2.60433 0.00672 0.00000 0.02257 0.02087 2.62521 R16 2.07875 -0.00044 0.00000 -0.00326 -0.00326 2.07549 R17 2.07838 -0.00029 0.00000 -0.00201 -0.00201 2.07637 A1 2.10634 0.00067 0.00000 0.01258 0.01124 2.11758 A2 2.15429 -0.00769 0.00000 -0.09934 -0.09982 2.05446 A3 2.00059 0.00705 0.00000 0.09655 0.09731 2.09790 A4 2.10524 -0.00068 0.00000 -0.01091 -0.00974 2.09550 A5 1.71182 0.00103 0.00000 0.01888 0.01691 1.72873 A6 2.11103 0.00088 0.00000 0.00357 0.00288 2.11391 A7 1.79296 0.00006 0.00000 -0.01853 -0.01857 1.77439 A8 1.99520 0.00029 0.00000 0.01776 0.01719 2.01239 A9 1.55839 -0.00235 0.00000 -0.02688 -0.02535 1.53304 A10 2.08851 0.00119 0.00000 0.00784 0.00965 2.09816 A11 1.71661 0.00007 0.00000 0.00528 0.00340 1.72001 A12 2.12194 -0.00037 0.00000 -0.01852 -0.01921 2.10273 A13 1.99757 -0.00038 0.00000 0.00737 0.00665 2.00423 A14 1.56472 0.00031 0.00000 0.01402 0.01365 1.57838 A15 2.11980 -0.00201 0.00000 -0.02055 -0.02201 2.09779 A16 2.13247 -0.00793 0.00000 -0.10218 -0.10234 2.03013 A17 2.00803 0.01003 0.00000 0.12987 0.13095 2.13898 A18 1.57016 0.00062 0.00000 -0.01199 -0.01217 1.55799 A19 1.59084 0.00044 0.00000 0.04678 0.04780 1.63864 A20 1.94294 -0.00156 0.00000 -0.04232 -0.04457 1.89838 A21 1.36016 0.00047 0.00000 -0.05719 -0.05705 1.30311 A22 1.34842 0.00033 0.00000 0.08139 0.08383 1.43225 A23 2.37432 -0.00157 0.00000 -0.03373 -0.04132 2.33300 A24 2.01365 -0.00060 0.00000 -0.00499 -0.00535 2.00829 A25 2.10033 0.00004 0.00000 -0.00535 -0.00568 2.09465 A26 2.07548 0.00077 0.00000 0.01456 0.01562 2.09110 A27 1.88931 0.00305 0.00000 0.04131 0.03555 1.92486 A28 1.60368 -0.00215 0.00000 -0.01655 -0.01437 1.58931 A29 1.59238 -0.00212 0.00000 -0.06220 -0.05944 1.53294 A30 2.09818 -0.00002 0.00000 0.00162 0.00278 2.10096 A31 2.09171 0.00053 0.00000 0.00849 0.00851 2.10022 A32 2.00865 -0.00010 0.00000 0.00454 0.00315 2.01180 D1 2.98595 -0.00102 0.00000 -0.04978 -0.05102 2.93494 D2 1.06543 -0.00155 0.00000 -0.03608 -0.03626 1.02917 D3 -0.57596 0.00043 0.00000 -0.01655 -0.01719 -0.59315 D4 0.08018 -0.00216 0.00000 -0.11460 -0.11303 -0.03285 D5 -1.84035 -0.00268 0.00000 -0.10089 -0.09827 -1.93862 D6 2.80145 -0.00070 0.00000 -0.08136 -0.07920 2.72225 D7 -0.02240 0.00099 0.00000 -0.01971 -0.02086 -0.04325 D8 -2.92442 -0.00079 0.00000 -0.07381 -0.07241 -2.99683 D9 2.90303 0.00020 0.00000 0.01540 0.01723 2.92026 D10 0.00100 -0.00158 0.00000 -0.03869 -0.03432 -0.03332 D11 -0.89817 -0.00060 0.00000 0.13718 0.13878 -0.75939 D12 -3.04066 -0.00046 0.00000 0.13188 0.13283 -2.90783 D13 1.23273 -0.00018 0.00000 0.13088 0.13118 1.36391 D14 -3.06275 -0.00027 0.00000 0.14795 0.14918 -2.91356 D15 1.07795 -0.00013 0.00000 0.14265 0.14324 1.22118 D16 -0.93185 0.00015 0.00000 0.14164 0.14158 -0.79026 D17 1.21688 -0.00001 0.00000 0.13788 0.13867 1.35554 D18 -0.92562 0.00014 0.00000 0.13258 0.13272 -0.79290 D19 -2.93541 0.00042 0.00000 0.13158 0.13107 -2.80434 D20 -2.97657 0.00189 0.00000 -0.00755 -0.00727 -2.98384 D21 -0.05851 0.00135 0.00000 0.01438 0.01617 -0.04234 D22 -1.05962 0.00045 0.00000 -0.01676 -0.01551 -1.07513 D23 1.85844 -0.00009 0.00000 0.00517 0.00793 1.86637 D24 0.59434 0.00079 0.00000 -0.00043 -0.00116 0.59319 D25 -2.77079 0.00025 0.00000 0.02150 0.02229 -2.74850 D26 3.08534 -0.00047 0.00000 0.11220 0.11180 -3.08605 D27 -1.18412 -0.00105 0.00000 0.10736 0.10652 -1.07760 D28 0.94173 -0.00041 0.00000 0.13428 0.13307 1.07480 D29 0.95783 -0.00015 0.00000 0.12817 0.12860 1.08643 D30 2.97156 -0.00074 0.00000 0.12333 0.12332 3.09488 D31 -1.18578 -0.00009 0.00000 0.15025 0.14987 -1.03591 D32 -0.03057 0.00001 0.00000 -0.14918 -0.14973 -0.18030 D33 1.77446 -0.00062 0.00000 -0.14113 -0.14208 1.63238 D34 -1.81846 0.00038 0.00000 -0.10309 -0.10300 -1.92147 D35 0.00060 -0.00027 0.00000 -0.23465 -0.23305 -0.23245 D36 1.80564 -0.00090 0.00000 -0.22660 -0.22540 1.58024 D37 -1.78729 0.00010 0.00000 -0.18856 -0.18632 -1.97361 D38 -1.83105 0.00028 0.00000 -0.10168 -0.10174 -1.93279 D39 -0.02601 -0.00035 0.00000 -0.09364 -0.09409 -0.12010 D40 2.66425 0.00065 0.00000 -0.05560 -0.05501 2.60924 D41 1.78280 -0.00006 0.00000 -0.11042 -0.11140 1.67140 D42 -2.69535 -0.00069 0.00000 -0.10237 -0.10375 -2.79910 D43 -0.00509 0.00031 0.00000 -0.06433 -0.06467 -0.06977 Item Value Threshold Converged? Maximum Force 0.011900 0.000450 NO RMS Force 0.002620 0.000300 NO Maximum Displacement 0.273432 0.001800 NO RMS Displacement 0.072472 0.001200 NO Predicted change in Energy=-4.190076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261823 1.070173 1.285547 2 6 0 0.083307 0.758356 1.065174 3 6 0 -0.819942 3.433944 1.016042 4 6 0 -1.718039 2.386587 1.237315 5 1 0 -1.918029 0.269866 1.662197 6 1 0 -2.756597 2.555242 1.560294 7 1 0 -1.149410 4.478181 1.124582 8 1 0 0.459859 -0.246750 1.296058 9 6 0 0.371237 3.179166 2.696458 10 1 0 0.946731 4.072588 2.406545 11 1 0 -0.453437 3.364211 3.401231 12 6 0 0.962116 1.923195 2.639246 13 1 0 1.961477 1.799021 2.200921 14 1 0 0.655215 1.133177 3.338516 15 1 0 0.691597 1.336325 0.354450 16 1 0 0.055448 3.290618 0.363472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398274 0.000000 3 C 2.419774 2.824366 0.000000 4 C 1.394060 2.434259 1.397318 0.000000 5 H 1.101346 2.144856 3.410967 2.168185 0.000000 6 H 2.124915 3.396910 2.195213 1.100619 2.436498 7 H 3.413658 3.919211 1.100346 2.170441 4.311579 8 H 2.167623 1.097878 3.906892 3.417771 2.460753 9 C 3.017517 2.933311 2.075480 2.668774 3.843756 10 H 3.892152 3.678167 2.337199 3.363138 4.818879 11 H 3.223696 3.540585 2.414191 2.690261 3.839823 12 C 2.739718 2.146360 2.844799 3.059963 3.461699 13 H 3.429110 2.429079 3.437034 3.848715 4.204653 14 H 2.809570 2.373953 3.586572 3.408580 3.190131 15 H 2.180282 1.099633 2.668793 2.772877 3.107682 16 H 2.741496 2.627834 1.101225 2.173966 3.834871 6 7 8 9 10 6 H 0.000000 7 H 2.543735 0.000000 8 H 4.273941 4.994409 0.000000 9 C 3.385778 2.543738 3.702145 0.000000 10 H 4.090613 2.490329 4.486302 1.101565 0.000000 11 H 3.057454 2.628391 4.278423 1.100470 1.857867 12 C 3.923321 3.644270 2.600977 1.389199 2.162008 13 H 4.821047 4.244293 2.694218 2.163151 2.498219 14 H 4.101805 4.398548 2.472650 2.163089 3.097368 15 H 3.850956 3.722051 1.856463 2.997281 3.429770 16 H 3.143367 1.855067 3.680521 2.356898 2.362204 11 12 13 14 15 11 H 0.000000 12 C 2.158920 0.000000 13 H 3.118072 1.098304 0.000000 14 H 2.492098 1.098770 1.855745 0.000000 15 H 3.834879 2.374424 2.288260 2.991194 0.000000 16 H 3.080967 2.805537 3.038754 3.723594 2.055244 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350707 0.476836 -0.313441 2 6 0 -0.621983 1.361548 0.487444 3 6 0 -0.123682 -1.417597 0.558820 4 6 0 -1.126704 -0.898214 -0.263789 5 1 0 -1.986945 0.906346 -1.103177 6 1 0 -1.641505 -1.504263 -1.024739 7 1 0 0.154232 -2.480027 0.489790 8 1 0 -0.671203 2.441999 0.298927 9 6 0 1.509331 -0.485220 -0.319563 10 1 0 2.173086 -1.026636 0.373073 11 1 0 1.356982 -0.971307 -1.295034 12 6 0 1.355320 0.890389 -0.201863 13 1 0 1.801025 1.428665 0.645414 14 1 0 1.146787 1.503397 -1.089573 15 1 0 -0.293261 1.075117 1.496945 16 1 0 0.111349 -0.939741 1.522724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3689042 3.8634897 2.4694376 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2094504299 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113049455362 A.U. after 15 cycles Convg = 0.1872D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017289411 -0.004797813 -0.003416103 2 6 -0.010445337 0.009634424 0.007409406 3 6 -0.007356778 -0.007538295 0.006688797 4 6 0.007729396 -0.000540543 -0.000587258 5 1 -0.002297155 0.001807702 -0.000568302 6 1 0.000740465 0.005618427 -0.001273560 7 1 -0.000498133 -0.001685056 0.000100102 8 1 -0.000536397 0.000190339 -0.000486577 9 6 -0.000850918 -0.000305936 -0.005524021 10 1 0.001002266 -0.000545196 0.001033671 11 1 0.001135611 -0.000202106 0.000791005 12 6 -0.005310214 -0.002992141 -0.003937213 13 1 0.000925626 0.001008842 0.000721741 14 1 0.000110068 0.000692814 0.001336304 15 1 -0.000522778 -0.001079590 -0.000958604 16 1 -0.001115134 0.000734128 -0.001329388 ------------------------------------------------------------------- Cartesian Forces: Max 0.017289411 RMS 0.004452675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014199172 RMS 0.002373732 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09274 -0.00069 0.00848 0.01120 0.01197 Eigenvalues --- 0.01572 0.01706 0.02424 0.02662 0.02943 Eigenvalues --- 0.03105 0.03706 0.03795 0.04043 0.04300 Eigenvalues --- 0.04815 0.05035 0.05288 0.06206 0.06318 Eigenvalues --- 0.06743 0.06899 0.07869 0.08960 0.09297 Eigenvalues --- 0.09921 0.14503 0.18122 0.29571 0.31062 Eigenvalues --- 0.31170 0.31823 0.32288 0.34125 0.34585 Eigenvalues --- 0.37449 0.37579 0.38949 0.41103 0.42417 Eigenvalues --- 0.49086 0.60522 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 0.63706 0.54354 0.20547 0.15709 -0.13755 D42 R1 D6 D20 D40 1 -0.12486 -0.12137 0.12133 0.12110 0.12088 RFO step: Lambda0=8.529109308D-05 Lambda=-2.22059858D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07140181 RMS(Int)= 0.00483905 Iteration 2 RMS(Cart)= 0.00507122 RMS(Int)= 0.00149715 Iteration 3 RMS(Cart)= 0.00002866 RMS(Int)= 0.00149693 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00149693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64236 -0.01420 0.00000 -0.02085 -0.01971 2.62265 R2 2.63439 -0.00134 0.00000 0.00554 0.00698 2.64137 R3 2.08124 -0.00014 0.00000 0.00054 0.00054 2.08178 R4 2.07469 -0.00046 0.00000 0.00240 0.00240 2.07708 R5 4.05603 -0.00469 0.00000 -0.07104 -0.07067 3.98536 R6 2.07801 -0.00024 0.00000 0.00253 0.00253 2.08053 R7 2.64055 -0.01245 0.00000 -0.02532 -0.02498 2.61557 R8 2.07935 -0.00064 0.00000 -0.00514 -0.00391 2.07544 R9 3.92209 -0.00262 0.00000 0.10326 0.10036 4.02245 R10 2.08101 -0.00019 0.00000 -0.00122 -0.00122 2.07979 R11 2.07987 -0.00021 0.00000 0.00217 0.00217 2.08203 R12 4.80697 -0.00085 0.00000 0.07196 0.07271 4.87968 R13 2.08166 -0.00019 0.00000 -0.00278 -0.00278 2.07888 R14 2.07959 -0.00038 0.00000 -0.00226 -0.00226 2.07733 R15 2.62521 -0.00336 0.00000 -0.00428 -0.00571 2.61950 R16 2.07549 0.00044 0.00000 0.00427 0.00427 2.07977 R17 2.07637 0.00032 0.00000 0.00170 0.00170 2.07807 A1 2.11758 -0.00014 0.00000 -0.00679 -0.00641 2.11117 A2 2.05446 0.00298 0.00000 0.02869 0.02845 2.08291 A3 2.09790 -0.00279 0.00000 -0.02253 -0.02279 2.07511 A4 2.09550 -0.00034 0.00000 -0.00149 -0.00125 2.09425 A5 1.72873 0.00128 0.00000 0.01313 0.01166 1.74039 A6 2.11391 -0.00017 0.00000 0.00296 0.00258 2.11650 A7 1.77439 -0.00052 0.00000 -0.00359 -0.00250 1.77189 A8 2.01239 -0.00006 0.00000 -0.01223 -0.01237 2.00002 A9 1.53304 0.00075 0.00000 0.01917 0.01907 1.55212 A10 2.09816 -0.00066 0.00000 -0.00311 -0.00205 2.09611 A11 1.72001 -0.00002 0.00000 0.01052 0.00713 1.72714 A12 2.10273 -0.00044 0.00000 0.01002 0.00991 2.11265 A13 2.00423 0.00033 0.00000 0.00295 0.00234 2.00657 A14 1.57838 0.00078 0.00000 -0.02345 -0.02314 1.55523 A15 2.09779 0.00125 0.00000 0.01578 0.01529 2.11308 A16 2.03013 0.00520 0.00000 0.02803 0.02804 2.05817 A17 2.13898 -0.00637 0.00000 -0.04128 -0.04104 2.09793 A18 1.55799 0.00054 0.00000 0.01286 0.01324 1.57123 A19 1.63864 0.00085 0.00000 -0.05285 -0.05252 1.58612 A20 1.89838 -0.00042 0.00000 0.02012 0.01816 1.91654 A21 1.30311 0.00097 0.00000 0.06721 0.06860 1.37171 A22 1.43225 0.00057 0.00000 -0.09953 -0.09717 1.33508 A23 2.33300 -0.00053 0.00000 0.02068 0.01234 2.34534 A24 2.00829 0.00018 0.00000 0.00256 0.00202 2.01032 A25 2.09465 0.00016 0.00000 -0.00111 -0.00097 2.09367 A26 2.09110 -0.00072 0.00000 0.00679 0.00750 2.09860 A27 1.92486 -0.00134 0.00000 0.00044 -0.00655 1.91831 A28 1.58931 0.00097 0.00000 -0.01632 -0.01343 1.57588 A29 1.53294 0.00138 0.00000 0.05316 0.05618 1.58912 A30 2.10096 -0.00020 0.00000 -0.01049 -0.01015 2.09081 A31 2.10022 -0.00058 0.00000 -0.00451 -0.00468 2.09554 A32 2.01180 0.00047 0.00000 0.00108 0.00068 2.01248 D1 2.93494 0.00073 0.00000 0.02493 0.02403 2.95896 D2 1.02917 0.00064 0.00000 0.02107 0.01972 1.04889 D3 -0.59315 -0.00101 0.00000 -0.01023 -0.01067 -0.60381 D4 -0.03285 0.00074 0.00000 0.03117 0.03113 -0.00172 D5 -1.93862 0.00064 0.00000 0.02730 0.02682 -1.91180 D6 2.72225 -0.00100 0.00000 -0.00400 -0.00356 2.71869 D7 -0.04325 0.00020 0.00000 0.04231 0.04278 -0.00048 D8 -2.99683 0.00046 0.00000 0.03246 0.03340 -2.96344 D9 2.92026 0.00077 0.00000 0.04099 0.04074 2.96100 D10 -0.03332 0.00103 0.00000 0.03114 0.03136 -0.00196 D11 -0.75939 0.00013 0.00000 -0.13425 -0.13420 -0.89359 D12 -2.90783 0.00026 0.00000 -0.11544 -0.11555 -3.02338 D13 1.36391 -0.00017 0.00000 -0.11720 -0.11678 1.24714 D14 -2.91356 0.00021 0.00000 -0.13610 -0.13617 -3.04973 D15 1.22118 0.00035 0.00000 -0.11730 -0.11752 1.10366 D16 -0.79026 -0.00009 0.00000 -0.11906 -0.11875 -0.90901 D17 1.35554 0.00014 0.00000 -0.12743 -0.12742 1.22812 D18 -0.79290 0.00028 0.00000 -0.10863 -0.10877 -0.90167 D19 -2.80434 -0.00016 0.00000 -0.11038 -0.11000 -2.91434 D20 -2.98384 -0.00119 0.00000 0.03663 0.03885 -2.94499 D21 -0.04234 -0.00012 0.00000 0.05529 0.05628 0.01394 D22 -1.07513 -0.00005 0.00000 0.02902 0.03120 -1.04393 D23 1.86637 0.00102 0.00000 0.04768 0.04863 1.91500 D24 0.59319 0.00077 0.00000 0.00983 0.01025 0.60344 D25 -2.74850 0.00184 0.00000 0.02850 0.02768 -2.72082 D26 -3.08605 -0.00071 0.00000 -0.14259 -0.14253 3.05461 D27 -1.07760 -0.00047 0.00000 -0.14008 -0.14059 -1.21819 D28 1.07480 -0.00100 0.00000 -0.15033 -0.15069 0.92410 D29 1.08643 -0.00040 0.00000 -0.14959 -0.14912 0.93731 D30 3.09488 -0.00016 0.00000 -0.14708 -0.14719 2.94769 D31 -1.03591 -0.00069 0.00000 -0.15733 -0.15729 -1.19319 D32 -0.18030 0.00007 0.00000 0.16224 0.16218 -0.01812 D33 1.63238 0.00026 0.00000 0.13626 0.13558 1.76796 D34 -1.92147 -0.00051 0.00000 0.09751 0.09821 -1.82325 D35 -0.23245 0.00091 0.00000 0.25155 0.25178 0.01933 D36 1.58024 0.00110 0.00000 0.22557 0.22518 1.80542 D37 -1.97361 0.00033 0.00000 0.18682 0.18781 -1.78580 D38 -1.93279 -0.00040 0.00000 0.13372 0.13418 -1.79860 D39 -0.12010 -0.00020 0.00000 0.10774 0.10758 -0.01252 D40 2.60924 -0.00097 0.00000 0.06899 0.07022 2.67945 D41 1.67140 0.00049 0.00000 0.11293 0.11217 1.78357 D42 -2.79910 0.00068 0.00000 0.08695 0.08557 -2.71354 D43 -0.06977 -0.00009 0.00000 0.04820 0.04820 -0.02157 Item Value Threshold Converged? Maximum Force 0.014199 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.215563 0.001800 NO RMS Displacement 0.073780 0.001200 NO Predicted change in Energy=-1.607057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.236498 1.054760 1.267061 2 6 0 0.111733 0.792901 1.067527 3 6 0 -0.882979 3.437613 1.015281 4 6 0 -1.726432 2.363565 1.240541 5 1 0 -1.897487 0.245922 1.617014 6 1 0 -2.763386 2.533145 1.571985 7 1 0 -1.241041 4.462897 1.178981 8 1 0 0.510413 -0.213135 1.260059 9 6 0 0.431985 3.178914 2.669017 10 1 0 1.058068 4.005255 2.301064 11 1 0 -0.363722 3.470795 3.369062 12 6 0 0.928326 1.884665 2.676549 13 1 0 1.944317 1.686411 2.302783 14 1 0 0.541144 1.150324 3.397730 15 1 0 0.715566 1.400408 0.375819 16 1 0 -0.020297 3.349458 0.337576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387844 0.000000 3 C 2.422057 2.826072 0.000000 4 C 1.397752 2.423999 1.384101 0.000000 5 H 1.101632 2.153622 3.402676 2.157639 0.000000 6 H 2.147089 3.398417 2.159610 1.101765 2.446058 7 H 3.409278 3.912965 1.098278 2.155594 4.290183 8 H 2.158542 1.099146 3.915280 3.412219 2.477122 9 C 3.043245 2.891433 2.128590 2.713687 3.890448 10 H 3.878094 3.568807 2.396480 3.401954 4.830716 11 H 3.319242 3.562897 2.410604 2.759264 3.977677 12 C 2.713275 2.108963 2.907281 3.056011 3.434139 13 H 3.404304 2.383816 3.566226 3.880888 4.159897 14 H 2.776490 2.396246 3.596649 3.356683 3.152113 15 H 2.173554 1.100971 2.667295 2.763832 3.114715 16 H 2.758392 2.662000 1.100580 2.167540 3.846133 6 7 8 9 10 6 H 0.000000 7 H 2.489162 0.000000 8 H 4.284520 4.993940 0.000000 9 C 3.439606 2.582215 3.673868 0.000000 10 H 4.159588 2.598925 4.379319 1.100095 0.000000 11 H 3.141188 2.559377 4.333975 1.099276 1.856813 12 C 3.907598 3.687295 2.565513 1.386179 2.157481 13 H 4.838749 4.372449 2.598389 2.156117 2.482434 14 H 4.020629 4.367170 2.535666 2.158267 3.101696 15 H 3.849287 3.721857 1.851348 2.915863 3.257162 16 H 3.116837 1.854165 3.718157 2.381021 2.334144 11 12 13 14 15 11 H 0.000000 12 C 2.159808 0.000000 13 H 3.106126 1.100565 0.000000 14 H 2.490821 1.099668 1.858814 0.000000 15 H 3.796165 2.360748 2.303219 3.037254 0.000000 16 H 3.053289 2.918270 3.238437 3.809981 2.083687 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210629 0.771151 -0.290507 2 6 0 -0.290424 1.430488 0.512370 3 6 0 -0.473186 -1.389664 0.517836 4 6 0 -1.299547 -0.623763 -0.286066 5 1 0 -1.757608 1.336967 -1.061388 6 1 0 -1.920151 -1.103684 -1.059637 7 1 0 -0.423579 -2.477913 0.378312 8 1 0 -0.112349 2.506319 0.374534 9 6 0 1.409757 -0.776151 -0.262563 10 1 0 1.923187 -1.368851 0.508997 11 1 0 1.211122 -1.306517 -1.204722 12 6 0 1.497306 0.607151 -0.245168 13 1 0 2.071315 1.108843 0.548595 14 1 0 1.388296 1.177860 -1.178805 15 1 0 -0.021541 1.045445 1.508152 16 1 0 -0.158356 -1.033744 1.510550 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3730647 3.8502440 2.4533863 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1448436053 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111746698942 A.U. after 15 cycles Convg = 0.3091D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005730548 0.000249947 -0.001088209 2 6 -0.004157340 0.001415187 0.001551333 3 6 -0.000543407 -0.002197917 0.002116489 4 6 0.001585814 -0.001328295 0.000323395 5 1 -0.000301944 0.000527018 -0.000289768 6 1 0.000191683 0.001078057 -0.000252140 7 1 -0.000164720 0.000091013 -0.000155245 8 1 -0.000422041 0.000127435 0.000060236 9 6 0.000041455 -0.001921869 -0.001701771 10 1 -0.000027968 -0.000172524 -0.000195570 11 1 0.000152788 -0.000391166 0.000211866 12 6 -0.001585111 0.001941982 -0.001014982 13 1 0.000126067 0.000202865 0.000581717 14 1 -0.000074258 0.000251912 0.000056368 15 1 -0.000579879 -0.000203305 -0.000397544 16 1 0.000028314 0.000329660 0.000193821 ------------------------------------------------------------------- Cartesian Forces: Max 0.005730548 RMS 0.001346962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005392265 RMS 0.000792194 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09273 0.00090 0.00729 0.00926 0.01205 Eigenvalues --- 0.01535 0.01635 0.02398 0.02650 0.02949 Eigenvalues --- 0.03108 0.03695 0.03789 0.04057 0.04312 Eigenvalues --- 0.04812 0.05051 0.05318 0.06181 0.06325 Eigenvalues --- 0.06749 0.06886 0.07860 0.09100 0.09400 Eigenvalues --- 0.10069 0.14518 0.18368 0.29614 0.31062 Eigenvalues --- 0.31170 0.31830 0.32292 0.34126 0.34625 Eigenvalues --- 0.37461 0.37637 0.38954 0.41240 0.42421 Eigenvalues --- 0.50771 0.60836 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.63932 -0.54087 -0.20444 -0.15672 0.13727 D6 R7 D42 D20 R1 1 -0.12573 0.12567 0.12551 -0.12003 0.11964 RFO step: Lambda0=5.038362861D-06 Lambda=-2.84801044D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01701315 RMS(Int)= 0.00017318 Iteration 2 RMS(Cart)= 0.00019881 RMS(Int)= 0.00006198 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62265 -0.00539 0.00000 -0.01879 -0.01873 2.60391 R2 2.64137 -0.00160 0.00000 -0.00749 -0.00741 2.63395 R3 2.08178 -0.00030 0.00000 0.00088 0.00088 2.08266 R4 2.07708 -0.00026 0.00000 -0.00077 -0.00077 2.07631 R5 3.98536 -0.00059 0.00000 0.03680 0.03682 4.02219 R6 2.08053 -0.00018 0.00000 -0.00069 -0.00069 2.07984 R7 2.61557 -0.00246 0.00000 -0.00521 -0.00519 2.61038 R8 2.07544 0.00030 0.00000 0.00218 0.00224 2.07768 R9 4.02245 -0.00174 0.00000 -0.02522 -0.02534 3.99711 R10 2.07979 -0.00012 0.00000 0.00033 0.00033 2.08013 R11 2.08203 -0.00009 0.00000 0.00031 0.00031 2.08234 R12 4.87968 -0.00032 0.00000 -0.01263 -0.01262 4.86706 R13 2.07888 -0.00008 0.00000 0.00075 0.00075 2.07962 R14 2.07733 -0.00008 0.00000 0.00132 0.00132 2.07865 R15 2.61950 -0.00308 0.00000 -0.01084 -0.01091 2.60859 R16 2.07977 -0.00012 0.00000 -0.00092 -0.00092 2.07884 R17 2.07807 -0.00011 0.00000 -0.00008 -0.00008 2.07799 A1 2.11117 0.00050 0.00000 0.00797 0.00801 2.11918 A2 2.08291 0.00036 0.00000 -0.00298 -0.00305 2.07986 A3 2.07511 -0.00084 0.00000 -0.00291 -0.00297 2.07214 A4 2.09425 -0.00013 0.00000 0.00123 0.00119 2.09545 A5 1.74039 -0.00005 0.00000 -0.01307 -0.01313 1.72726 A6 2.11650 -0.00024 0.00000 -0.00028 -0.00031 2.11619 A7 1.77189 0.00010 0.00000 -0.00047 -0.00046 1.77143 A8 2.00002 0.00019 0.00000 0.00432 0.00430 2.00432 A9 1.55212 0.00040 0.00000 0.00123 0.00124 1.55336 A10 2.09611 -0.00018 0.00000 -0.00259 -0.00259 2.09351 A11 1.72714 -0.00024 0.00000 0.01123 0.01113 1.73826 A12 2.11265 0.00008 0.00000 0.00398 0.00400 2.11665 A13 2.00657 -0.00002 0.00000 -0.00408 -0.00411 2.00246 A14 1.55523 -0.00007 0.00000 -0.01023 -0.01026 1.54498 A15 2.11308 0.00010 0.00000 0.00208 0.00211 2.11519 A16 2.05817 0.00114 0.00000 0.00690 0.00685 2.06503 A17 2.09793 -0.00121 0.00000 -0.00713 -0.00717 2.09077 A18 1.57123 -0.00017 0.00000 0.00395 0.00398 1.57521 A19 1.58612 0.00025 0.00000 0.00099 0.00100 1.58712 A20 1.91654 0.00004 0.00000 -0.00064 -0.00075 1.91579 A21 1.37171 -0.00008 0.00000 0.01331 0.01338 1.38509 A22 1.33508 0.00020 0.00000 -0.00734 -0.00726 1.32782 A23 2.34534 0.00006 0.00000 -0.00048 -0.00081 2.34454 A24 2.01032 0.00022 0.00000 0.00503 0.00500 2.01532 A25 2.09367 0.00021 0.00000 -0.00018 -0.00016 2.09352 A26 2.09860 -0.00046 0.00000 -0.00615 -0.00613 2.09246 A27 1.91831 -0.00015 0.00000 0.00370 0.00342 1.92173 A28 1.57588 0.00036 0.00000 -0.00488 -0.00476 1.57112 A29 1.58912 0.00008 0.00000 -0.00627 -0.00615 1.58297 A30 2.09081 0.00000 0.00000 0.00588 0.00589 2.09671 A31 2.09554 -0.00017 0.00000 -0.00036 -0.00034 2.09520 A32 2.01248 0.00007 0.00000 -0.00273 -0.00277 2.00971 D1 2.95896 0.00009 0.00000 -0.01930 -0.01932 2.93964 D2 1.04889 0.00005 0.00000 -0.01041 -0.01043 1.03846 D3 -0.60381 -0.00035 0.00000 -0.00367 -0.00368 -0.60749 D4 -0.00172 0.00000 0.00000 -0.03225 -0.03224 -0.03396 D5 -1.91180 -0.00004 0.00000 -0.02336 -0.02335 -1.93514 D6 2.71869 -0.00044 0.00000 -0.01662 -0.01660 2.70210 D7 -0.00048 -0.00020 0.00000 0.00288 0.00295 0.00247 D8 -2.96344 -0.00022 0.00000 -0.00813 -0.00810 -2.97153 D9 2.96100 0.00001 0.00000 0.01576 0.01580 2.97679 D10 -0.00196 -0.00001 0.00000 0.00475 0.00475 0.00279 D11 -0.89359 0.00013 0.00000 -0.01950 -0.01950 -0.91308 D12 -3.02338 0.00001 0.00000 -0.02466 -0.02465 -3.04803 D13 1.24714 -0.00007 0.00000 -0.02173 -0.02173 1.22540 D14 -3.04973 0.00025 0.00000 -0.01598 -0.01599 -3.06573 D15 1.10366 0.00013 0.00000 -0.02115 -0.02115 1.08251 D16 -0.90901 0.00005 0.00000 -0.01821 -0.01823 -0.92724 D17 1.22812 -0.00004 0.00000 -0.02063 -0.02063 1.20749 D18 -0.90167 -0.00016 0.00000 -0.02580 -0.02579 -0.92746 D19 -2.91434 -0.00024 0.00000 -0.02286 -0.02286 -2.93721 D20 -2.94499 -0.00056 0.00000 -0.01638 -0.01629 -2.96127 D21 0.01394 -0.00030 0.00000 -0.00367 -0.00364 0.01030 D22 -1.04393 0.00000 0.00000 -0.00332 -0.00322 -1.04714 D23 1.91500 0.00026 0.00000 0.00939 0.00943 1.92442 D24 0.60344 -0.00021 0.00000 -0.00772 -0.00768 0.59577 D25 -2.72082 0.00005 0.00000 0.00499 0.00497 -2.71585 D26 3.05461 -0.00019 0.00000 -0.03002 -0.03003 3.02458 D27 -1.21819 0.00003 0.00000 -0.02491 -0.02494 -1.24314 D28 0.92410 -0.00035 0.00000 -0.03136 -0.03139 0.89272 D29 0.93731 -0.00024 0.00000 -0.03314 -0.03311 0.90421 D30 2.94769 -0.00001 0.00000 -0.02803 -0.02802 2.91968 D31 -1.19319 -0.00040 0.00000 -0.03447 -0.03446 -1.22766 D32 -0.01812 -0.00025 0.00000 0.03114 0.03114 0.01302 D33 1.76796 0.00010 0.00000 0.03040 0.03038 1.79835 D34 -1.82325 -0.00015 0.00000 0.03673 0.03677 -1.78649 D35 0.01933 0.00000 0.00000 0.04781 0.04778 0.06711 D36 1.80542 0.00035 0.00000 0.04707 0.04702 1.85244 D37 -1.78580 0.00010 0.00000 0.05340 0.05340 -1.73240 D38 -1.79860 -0.00015 0.00000 0.02670 0.02672 -1.77188 D39 -0.01252 0.00019 0.00000 0.02596 0.02596 0.01345 D40 2.67945 -0.00006 0.00000 0.03229 0.03235 2.71180 D41 1.78357 -0.00014 0.00000 0.02883 0.02880 1.81236 D42 -2.71354 0.00020 0.00000 0.02809 0.02804 -2.68550 D43 -0.02157 -0.00004 0.00000 0.03442 0.03442 0.01286 Item Value Threshold Converged? Maximum Force 0.005392 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.061429 0.001800 NO RMS Displacement 0.017005 0.001200 NO Predicted change in Energy=-1.446290D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227267 1.051020 1.260452 2 6 0 0.109517 0.786789 1.055799 3 6 0 -0.885411 3.433424 1.031361 4 6 0 -1.720099 2.354773 1.250331 5 1 0 -1.891068 0.236409 1.592707 6 1 0 -2.758311 2.523687 1.578708 7 1 0 -1.255487 4.455819 1.194368 8 1 0 0.508695 -0.217463 1.254191 9 6 0 0.441293 3.189022 2.660505 10 1 0 1.074221 4.001770 2.273307 11 1 0 -0.342651 3.496236 3.368314 12 6 0 0.919425 1.894265 2.683018 13 1 0 1.936725 1.674966 2.326401 14 1 0 0.508637 1.168022 3.399261 15 1 0 0.712858 1.396147 0.365875 16 1 0 -0.021368 3.359013 0.353453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377931 0.000000 3 C 2.417684 2.827571 0.000000 4 C 1.393828 2.417419 1.381354 0.000000 5 H 1.102097 2.143252 3.398141 2.152654 0.000000 6 H 2.148053 3.393330 2.152896 1.101929 2.446212 7 H 3.405557 3.917170 1.099463 2.152531 4.285564 8 H 2.150036 1.098737 3.914353 3.403518 2.465655 9 C 3.052096 2.907900 2.115181 2.712227 3.911269 10 H 3.876808 3.570586 2.388641 3.401073 4.840878 11 H 3.347343 3.590723 2.399976 2.772391 4.022046 12 C 2.709804 2.128449 2.890401 3.038379 3.440368 13 H 3.396528 2.396243 3.568439 3.872006 4.154486 14 H 2.757092 2.407582 3.561232 3.315651 3.144857 15 H 2.164132 1.100606 2.673543 2.760527 3.103311 16 H 2.757475 2.669599 1.100757 2.167619 3.844761 6 7 8 9 10 6 H 0.000000 7 H 2.477767 0.000000 8 H 4.276979 4.995546 0.000000 9 C 3.442444 2.575538 3.685974 0.000000 10 H 4.165993 2.607260 4.377253 1.100490 0.000000 11 H 3.159740 2.545606 4.357278 1.099974 1.860680 12 C 3.891198 3.675307 2.582564 1.380404 2.152534 13 H 4.829363 4.382335 2.601960 2.154138 2.482085 14 H 3.978090 4.333970 2.553604 2.152844 3.101255 15 H 3.845950 3.731270 1.853247 2.924633 3.249331 16 H 3.112856 1.852881 3.726054 2.359119 2.302019 11 12 13 14 15 11 H 0.000000 12 C 2.151460 0.000000 13 H 3.098091 1.100076 0.000000 14 H 2.479160 1.099627 1.856733 0.000000 15 H 3.813019 2.379063 2.327929 3.048799 0.000000 16 H 3.035035 2.908170 3.250026 3.789234 2.095730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.295118 0.620728 -0.284979 2 6 0 -0.475844 1.389930 0.512399 3 6 0 -0.294780 -1.431837 0.509687 4 6 0 -1.206989 -0.770305 -0.289305 5 1 0 -1.920822 1.114191 -1.046298 6 1 0 -1.766223 -1.327101 -1.058384 7 1 0 -0.122140 -2.508639 0.370003 8 1 0 -0.427322 2.477574 0.364411 9 6 0 1.499822 -0.604831 -0.244935 10 1 0 2.071973 -1.111373 0.546985 11 1 0 1.387162 -1.169588 -1.182111 12 6 0 1.410280 0.772614 -0.256855 13 1 0 1.920274 1.365885 0.516516 14 1 0 1.214579 1.303495 -1.199748 15 1 0 -0.160910 1.044399 1.508771 16 1 0 -0.020788 -1.046636 1.503777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3852751 3.8577176 2.4550694 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2401244075 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111729625015 A.U. after 14 cycles Convg = 0.6202D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001860718 -0.004672596 0.000244686 2 6 0.003846892 -0.000639637 -0.000861241 3 6 -0.000823695 0.001091093 -0.000602232 4 6 -0.002242693 0.003834491 -0.000725195 5 1 -0.000669823 0.000414476 0.000698445 6 1 0.000062954 0.000374002 0.000220309 7 1 0.000247404 -0.000288360 0.000093989 8 1 0.000150790 -0.000152165 -0.000258946 9 6 -0.000206843 0.001271969 0.000708283 10 1 -0.000154063 0.000140299 0.000326133 11 1 0.000000932 0.000304001 -0.000321502 12 6 0.001440142 -0.001693892 0.000813119 13 1 -0.000119892 -0.000079951 -0.000490477 14 1 -0.000091068 -0.000095401 -0.000046395 15 1 0.000523693 0.000199991 0.000492985 16 1 -0.000104011 -0.000008321 -0.000291960 ------------------------------------------------------------------- Cartesian Forces: Max 0.004672596 RMS 0.001245063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004867281 RMS 0.000787676 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09371 -0.00398 0.00876 0.00946 0.01308 Eigenvalues --- 0.01547 0.01702 0.02470 0.02678 0.02957 Eigenvalues --- 0.03215 0.03701 0.03793 0.04059 0.04324 Eigenvalues --- 0.04815 0.05032 0.05306 0.06287 0.06371 Eigenvalues --- 0.06758 0.06971 0.07863 0.09105 0.09419 Eigenvalues --- 0.10234 0.14511 0.18407 0.29722 0.31063 Eigenvalues --- 0.31172 0.31847 0.32298 0.34127 0.34715 Eigenvalues --- 0.37629 0.37688 0.38954 0.41250 0.42498 Eigenvalues --- 0.51475 0.61031 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.64635 -0.53456 -0.20135 -0.15907 0.13713 D40 R7 D42 R1 D20 1 -0.12886 0.12648 0.11870 0.11757 -0.11485 RFO step: Lambda0=8.887972957D-06 Lambda=-4.03496629D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07345179 RMS(Int)= 0.00410065 Iteration 2 RMS(Cart)= 0.00445537 RMS(Int)= 0.00135145 Iteration 3 RMS(Cart)= 0.00001923 RMS(Int)= 0.00135134 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00135134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60391 0.00435 0.00000 0.04510 0.04586 2.64978 R2 2.63395 0.00487 0.00000 0.04472 0.04629 2.68024 R3 2.08266 0.00031 0.00000 -0.00331 -0.00331 2.07935 R4 2.07631 0.00015 0.00000 0.00085 0.00085 2.07716 R5 4.02219 0.00025 0.00000 -0.09477 -0.09481 3.92738 R6 2.07984 0.00009 0.00000 -0.00146 -0.00146 2.07839 R7 2.61038 0.00044 0.00000 0.00200 0.00288 2.61326 R8 2.07768 -0.00059 0.00000 -0.00397 -0.00269 2.07499 R9 3.99711 0.00110 0.00000 0.04125 0.03913 4.03624 R10 2.08013 0.00010 0.00000 -0.00032 -0.00032 2.07981 R11 2.08234 0.00006 0.00000 -0.00139 -0.00139 2.08096 R12 4.86706 0.00030 0.00000 0.01343 0.01379 4.88085 R13 2.07962 -0.00010 0.00000 -0.00216 -0.00216 2.07746 R14 2.07865 -0.00012 0.00000 -0.00413 -0.00413 2.07452 R15 2.60859 0.00256 0.00000 0.02193 0.02034 2.62892 R16 2.07884 0.00006 0.00000 0.00090 0.00090 2.07975 R17 2.07799 0.00007 0.00000 -0.00066 -0.00066 2.07733 A1 2.11918 -0.00066 0.00000 -0.01662 -0.01732 2.10186 A2 2.07986 0.00111 0.00000 0.05676 0.05710 2.13695 A3 2.07214 -0.00051 0.00000 -0.03806 -0.03782 2.03432 A4 2.09545 0.00008 0.00000 -0.01695 -0.01611 2.07933 A5 1.72726 -0.00022 0.00000 0.01942 0.01815 1.74542 A6 2.11619 0.00021 0.00000 0.00335 0.00269 2.11887 A7 1.77143 0.00022 0.00000 -0.00960 -0.00874 1.76268 A8 2.00432 -0.00015 0.00000 0.01050 0.01042 2.01474 A9 1.55336 -0.00035 0.00000 -0.00101 -0.00090 1.55246 A10 2.09351 0.00009 0.00000 -0.00431 -0.00313 2.09038 A11 1.73826 0.00007 0.00000 0.01707 0.01415 1.75242 A12 2.11665 0.00010 0.00000 0.00496 0.00486 2.12152 A13 2.00246 -0.00014 0.00000 0.00406 0.00345 2.00591 A14 1.54498 0.00002 0.00000 -0.01667 -0.01606 1.52892 A15 2.11519 0.00008 0.00000 0.00665 0.00602 2.12121 A16 2.06503 0.00026 0.00000 0.01679 0.01682 2.08185 A17 2.09077 -0.00039 0.00000 -0.01874 -0.01867 2.07210 A18 1.57521 0.00001 0.00000 0.00302 0.00363 1.57884 A19 1.58712 -0.00042 0.00000 -0.05115 -0.05112 1.53600 A20 1.91579 0.00044 0.00000 0.02368 0.02193 1.93772 A21 1.38509 -0.00006 0.00000 0.05748 0.05917 1.44427 A22 1.32782 -0.00028 0.00000 -0.09899 -0.09667 1.23115 A23 2.34454 0.00032 0.00000 0.01550 0.00830 2.35284 A24 2.01532 -0.00022 0.00000 -0.00722 -0.00799 2.00733 A25 2.09352 -0.00014 0.00000 -0.00686 -0.00649 2.08702 A26 2.09246 0.00032 0.00000 0.02287 0.02351 2.11597 A27 1.92173 0.00037 0.00000 -0.01334 -0.01997 1.90175 A28 1.57112 -0.00041 0.00000 -0.01890 -0.01662 1.55450 A29 1.58297 -0.00012 0.00000 0.03322 0.03631 1.61928 A30 2.09671 0.00003 0.00000 -0.00938 -0.00878 2.08793 A31 2.09520 -0.00002 0.00000 -0.00066 -0.00061 2.09459 A32 2.00971 0.00004 0.00000 0.01092 0.01075 2.02045 D1 2.93964 -0.00013 0.00000 -0.00937 -0.00971 2.92993 D2 1.03846 -0.00027 0.00000 -0.00448 -0.00511 1.03334 D3 -0.60749 0.00024 0.00000 -0.01601 -0.01596 -0.62345 D4 -0.03396 0.00031 0.00000 -0.02035 -0.02057 -0.05453 D5 -1.93514 0.00016 0.00000 -0.01546 -0.01597 -1.95111 D6 2.70210 0.00067 0.00000 -0.02699 -0.02681 2.67528 D7 0.00247 0.00012 0.00000 0.05225 0.05257 0.05505 D8 -2.97153 0.00051 0.00000 0.02207 0.02258 -2.94895 D9 2.97679 -0.00016 0.00000 0.07205 0.07165 3.04844 D10 0.00279 0.00023 0.00000 0.04187 0.04166 0.04444 D11 -0.91308 -0.00002 0.00000 -0.12325 -0.12188 -1.03496 D12 -3.04803 0.00004 0.00000 -0.10174 -0.10133 3.13382 D13 1.22540 0.00000 0.00000 -0.11260 -0.11179 1.11361 D14 -3.06573 -0.00009 0.00000 -0.10875 -0.10802 3.10944 D15 1.08251 -0.00003 0.00000 -0.08724 -0.08747 0.99504 D16 -0.92724 -0.00007 0.00000 -0.09810 -0.09793 -1.02517 D17 1.20749 0.00012 0.00000 -0.11854 -0.11782 1.08967 D18 -0.92746 0.00018 0.00000 -0.09703 -0.09728 -1.02474 D19 -2.93721 0.00014 0.00000 -0.10789 -0.10774 -3.04495 D20 -2.96127 0.00052 0.00000 0.04157 0.04313 -2.91814 D21 0.01030 0.00019 0.00000 0.07560 0.07631 0.08661 D22 -1.04714 0.00034 0.00000 0.03559 0.03677 -1.01037 D23 1.92442 0.00001 0.00000 0.06962 0.06995 1.99437 D24 0.59577 0.00042 0.00000 0.02743 0.02753 0.62329 D25 -2.71585 0.00009 0.00000 0.06145 0.06070 -2.65515 D26 3.02458 0.00030 0.00000 -0.14026 -0.14019 2.88439 D27 -1.24314 0.00007 0.00000 -0.14807 -0.14834 -1.39148 D28 0.89272 0.00035 0.00000 -0.13956 -0.13998 0.75274 D29 0.90421 0.00019 0.00000 -0.14352 -0.14312 0.76108 D30 2.91968 -0.00003 0.00000 -0.15133 -0.15127 2.76840 D31 -1.22766 0.00024 0.00000 -0.14282 -0.14291 -1.37057 D32 0.01302 0.00026 0.00000 0.15638 0.15669 0.16971 D33 1.79835 0.00001 0.00000 0.11888 0.11868 1.91702 D34 -1.78649 0.00017 0.00000 0.12382 0.12482 -1.66167 D35 0.06711 0.00003 0.00000 0.24008 0.24000 0.30711 D36 1.85244 -0.00022 0.00000 0.20257 0.20198 2.05442 D37 -1.73240 -0.00006 0.00000 0.20751 0.20813 -1.52427 D38 -1.77188 0.00003 0.00000 0.14016 0.14073 -1.63115 D39 0.01345 -0.00022 0.00000 0.10266 0.10272 0.11616 D40 2.71180 -0.00007 0.00000 0.10760 0.10886 2.82066 D41 1.81236 0.00019 0.00000 0.11948 0.11880 1.93117 D42 -2.68550 -0.00007 0.00000 0.08198 0.08079 -2.60471 D43 0.01286 0.00009 0.00000 0.08691 0.08693 0.09979 Item Value Threshold Converged? Maximum Force 0.004867 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.246255 0.001800 NO RMS Displacement 0.075039 0.001200 NO Predicted change in Energy=-1.555528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215184 1.024038 1.244663 2 6 0 0.160132 0.812774 1.071334 3 6 0 -0.938520 3.445360 1.053895 4 6 0 -1.742662 2.340457 1.265786 5 1 0 -1.907922 0.212121 1.512359 6 1 0 -2.785400 2.497831 1.582902 7 1 0 -1.320513 4.449362 1.281377 8 1 0 0.575474 -0.187848 1.256962 9 6 0 0.493295 3.185994 2.617432 10 1 0 1.157898 3.922046 2.142995 11 1 0 -0.245444 3.607260 3.311650 12 6 0 0.895335 1.857456 2.710651 13 1 0 1.915767 1.575410 2.410005 14 1 0 0.404973 1.183621 3.427523 15 1 0 0.761055 1.459421 0.415304 16 1 0 -0.098574 3.418597 0.343212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402202 0.000000 3 C 2.444532 2.852692 0.000000 4 C 1.418322 2.447908 1.382879 0.000000 5 H 1.100343 2.198211 3.406429 2.148935 0.000000 6 H 2.179919 3.431804 2.142108 1.101195 2.449370 7 H 3.427139 3.932073 1.098037 2.150798 4.283994 8 H 2.162239 1.099186 3.941271 3.430184 2.528331 9 C 3.078547 2.851945 2.135887 2.746158 3.978812 10 H 3.851879 3.436796 2.410049 3.418212 4.853915 11 H 3.447588 3.604533 2.367282 2.834080 4.186675 12 C 2.701481 2.078280 2.937568 3.046302 3.464286 13 H 3.385984 2.335789 3.671880 3.908790 4.157513 14 H 2.723096 2.397728 3.543239 3.259404 3.156128 15 H 2.186987 1.099834 2.690782 2.787139 3.143679 16 H 2.791656 2.717978 1.100588 2.171763 3.862917 6 7 8 9 10 6 H 0.000000 7 H 2.458716 0.000000 8 H 4.314462 5.009898 0.000000 9 C 3.506232 2.582836 3.638742 0.000000 10 H 4.229857 2.676372 4.244467 1.099346 0.000000 11 H 3.266616 2.446818 4.393005 1.097788 1.853163 12 C 3.902526 3.697402 2.529583 1.391165 2.157245 13 H 4.861680 4.472908 2.496993 2.158803 2.480395 14 H 3.912576 4.271804 2.573195 2.161838 3.117030 15 H 3.875425 3.744697 1.859119 2.811070 3.034291 16 H 3.098979 1.853581 3.780969 2.361459 2.251977 11 12 13 14 15 11 H 0.000000 12 C 2.173566 0.000000 13 H 3.100356 1.100554 0.000000 14 H 2.512069 1.099278 1.863153 0.000000 15 H 3.743671 2.333470 2.307736 3.045705 0.000000 16 H 2.978050 3.004960 3.424403 3.842089 2.140684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134118 0.917323 -0.249682 2 6 0 -0.097371 1.439214 0.537055 3 6 0 -0.629416 -1.362696 0.473177 4 6 0 -1.366297 -0.481088 -0.296322 5 1 0 -1.703521 1.534545 -0.960718 6 1 0 -2.056821 -0.887501 -1.051726 7 1 0 -0.680182 -2.440056 0.267258 8 1 0 0.195447 2.490732 0.407524 9 6 0 1.344954 -0.907348 -0.202496 10 1 0 1.772241 -1.442026 0.657798 11 1 0 1.145709 -1.530571 -1.083991 12 6 0 1.528686 0.466854 -0.317171 13 1 0 2.189867 0.988401 0.391382 14 1 0 1.382954 0.961955 -1.287764 15 1 0 0.168779 0.990576 1.505313 16 1 0 -0.293103 -1.099611 1.487561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3469065 3.8456598 2.4292927 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9276433788 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113744829571 A.U. after 15 cycles Convg = 0.3113D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005551086 0.025574189 -0.003789524 2 6 -0.021059574 0.003396371 0.007657692 3 6 0.004310902 -0.003700675 0.003199893 4 6 0.011405254 -0.020610878 -0.003875579 5 1 0.004690716 -0.001745693 0.000991178 6 1 0.000427960 -0.002661226 0.001232792 7 1 -0.000359216 0.000681368 -0.000895290 8 1 -0.000420042 -0.000133991 -0.001661297 9 6 -0.001313147 -0.004356187 -0.002513744 10 1 0.001447630 0.000271998 0.001270175 11 1 -0.000069832 -0.001533504 0.001686671 12 6 -0.004587296 0.004521550 -0.004508243 13 1 0.000831191 0.000424009 0.001466449 14 1 0.001209770 0.000941691 0.001821543 15 1 -0.001598080 -0.000374755 -0.001838528 16 1 -0.000467323 -0.000694266 -0.000244188 ------------------------------------------------------------------- Cartesian Forces: Max 0.025574189 RMS 0.006419094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026640328 RMS 0.003964864 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 17 18 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09347 0.00020 0.00832 0.01033 0.01323 Eigenvalues --- 0.01584 0.01746 0.02448 0.02662 0.02959 Eigenvalues --- 0.03209 0.03665 0.03697 0.04035 0.04322 Eigenvalues --- 0.04808 0.05028 0.05307 0.06236 0.06552 Eigenvalues --- 0.06808 0.07171 0.07896 0.08974 0.09375 Eigenvalues --- 0.11179 0.14496 0.19005 0.29862 0.31067 Eigenvalues --- 0.31178 0.31930 0.32322 0.34124 0.34946 Eigenvalues --- 0.37646 0.38473 0.38957 0.41269 0.43052 Eigenvalues --- 0.54662 0.62154 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.64827 -0.53105 -0.20043 -0.16139 0.13340 R7 D42 D6 D40 D25 1 0.12963 0.12758 -0.11947 -0.11884 0.11161 RFO step: Lambda0=1.761886774D-04 Lambda=-3.77107458D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02252078 RMS(Int)= 0.00036504 Iteration 2 RMS(Cart)= 0.00036872 RMS(Int)= 0.00009594 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00009594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64978 -0.02113 0.00000 -0.04403 -0.04406 2.60572 R2 2.68024 -0.02664 0.00000 -0.05075 -0.05068 2.62956 R3 2.07935 -0.00142 0.00000 0.00332 0.00332 2.08266 R4 2.07716 -0.00032 0.00000 0.00048 0.00048 2.07764 R5 3.92738 -0.00075 0.00000 0.05879 0.05864 3.98602 R6 2.07839 0.00000 0.00000 0.00252 0.00252 2.08090 R7 2.61326 -0.00178 0.00000 -0.00554 -0.00544 2.60782 R8 2.07499 0.00198 0.00000 0.00226 0.00229 2.07727 R9 4.03624 -0.00282 0.00000 0.00921 0.00937 4.04561 R10 2.07981 -0.00018 0.00000 -0.00016 -0.00016 2.07965 R11 2.08096 -0.00043 0.00000 0.00284 0.00284 2.08380 R12 4.88085 -0.00130 0.00000 0.02027 0.02021 4.90106 R13 2.07746 0.00051 0.00000 0.00164 0.00164 2.07911 R14 2.07452 0.00053 0.00000 0.00289 0.00289 2.07741 R15 2.62892 -0.00925 0.00000 -0.01809 -0.01816 2.61076 R16 2.07975 0.00026 0.00000 0.00097 0.00097 2.08072 R17 2.07733 0.00007 0.00000 0.00046 0.00046 2.07780 A1 2.10186 0.00348 0.00000 0.01339 0.01324 2.11510 A2 2.13695 -0.00650 0.00000 -0.04880 -0.04869 2.08826 A3 2.03432 0.00309 0.00000 0.03413 0.03415 2.06847 A4 2.07933 -0.00035 0.00000 0.01439 0.01449 2.09383 A5 1.74542 0.00166 0.00000 -0.01382 -0.01372 1.73170 A6 2.11887 -0.00092 0.00000 -0.00138 -0.00145 2.11743 A7 1.76268 -0.00081 0.00000 0.00968 0.00973 1.77241 A8 2.01474 0.00018 0.00000 -0.01505 -0.01509 1.99965 A9 1.55246 0.00184 0.00000 0.00839 0.00830 1.56076 A10 2.09038 0.00022 0.00000 0.00067 0.00075 2.09113 A11 1.75242 -0.00072 0.00000 -0.00410 -0.00414 1.74828 A12 2.12152 -0.00123 0.00000 -0.00145 -0.00147 2.12005 A13 2.00591 0.00061 0.00000 -0.00203 -0.00212 2.00379 A14 1.52892 0.00172 0.00000 0.00537 0.00551 1.53444 A15 2.12121 0.00001 0.00000 0.00289 0.00282 2.12403 A16 2.08185 -0.00258 0.00000 -0.01885 -0.01886 2.06299 A17 2.07210 0.00258 0.00000 0.01336 0.01325 2.08535 A18 1.57884 0.00065 0.00000 0.01300 0.01300 1.59184 A19 1.53600 0.00251 0.00000 0.00614 0.00609 1.54210 A20 1.93772 -0.00251 0.00000 -0.00526 -0.00525 1.93247 A21 1.44427 0.00082 0.00000 0.00443 0.00450 1.44877 A22 1.23115 0.00186 0.00000 0.01392 0.01391 1.24506 A23 2.35284 -0.00220 0.00000 -0.00524 -0.00528 2.34756 A24 2.00733 0.00052 0.00000 0.00226 0.00218 2.00951 A25 2.08702 0.00109 0.00000 0.00106 0.00106 2.08809 A26 2.11597 -0.00176 0.00000 -0.00839 -0.00841 2.10756 A27 1.90175 -0.00268 0.00000 -0.00424 -0.00444 1.89731 A28 1.55450 0.00283 0.00000 0.00829 0.00830 1.56280 A29 1.61928 0.00097 0.00000 0.01086 0.01103 1.63031 A30 2.08793 -0.00040 0.00000 -0.00081 -0.00073 2.08720 A31 2.09459 0.00011 0.00000 -0.00248 -0.00256 2.09203 A32 2.02045 -0.00011 0.00000 -0.00289 -0.00300 2.01745 D1 2.92993 0.00228 0.00000 0.02795 0.02805 2.95798 D2 1.03334 0.00231 0.00000 0.01986 0.01990 1.05325 D3 -0.62345 -0.00072 0.00000 0.01884 0.01893 -0.60452 D4 -0.05453 0.00146 0.00000 0.03482 0.03469 -0.01983 D5 -1.95111 0.00149 0.00000 0.02673 0.02655 -1.92457 D6 2.67528 -0.00154 0.00000 0.02571 0.02557 2.70085 D7 0.05505 -0.00049 0.00000 -0.02892 -0.02890 0.02614 D8 -2.94895 -0.00077 0.00000 -0.00783 -0.00805 -2.95700 D9 3.04844 -0.00057 0.00000 -0.04257 -0.04268 3.00576 D10 0.04444 -0.00085 0.00000 -0.02148 -0.02183 0.02262 D11 -1.03496 -0.00001 0.00000 0.01353 0.01370 -1.02126 D12 3.13382 -0.00019 0.00000 0.01195 0.01209 -3.13728 D13 1.11361 -0.00022 0.00000 0.01441 0.01450 1.12811 D14 3.10944 0.00006 0.00000 -0.00038 -0.00029 3.10915 D15 0.99504 -0.00012 0.00000 -0.00195 -0.00191 0.99313 D16 -1.02517 -0.00014 0.00000 0.00051 0.00051 -1.02466 D17 1.08967 -0.00044 0.00000 0.01255 0.01260 1.10227 D18 -1.02474 -0.00062 0.00000 0.01098 0.01099 -1.01375 D19 -3.04495 -0.00065 0.00000 0.01344 0.01340 -3.03155 D20 -2.91814 -0.00138 0.00000 -0.00745 -0.00744 -2.92558 D21 0.08661 -0.00150 0.00000 -0.03089 -0.03102 0.05559 D22 -1.01037 -0.00171 0.00000 -0.00228 -0.00243 -1.01281 D23 1.99437 -0.00182 0.00000 -0.02572 -0.02601 1.96836 D24 0.62329 -0.00037 0.00000 0.00124 0.00123 0.62453 D25 -2.65515 -0.00049 0.00000 -0.02221 -0.02235 -2.67750 D26 2.88439 -0.00098 0.00000 0.01882 0.01881 2.90320 D27 -1.39148 -0.00050 0.00000 0.02059 0.02063 -1.37084 D28 0.75274 -0.00185 0.00000 0.01301 0.01301 0.76575 D29 0.76108 -0.00001 0.00000 0.01955 0.01954 0.78062 D30 2.76840 0.00047 0.00000 0.02131 0.02136 2.78976 D31 -1.37057 -0.00088 0.00000 0.01373 0.01374 -1.35683 D32 0.16971 -0.00194 0.00000 -0.02333 -0.02326 0.14645 D33 1.91702 -0.00033 0.00000 -0.01617 -0.01618 1.90084 D34 -1.66167 -0.00138 0.00000 -0.03285 -0.03281 -1.69448 D35 0.30711 -0.00101 0.00000 -0.03299 -0.03286 0.27426 D36 2.05442 0.00060 0.00000 -0.02583 -0.02577 2.02865 D37 -1.52427 -0.00044 0.00000 -0.04251 -0.04240 -1.56667 D38 -1.63115 -0.00165 0.00000 -0.03679 -0.03673 -1.66788 D39 0.11616 -0.00004 0.00000 -0.02963 -0.02965 0.08652 D40 2.82066 -0.00108 0.00000 -0.04631 -0.04628 2.77438 D41 1.93117 -0.00137 0.00000 -0.02341 -0.02336 1.90781 D42 -2.60471 0.00023 0.00000 -0.01625 -0.01628 -2.62098 D43 0.09979 -0.00081 0.00000 -0.03293 -0.03291 0.06688 Item Value Threshold Converged? Maximum Force 0.026640 0.000450 NO RMS Force 0.003965 0.000300 NO Maximum Displacement 0.071091 0.001800 NO RMS Displacement 0.022576 0.001200 NO Predicted change in Energy=-1.866583D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.214654 1.044682 1.246526 2 6 0 0.131318 0.813728 1.055884 3 6 0 -0.926647 3.439366 1.043563 4 6 0 -1.729843 2.337272 1.254910 5 1 0 -1.872934 0.213974 1.548536 6 1 0 -2.772135 2.480669 1.585080 7 1 0 -1.313458 4.446240 1.255515 8 1 0 0.545269 -0.190927 1.223447 9 6 0 0.488891 3.185125 2.629384 10 1 0 1.160776 3.931886 2.180615 11 1 0 -0.262514 3.589661 3.322374 12 6 0 0.893503 1.867045 2.716847 13 1 0 1.914856 1.590523 2.412344 14 1 0 0.416613 1.195090 3.444862 15 1 0 0.732758 1.451490 0.389479 16 1 0 -0.082091 3.408076 0.338686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378886 0.000000 3 C 2.420465 2.830798 0.000000 4 C 1.391503 2.413446 1.380000 0.000000 5 H 1.102097 2.149288 3.399060 2.148276 0.000000 6 H 2.145326 3.389510 2.148991 1.102700 2.438812 7 H 3.403005 3.914381 1.099247 2.149679 4.279130 8 H 2.150487 1.099438 3.921469 3.401311 2.473325 9 C 3.065266 2.868324 2.140844 2.744233 3.946414 10 H 3.853717 3.470981 2.427508 3.428615 4.840020 11 H 3.419449 3.605258 2.378370 2.827709 4.139470 12 C 2.698601 2.109312 2.930020 3.039789 3.427939 13 H 3.383919 2.371582 3.655943 3.896296 4.121700 14 H 2.741594 2.435989 3.550684 3.272269 3.130602 15 H 2.166203 1.101166 2.670786 2.756444 3.108776 16 H 2.773537 2.700104 1.100502 2.168219 3.856572 6 7 8 9 10 6 H 0.000000 7 H 2.469781 0.000000 8 H 4.274737 4.995920 0.000000 9 C 3.495871 2.593529 3.657535 0.000000 10 H 4.234203 2.691134 4.276986 1.100216 0.000000 11 H 3.247499 2.471865 4.398961 1.099316 1.856471 12 C 3.885142 3.695729 2.566468 1.381555 2.150011 13 H 4.841964 4.462666 2.542205 2.150172 2.470692 14 H 3.908915 4.284433 2.621504 2.151851 3.105181 15 H 3.843558 3.729014 1.851537 2.842909 3.089293 16 H 3.106432 1.853274 3.758884 2.371292 2.282936 11 12 13 14 15 11 H 0.000000 12 C 2.161121 0.000000 13 H 3.092839 1.101067 0.000000 14 H 2.492024 1.099524 1.862040 0.000000 15 H 3.763537 2.369634 2.347055 3.082377 0.000000 16 H 2.994649 2.997033 3.404608 3.846341 2.120091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202190 0.793437 -0.262423 2 6 0 -0.265366 1.416442 0.534792 3 6 0 -0.504415 -1.403623 0.475607 4 6 0 -1.307601 -0.593532 -0.300953 5 1 0 -1.774616 1.385135 -0.995118 6 1 0 -1.944402 -1.046312 -1.079042 7 1 0 -0.465454 -2.484445 0.279011 8 1 0 -0.079831 2.494454 0.424197 9 6 0 1.428519 -0.778606 -0.199919 10 1 0 1.913869 -1.282741 0.649055 11 1 0 1.283411 -1.403076 -1.092934 12 6 0 1.489011 0.597801 -0.302577 13 1 0 2.090671 1.170933 0.419832 14 1 0 1.328499 1.081752 -1.276733 15 1 0 0.020940 1.000565 1.513383 16 1 0 -0.200837 -1.107778 1.491196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3934094 3.8385955 2.4451333 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1598619464 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112128063437 A.U. after 14 cycles Convg = 0.5977D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001032730 -0.005602537 -0.000591757 2 6 0.004213798 -0.002374231 -0.000694949 3 6 0.001030046 0.001195703 -0.000364998 4 6 -0.004373884 0.005974342 -0.000313690 5 1 0.000130526 0.000011136 0.000868271 6 1 0.000218342 0.000260233 0.000742031 7 1 0.000238653 -0.000036014 -0.000473376 8 1 -0.000049379 0.000025476 -0.000009634 9 6 -0.000628208 0.001362271 0.000697646 10 1 -0.000302642 0.000224134 0.000056110 11 1 -0.000248038 -0.000807559 0.000132933 12 6 0.000757505 0.001208210 -0.000276926 13 1 -0.000496055 -0.000789573 -0.000196567 14 1 0.000243895 -0.000500185 -0.000496549 15 1 0.000022744 0.000291602 0.000364161 16 1 0.000275425 -0.000443009 0.000557295 ------------------------------------------------------------------- Cartesian Forces: Max 0.005974342 RMS 0.001606877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007187432 RMS 0.000950069 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 18 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09830 -0.00200 0.00609 0.01135 0.01297 Eigenvalues --- 0.01533 0.01644 0.02380 0.02643 0.02967 Eigenvalues --- 0.03199 0.03648 0.03737 0.04046 0.04380 Eigenvalues --- 0.04850 0.05019 0.05642 0.06232 0.06596 Eigenvalues --- 0.06842 0.07198 0.07908 0.09001 0.09432 Eigenvalues --- 0.11272 0.14513 0.19057 0.30283 0.31071 Eigenvalues --- 0.31183 0.31979 0.32346 0.34129 0.35176 Eigenvalues --- 0.37727 0.38956 0.39446 0.41270 0.43595 Eigenvalues --- 0.56607 0.65302 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.65168 -0.52658 -0.21931 -0.16645 0.13447 D6 D42 R7 D3 D25 1 -0.13408 0.13148 0.12771 -0.11693 0.11552 RFO step: Lambda0=9.264172603D-06 Lambda=-2.83242627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08143175 RMS(Int)= 0.00438541 Iteration 2 RMS(Cart)= 0.00497205 RMS(Int)= 0.00140367 Iteration 3 RMS(Cart)= 0.00001458 RMS(Int)= 0.00140359 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60572 0.00380 0.00000 0.02144 0.02295 2.62867 R2 2.62956 0.00719 0.00000 0.02927 0.03029 2.65985 R3 2.08266 0.00015 0.00000 -0.00084 -0.00084 2.08182 R4 2.07764 -0.00004 0.00000 -0.00447 -0.00447 2.07316 R5 3.98602 0.00009 0.00000 -0.00188 -0.00147 3.98455 R6 2.08090 -0.00004 0.00000 -0.00141 -0.00141 2.07949 R7 2.60782 0.00118 0.00000 0.00576 0.00528 2.61311 R8 2.07727 -0.00030 0.00000 0.00139 0.00268 2.07996 R9 4.04561 -0.00005 0.00000 -0.07482 -0.07717 3.96844 R10 2.07965 -0.00013 0.00000 -0.00002 -0.00002 2.07963 R11 2.08380 0.00005 0.00000 -0.00215 -0.00215 2.08165 R12 4.90106 0.00016 0.00000 0.00112 0.00156 4.90262 R13 2.07911 -0.00006 0.00000 -0.00079 -0.00079 2.07831 R14 2.07741 -0.00004 0.00000 0.00220 0.00220 2.07960 R15 2.61076 0.00130 0.00000 0.00610 0.00509 2.61585 R16 2.08072 -0.00021 0.00000 -0.00211 -0.00211 2.07861 R17 2.07780 -0.00013 0.00000 -0.00012 -0.00012 2.07767 A1 2.11510 -0.00028 0.00000 -0.00459 -0.00479 2.11031 A2 2.08826 0.00010 0.00000 -0.02503 -0.02523 2.06303 A3 2.06847 0.00010 0.00000 0.02456 0.02422 2.09269 A4 2.09383 0.00023 0.00000 0.01665 0.01706 2.11089 A5 1.73170 -0.00111 0.00000 -0.03699 -0.03891 1.69278 A6 2.11743 -0.00003 0.00000 -0.02237 -0.02236 2.09507 A7 1.77241 0.00067 0.00000 0.02474 0.02607 1.79849 A8 1.99965 0.00002 0.00000 0.00833 0.00809 2.00774 A9 1.56076 -0.00007 0.00000 0.00594 0.00551 1.56628 A10 2.09113 -0.00007 0.00000 -0.00486 -0.00397 2.08716 A11 1.74828 -0.00015 0.00000 -0.02047 -0.02388 1.72439 A12 2.12005 0.00043 0.00000 -0.00216 -0.00293 2.11711 A13 2.00379 -0.00024 0.00000 -0.00182 -0.00167 2.00212 A14 1.53444 -0.00040 0.00000 0.00428 0.00475 1.53918 A15 2.12403 -0.00033 0.00000 -0.00475 -0.00724 2.11679 A16 2.06299 0.00041 0.00000 0.02216 0.02279 2.08578 A17 2.08535 -0.00016 0.00000 -0.02254 -0.02146 2.06389 A18 1.59184 -0.00006 0.00000 0.01724 0.01666 1.60850 A19 1.54210 -0.00021 0.00000 0.03232 0.03268 1.57478 A20 1.93247 0.00034 0.00000 -0.00851 -0.00949 1.92298 A21 1.44877 -0.00027 0.00000 -0.04262 -0.04037 1.40840 A22 1.24506 0.00013 0.00000 0.08331 0.08593 1.33099 A23 2.34756 0.00033 0.00000 0.00551 -0.00168 2.34588 A24 2.00951 0.00023 0.00000 0.01079 0.00963 2.01914 A25 2.08809 -0.00013 0.00000 0.00006 0.00124 2.08933 A26 2.10756 -0.00011 0.00000 -0.02630 -0.02664 2.08092 A27 1.89731 0.00154 0.00000 0.03441 0.02837 1.92568 A28 1.56280 -0.00101 0.00000 -0.00116 0.00121 1.56401 A29 1.63031 -0.00092 0.00000 -0.03291 -0.03093 1.59938 A30 2.08720 0.00037 0.00000 0.02010 0.02003 2.10723 A31 2.09203 0.00008 0.00000 0.00353 0.00449 2.09652 A32 2.01745 -0.00036 0.00000 -0.02644 -0.02688 1.99057 D1 2.95798 -0.00053 0.00000 0.05561 0.05485 3.01282 D2 1.05325 -0.00070 0.00000 0.04407 0.04328 1.09653 D3 -0.60452 0.00009 0.00000 0.06495 0.06458 -0.53994 D4 -0.01983 0.00003 0.00000 0.08957 0.08923 0.06939 D5 -1.92457 -0.00014 0.00000 0.07803 0.07767 -1.84690 D6 2.70085 0.00065 0.00000 0.09891 0.09896 2.79981 D7 0.02614 -0.00029 0.00000 -0.09459 -0.09407 -0.06793 D8 -2.95700 0.00034 0.00000 -0.05536 -0.05357 -3.01058 D9 3.00576 -0.00084 0.00000 -0.13267 -0.13360 2.87216 D10 0.02262 -0.00021 0.00000 -0.09344 -0.09310 -0.07049 D11 -1.02126 0.00017 0.00000 0.09427 0.09424 -0.92702 D12 -3.13728 -0.00014 0.00000 0.06640 0.06601 -3.07127 D13 1.12811 0.00030 0.00000 0.09361 0.09324 1.22136 D14 3.10915 0.00009 0.00000 0.08128 0.08160 -3.09244 D15 0.99313 -0.00022 0.00000 0.05341 0.05336 1.04649 D16 -1.02466 0.00022 0.00000 0.08062 0.08060 -0.94406 D17 1.10227 0.00003 0.00000 0.06935 0.06948 1.17175 D18 -1.01375 -0.00028 0.00000 0.04148 0.04125 -0.97250 D19 -3.03155 0.00016 0.00000 0.06869 0.06849 -2.96306 D20 -2.92558 0.00021 0.00000 -0.03816 -0.03661 -2.96219 D21 0.05559 -0.00038 0.00000 -0.07391 -0.07271 -0.01712 D22 -1.01281 0.00036 0.00000 -0.00428 -0.00271 -1.01552 D23 1.96836 -0.00023 0.00000 -0.04003 -0.03881 1.92955 D24 0.62453 -0.00011 0.00000 -0.01245 -0.01251 0.61201 D25 -2.67750 -0.00070 0.00000 -0.04820 -0.04861 -2.72611 D26 2.90320 0.00067 0.00000 0.14988 0.14899 3.05219 D27 -1.37084 0.00090 0.00000 0.16062 0.15950 -1.21134 D28 0.76575 0.00076 0.00000 0.14412 0.14253 0.90828 D29 0.78062 0.00031 0.00000 0.15266 0.15263 0.93325 D30 2.78976 0.00054 0.00000 0.16340 0.16315 2.95291 D31 -1.35683 0.00040 0.00000 0.14690 0.14617 -1.21066 D32 0.14645 0.00013 0.00000 -0.14148 -0.14246 0.00399 D33 1.90084 0.00005 0.00000 -0.11184 -0.11252 1.78833 D34 -1.69448 0.00019 0.00000 -0.12552 -0.12526 -1.81974 D35 0.27426 -0.00026 0.00000 -0.22526 -0.22609 0.04817 D36 2.02865 -0.00035 0.00000 -0.19562 -0.19614 1.83251 D37 -1.56667 -0.00021 0.00000 -0.20930 -0.20888 -1.77556 D38 -1.66788 0.00005 0.00000 -0.15758 -0.15775 -1.82563 D39 0.08652 -0.00003 0.00000 -0.12793 -0.12781 -0.04129 D40 2.77438 0.00011 0.00000 -0.14161 -0.14055 2.63383 D41 1.90781 0.00004 0.00000 -0.11949 -0.12095 1.78685 D42 -2.62098 -0.00004 0.00000 -0.08984 -0.09101 -2.71199 D43 0.06688 0.00010 0.00000 -0.10352 -0.10375 -0.03687 Item Value Threshold Converged? Maximum Force 0.007187 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.314370 0.001800 NO RMS Displacement 0.082429 0.001200 NO Predicted change in Energy=-1.802797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.220803 1.050933 1.293922 2 6 0 0.121767 0.783607 1.046919 3 6 0 -0.877734 3.443228 1.022217 4 6 0 -1.717631 2.366813 1.241377 5 1 0 -1.843197 0.245300 1.714894 6 1 0 -2.752209 2.569281 1.560901 7 1 0 -1.260426 4.466768 1.154043 8 1 0 0.535277 -0.220323 1.204081 9 6 0 0.418834 3.176205 2.652446 10 1 0 1.070585 3.998191 2.322130 11 1 0 -0.388299 3.456616 3.345958 12 6 0 0.904357 1.880005 2.669071 13 1 0 1.922894 1.656685 2.318925 14 1 0 0.509507 1.152155 3.392352 15 1 0 0.690614 1.417736 0.350347 16 1 0 -0.003829 3.360698 0.358467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391031 0.000000 3 C 2.431994 2.841337 0.000000 4 C 1.407530 2.434696 1.382796 0.000000 5 H 1.101651 2.144073 3.411548 2.177339 0.000000 6 H 2.172985 3.422360 2.137199 1.101563 2.500181 7 H 3.418927 3.935430 1.100666 2.150924 4.298252 8 H 2.169788 1.097071 3.930811 3.430781 2.476867 9 C 3.008451 2.896635 2.100009 2.685278 3.819161 10 H 3.872209 3.586080 2.407012 3.406401 4.789891 11 H 3.269743 3.562404 2.374762 2.717362 3.884539 12 C 2.663588 2.108534 2.886458 3.024916 3.336430 13 H 3.361606 2.371566 3.566049 3.862489 4.066977 14 H 2.721695 2.405666 3.576449 3.325994 3.028443 15 H 2.162959 1.100417 2.648347 2.737576 3.107537 16 H 2.773286 2.670420 1.100493 2.168975 3.863790 6 7 8 9 10 6 H 0.000000 7 H 2.447736 0.000000 8 H 4.326289 5.019549 0.000000 9 C 3.408129 2.594356 3.694282 0.000000 10 H 4.151507 2.649076 4.396868 1.099795 0.000000 11 H 3.092226 2.566224 4.354366 1.100478 1.862759 12 C 3.882476 3.697694 2.587237 1.384248 2.152838 13 H 4.823279 4.403072 2.586797 2.163879 2.491805 14 H 4.000156 4.373711 2.583194 2.156956 3.091942 15 H 3.826817 3.707975 1.853707 2.909594 3.269718 16 H 3.102545 1.853474 3.718792 2.339876 2.327388 11 12 13 14 15 11 H 0.000000 12 C 2.148217 0.000000 13 H 3.104217 1.099951 0.000000 14 H 2.473610 1.099458 1.845118 0.000000 15 H 3.780842 2.373996 2.334718 3.058942 0.000000 16 H 3.013655 2.890700 3.234087 3.787563 2.063352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173531 0.792322 -0.309247 2 6 0 -0.276952 1.445964 0.529721 3 6 0 -0.481511 -1.387970 0.516603 4 6 0 -1.298156 -0.609431 -0.282829 5 1 0 -1.642450 1.370166 -1.121557 6 1 0 -1.920881 -1.113095 -1.039122 7 1 0 -0.483153 -2.481685 0.393117 8 1 0 -0.091337 2.522426 0.428029 9 6 0 1.380426 -0.796706 -0.253874 10 1 0 1.925437 -1.383973 0.499539 11 1 0 1.160459 -1.318246 -1.197623 12 6 0 1.481273 0.583862 -0.252162 13 1 0 2.069741 1.103580 0.518222 14 1 0 1.376869 1.145871 -1.191339 15 1 0 -0.038776 1.023630 1.517559 16 1 0 -0.145204 -1.036929 1.503899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3250974 3.9311981 2.4808186 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3459478404 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112715595893 A.U. after 13 cycles Convg = 0.8136D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003709259 0.008444562 -0.002279028 2 6 -0.008635699 0.008320373 0.003479110 3 6 0.003514971 -0.000798199 -0.001076442 4 6 0.003133919 -0.013481244 0.003269738 5 1 -0.002778349 0.002034675 -0.002367428 6 1 -0.000360516 -0.002951277 0.000220648 7 1 0.001179935 -0.000890261 0.000791552 8 1 -0.000552858 0.000006673 0.001480232 9 6 -0.002247800 0.001891313 0.000619401 10 1 -0.000855432 0.000379048 -0.000968239 11 1 0.001125369 0.001041818 0.000990309 12 6 0.002392196 -0.005214846 -0.001529876 13 1 0.001074732 0.001890229 0.000010261 14 1 -0.001424146 0.000001577 0.000181387 15 1 0.001009241 -0.001291478 -0.001350973 16 1 -0.000284823 0.000617038 -0.001470653 ------------------------------------------------------------------- Cartesian Forces: Max 0.013481244 RMS 0.003408267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016042979 RMS 0.002233087 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 18 19 21 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09928 0.00134 0.00336 0.01238 0.01309 Eigenvalues --- 0.01605 0.01644 0.02341 0.02666 0.02989 Eigenvalues --- 0.03212 0.03641 0.03763 0.04049 0.04416 Eigenvalues --- 0.04859 0.05031 0.05731 0.06558 0.06730 Eigenvalues --- 0.07088 0.07760 0.08148 0.09036 0.09427 Eigenvalues --- 0.11534 0.14564 0.19144 0.30455 0.31073 Eigenvalues --- 0.31185 0.31990 0.32353 0.34132 0.35470 Eigenvalues --- 0.37769 0.38960 0.40014 0.41307 0.44142 Eigenvalues --- 0.57151 0.65982 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.65037 -0.52960 -0.20866 -0.16801 0.13740 R7 D42 D25 D6 D40 1 0.12439 0.12159 0.12028 -0.11696 -0.11297 RFO step: Lambda0=1.161617044D-04 Lambda=-2.09495166D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03022085 RMS(Int)= 0.00065931 Iteration 2 RMS(Cart)= 0.00074484 RMS(Int)= 0.00015544 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62867 -0.00734 0.00000 -0.01659 -0.01669 2.61198 R2 2.65985 -0.01604 0.00000 -0.01822 -0.01835 2.64150 R3 2.08182 -0.00082 0.00000 0.00021 0.00021 2.08203 R4 2.07316 0.00000 0.00000 0.00310 0.00310 2.07626 R5 3.98455 -0.00121 0.00000 0.01866 0.01860 4.00316 R6 2.07949 0.00063 0.00000 0.00092 0.00092 2.08040 R7 2.61311 0.00280 0.00000 -0.00046 -0.00049 2.61262 R8 2.07996 0.00047 0.00000 -0.00318 -0.00312 2.07684 R9 3.96844 0.00036 0.00000 0.03477 0.03491 4.00335 R10 2.07963 0.00061 0.00000 0.00073 0.00073 2.08036 R11 2.08165 -0.00014 0.00000 0.00036 0.00036 2.08201 R12 4.90262 -0.00206 0.00000 -0.03132 -0.03135 4.87127 R13 2.07831 0.00007 0.00000 0.00056 0.00056 2.07887 R14 2.07960 0.00006 0.00000 -0.00142 -0.00142 2.07818 R15 2.61585 0.00086 0.00000 -0.00043 -0.00031 2.61554 R16 2.07861 0.00061 0.00000 0.00028 0.00028 2.07889 R17 2.07767 0.00063 0.00000 0.00044 0.00044 2.07812 A1 2.11031 0.00028 0.00000 0.00320 0.00276 2.11307 A2 2.06303 0.00317 0.00000 0.02784 0.02805 2.09108 A3 2.09269 -0.00333 0.00000 -0.02805 -0.02798 2.06471 A4 2.11089 -0.00132 0.00000 -0.01433 -0.01406 2.09683 A5 1.69278 0.00439 0.00000 0.03793 0.03764 1.73043 A6 2.09507 0.00066 0.00000 0.01870 0.01870 2.11377 A7 1.79849 -0.00251 0.00000 -0.02293 -0.02257 1.77591 A8 2.00774 0.00010 0.00000 -0.00499 -0.00524 2.00250 A9 1.56628 -0.00052 0.00000 -0.01326 -0.01376 1.55252 A10 2.08716 0.00004 0.00000 0.00579 0.00584 2.09300 A11 1.72439 0.00159 0.00000 0.01102 0.01063 1.73502 A12 2.11711 -0.00054 0.00000 0.00093 0.00082 2.11793 A13 2.00212 0.00011 0.00000 -0.00145 -0.00148 2.00064 A14 1.53918 0.00087 0.00000 0.01259 0.01264 1.55183 A15 2.11679 -0.00047 0.00000 -0.00261 -0.00298 2.11381 A16 2.08578 -0.00288 0.00000 -0.02126 -0.02117 2.06461 A17 2.06389 0.00353 0.00000 0.02685 0.02697 2.09086 A18 1.60850 -0.00008 0.00000 -0.02969 -0.02978 1.57872 A19 1.57478 0.00153 0.00000 0.01062 0.01052 1.58530 A20 1.92298 -0.00218 0.00000 -0.00511 -0.00496 1.91801 A21 1.40840 -0.00019 0.00000 -0.02485 -0.02469 1.38372 A22 1.33099 0.00084 0.00000 -0.00125 -0.00120 1.32979 A23 2.34588 -0.00173 0.00000 0.00099 0.00084 2.34672 A24 2.01914 -0.00078 0.00000 -0.00677 -0.00682 2.01232 A25 2.08933 0.00102 0.00000 0.00502 0.00477 2.09410 A26 2.08092 0.00007 0.00000 0.01208 0.01204 2.09295 A27 1.92568 -0.00304 0.00000 -0.00756 -0.00779 1.91789 A28 1.56401 0.00218 0.00000 0.00984 0.00986 1.57387 A29 1.59938 0.00114 0.00000 -0.01085 -0.01080 1.58858 A30 2.10723 -0.00051 0.00000 -0.01109 -0.01105 2.09618 A31 2.09652 -0.00025 0.00000 -0.00312 -0.00322 2.09330 A32 1.99057 0.00083 0.00000 0.01985 0.01987 2.01045 D1 3.01282 0.00022 0.00000 -0.04966 -0.04972 2.96311 D2 1.09653 0.00073 0.00000 -0.04265 -0.04268 1.05385 D3 -0.53994 -0.00134 0.00000 -0.05248 -0.05261 -0.59255 D4 0.06939 -0.00008 0.00000 -0.06358 -0.06378 0.00561 D5 -1.84690 0.00043 0.00000 -0.05658 -0.05674 -1.90364 D6 2.79981 -0.00165 0.00000 -0.06641 -0.06667 2.73314 D7 -0.06793 0.00138 0.00000 0.05608 0.05595 -0.01198 D8 -3.01058 -0.00014 0.00000 0.03556 0.03583 -2.97475 D9 2.87216 0.00243 0.00000 0.07659 0.07606 2.94822 D10 -0.07049 0.00091 0.00000 0.05606 0.05593 -0.01455 D11 -0.92702 -0.00008 0.00000 0.01647 0.01644 -0.91058 D12 -3.07127 0.00023 0.00000 0.02603 0.02602 -3.04525 D13 1.22136 -0.00067 0.00000 0.00595 0.00599 1.22735 D14 -3.09244 0.00051 0.00000 0.02505 0.02515 -3.06729 D15 1.04649 0.00082 0.00000 0.03460 0.03473 1.08122 D16 -0.94406 -0.00008 0.00000 0.01453 0.01470 -0.92936 D17 1.17175 0.00080 0.00000 0.03602 0.03588 1.20763 D18 -0.97250 0.00111 0.00000 0.04558 0.04546 -0.92704 D19 -2.96306 0.00022 0.00000 0.02550 0.02544 -2.93762 D20 -2.96219 -0.00054 0.00000 0.01313 0.01310 -2.94909 D21 -0.01712 0.00026 0.00000 0.02813 0.02815 0.01103 D22 -1.01552 -0.00144 0.00000 -0.02256 -0.02251 -1.03802 D23 1.92955 -0.00064 0.00000 -0.00757 -0.00746 1.92209 D24 0.61201 0.00047 0.00000 -0.00066 -0.00072 0.61129 D25 -2.72611 0.00127 0.00000 0.01434 0.01433 -2.71178 D26 3.05219 -0.00037 0.00000 -0.01309 -0.01287 3.03932 D27 -1.21134 -0.00108 0.00000 -0.02007 -0.02001 -1.23135 D28 0.90828 -0.00084 0.00000 -0.00347 -0.00348 0.90480 D29 0.93325 -0.00005 0.00000 -0.01671 -0.01661 0.91664 D30 2.95291 -0.00076 0.00000 -0.02369 -0.02375 2.92916 D31 -1.21066 -0.00053 0.00000 -0.00709 -0.00722 -1.21788 D32 0.00399 -0.00079 0.00000 -0.00245 -0.00241 0.00157 D33 1.78833 -0.00037 0.00000 -0.00080 -0.00081 1.78751 D34 -1.81974 0.00000 0.00000 0.01828 0.01829 -1.80145 D35 0.04817 -0.00039 0.00000 0.00157 0.00162 0.04979 D36 1.83251 0.00003 0.00000 0.00322 0.00322 1.83573 D37 -1.77556 0.00040 0.00000 0.02230 0.02232 -1.75324 D38 -1.82563 0.00027 0.00000 0.03604 0.03612 -1.78951 D39 -0.04129 0.00068 0.00000 0.03769 0.03772 -0.00357 D40 2.63383 0.00106 0.00000 0.05677 0.05682 2.69065 D41 1.78685 -0.00026 0.00000 0.01348 0.01352 1.80037 D42 -2.71199 0.00016 0.00000 0.01513 0.01512 -2.69688 D43 -0.03687 0.00053 0.00000 0.03421 0.03422 -0.00265 Item Value Threshold Converged? Maximum Force 0.016043 0.000450 NO RMS Force 0.002233 0.000300 NO Maximum Displacement 0.169720 0.001800 NO RMS Displacement 0.030151 0.001200 NO Predicted change in Energy=-1.053733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229341 1.050196 1.266681 2 6 0 0.112161 0.790339 1.058521 3 6 0 -0.883727 3.434369 1.024314 4 6 0 -1.723049 2.357709 1.242838 5 1 0 -1.893541 0.247536 1.625082 6 1 0 -2.760808 2.530111 1.570235 7 1 0 -1.250551 4.457402 1.187647 8 1 0 0.514733 -0.214878 1.244631 9 6 0 0.436380 3.182396 2.661930 10 1 0 1.068595 4.002118 2.289691 11 1 0 -0.354117 3.481007 3.365740 12 6 0 0.923025 1.886808 2.679565 13 1 0 1.940338 1.674577 2.318658 14 1 0 0.520237 1.159015 3.398874 15 1 0 0.710502 1.405825 0.369209 16 1 0 -0.021127 3.359368 0.344435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382202 0.000000 3 C 2.421254 2.825572 0.000000 4 C 1.397822 2.420458 1.382539 0.000000 5 H 1.101761 2.153710 3.396551 2.151281 0.000000 6 H 2.151206 3.397442 2.153868 1.101751 2.442399 7 H 3.408188 3.914206 1.099015 2.152908 4.281093 8 H 2.154691 1.098710 3.914235 3.409674 2.481603 9 C 3.044277 2.897926 2.118480 2.712391 3.888058 10 H 3.878260 3.570164 2.394802 3.404888 4.828338 11 H 3.328800 3.574964 2.401029 2.764505 3.981841 12 C 2.707183 2.118378 2.898130 3.047564 3.425229 13 H 3.397553 2.389990 3.570369 3.878719 4.149232 14 H 2.760273 2.404100 3.575875 3.334320 3.131047 15 H 2.166775 1.100902 2.661902 2.755264 3.114464 16 H 2.764524 2.669756 1.100881 2.169559 3.850908 6 7 8 9 10 6 H 0.000000 7 H 2.478245 0.000000 8 H 4.286042 4.994965 0.000000 9 C 3.440826 2.577767 3.681895 0.000000 10 H 4.165183 2.607723 4.379723 1.100092 0.000000 11 H 3.149636 2.549712 4.348974 1.099728 1.858373 12 C 3.900652 3.682147 2.577367 1.384083 2.155860 13 H 4.836616 4.382359 2.599216 2.157139 2.485603 14 H 3.998635 4.347938 2.555069 2.155038 3.100680 15 H 3.841416 3.718561 1.852395 2.913404 3.249188 16 H 3.113857 1.851531 3.724612 2.368843 2.320483 11 12 13 14 15 11 H 0.000000 12 C 2.154855 0.000000 13 H 3.102272 1.100100 0.000000 14 H 2.481378 1.099693 1.857245 0.000000 15 H 3.797235 2.369442 2.320577 3.045650 0.000000 16 H 3.042033 2.917651 3.253217 3.803186 2.086199 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245865 0.710752 -0.289694 2 6 0 -0.371076 1.415528 0.515612 3 6 0 -0.396246 -1.409931 0.512382 4 6 0 -1.262981 -0.686961 -0.286052 5 1 0 -1.818161 1.238090 -1.069609 6 1 0 -1.859363 -1.203916 -1.054779 7 1 0 -0.297076 -2.495311 0.371144 8 1 0 -0.250134 2.499420 0.382524 9 6 0 1.449144 -0.704579 -0.252454 10 1 0 1.993761 -1.259076 0.526088 11 1 0 1.286895 -1.251599 -1.192584 12 6 0 1.460879 0.679455 -0.252286 13 1 0 2.011395 1.226464 0.527415 14 1 0 1.310463 1.229667 -1.192481 15 1 0 -0.082947 1.038413 1.508966 16 1 0 -0.097963 -1.047732 1.508262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766017 3.8591648 2.4569032 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2075792568 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111673639352 A.U. after 14 cycles Convg = 0.4555D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021420 0.000632057 -0.000032997 2 6 -0.000059801 0.000272279 0.000428604 3 6 -0.000195545 0.000014099 0.000109004 4 6 0.000603407 -0.000443266 0.000329048 5 1 0.000078277 -0.000246327 -0.000502334 6 1 0.000085542 0.000304817 0.000064148 7 1 0.000016593 -0.000023804 0.000079366 8 1 -0.000060735 0.000015813 0.000254423 9 6 -0.000029063 -0.000837072 -0.000201165 10 1 -0.000095881 -0.000022303 -0.000181947 11 1 0.000101603 0.000045188 0.000020560 12 6 -0.000406970 0.000475441 -0.000197410 13 1 0.000059082 0.000223741 -0.000038467 14 1 -0.000078804 -0.000015395 -0.000073182 15 1 0.000042305 -0.000250935 -0.000160652 16 1 -0.000081431 -0.000144333 0.000103000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000837072 RMS 0.000262386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000836289 RMS 0.000154646 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 18 19 21 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09879 0.00058 0.00654 0.01143 0.01314 Eigenvalues --- 0.01563 0.01647 0.02365 0.02657 0.02974 Eigenvalues --- 0.03157 0.03640 0.03763 0.04044 0.04437 Eigenvalues --- 0.04871 0.05030 0.05718 0.06582 0.06774 Eigenvalues --- 0.07101 0.07825 0.08751 0.09094 0.09441 Eigenvalues --- 0.11557 0.14545 0.19185 0.30658 0.31074 Eigenvalues --- 0.31185 0.31992 0.32358 0.34132 0.35513 Eigenvalues --- 0.37818 0.38961 0.40284 0.41376 0.44326 Eigenvalues --- 0.57395 0.66178 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.65631 -0.52252 -0.20780 -0.16709 0.13977 R7 D6 D25 D40 D42 1 0.12430 -0.12000 0.11817 -0.11696 0.11680 RFO step: Lambda0=1.407657702D-06 Lambda=-7.29125292D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01015212 RMS(Int)= 0.00007876 Iteration 2 RMS(Cart)= 0.00008993 RMS(Int)= 0.00001863 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61198 -0.00028 0.00000 0.00107 0.00105 2.61304 R2 2.64150 -0.00035 0.00000 0.00080 0.00080 2.64230 R3 2.08203 -0.00003 0.00000 0.00025 0.00025 2.08228 R4 2.07626 0.00001 0.00000 0.00076 0.00076 2.07702 R5 4.00316 -0.00038 0.00000 -0.00101 -0.00101 4.00215 R6 2.08040 -0.00002 0.00000 -0.00021 -0.00021 2.08019 R7 2.61262 -0.00043 0.00000 -0.00206 -0.00206 2.61056 R8 2.07684 0.00002 0.00000 -0.00070 -0.00070 2.07613 R9 4.00335 -0.00032 0.00000 0.00404 0.00402 4.00737 R10 2.08036 -0.00012 0.00000 -0.00042 -0.00042 2.07994 R11 2.08201 -0.00001 0.00000 0.00040 0.00040 2.08241 R12 4.87127 -0.00010 0.00000 -0.00567 -0.00566 4.86561 R13 2.07887 -0.00001 0.00000 0.00051 0.00051 2.07939 R14 2.07818 -0.00005 0.00000 -0.00039 -0.00039 2.07780 R15 2.61554 -0.00084 0.00000 -0.00436 -0.00435 2.61118 R16 2.07889 0.00002 0.00000 0.00052 0.00052 2.07941 R17 2.07812 -0.00001 0.00000 -0.00009 -0.00009 2.07803 A1 2.11307 0.00001 0.00000 0.00280 0.00271 2.11579 A2 2.09108 -0.00025 0.00000 -0.00861 -0.00858 2.08250 A3 2.06471 0.00025 0.00000 0.00652 0.00657 2.07128 A4 2.09683 -0.00002 0.00000 -0.00470 -0.00468 2.09215 A5 1.73043 -0.00003 0.00000 0.00465 0.00459 1.73502 A6 2.11377 0.00003 0.00000 0.00400 0.00399 2.11776 A7 1.77591 0.00001 0.00000 -0.00113 -0.00111 1.77481 A8 2.00250 -0.00001 0.00000 -0.00003 -0.00003 2.00247 A9 1.55252 0.00003 0.00000 -0.00136 -0.00135 1.55117 A10 2.09300 0.00002 0.00000 0.00307 0.00308 2.09608 A11 1.73502 -0.00011 0.00000 -0.00409 -0.00411 1.73091 A12 2.11793 -0.00009 0.00000 -0.00329 -0.00331 2.11463 A13 2.00064 0.00007 0.00000 0.00354 0.00352 2.00417 A14 1.55183 0.00001 0.00000 0.00101 0.00100 1.55283 A15 2.11381 0.00008 0.00000 0.00147 0.00140 2.11521 A16 2.06461 0.00027 0.00000 0.00639 0.00642 2.07103 A17 2.09086 -0.00034 0.00000 -0.00792 -0.00789 2.08297 A18 1.57872 -0.00010 0.00000 -0.00947 -0.00947 1.56925 A19 1.58530 -0.00002 0.00000 0.00003 0.00002 1.58532 A20 1.91801 0.00011 0.00000 0.00272 0.00271 1.92072 A21 1.38372 -0.00007 0.00000 -0.00649 -0.00648 1.37724 A22 1.32979 -0.00004 0.00000 -0.00365 -0.00365 1.32614 A23 2.34672 0.00011 0.00000 0.00340 0.00338 2.35010 A24 2.01232 0.00000 0.00000 -0.00200 -0.00202 2.01030 A25 2.09410 -0.00001 0.00000 0.00068 0.00069 2.09479 A26 2.09295 0.00001 0.00000 0.00386 0.00385 2.09680 A27 1.91789 0.00004 0.00000 0.00069 0.00068 1.91858 A28 1.57387 0.00000 0.00000 0.00137 0.00138 1.57524 A29 1.58858 0.00000 0.00000 -0.00364 -0.00363 1.58495 A30 2.09618 -0.00006 0.00000 -0.00391 -0.00389 2.09229 A31 2.09330 -0.00004 0.00000 0.00128 0.00126 2.09456 A32 2.01045 0.00009 0.00000 0.00355 0.00355 2.01399 D1 2.96311 -0.00016 0.00000 -0.01860 -0.01861 2.94449 D2 1.05385 -0.00015 0.00000 -0.01858 -0.01858 1.03527 D3 -0.59255 -0.00018 0.00000 -0.02067 -0.02067 -0.61323 D4 0.00561 -0.00021 0.00000 -0.02381 -0.02380 -0.01819 D5 -1.90364 -0.00020 0.00000 -0.02379 -0.02377 -1.92741 D6 2.73314 -0.00022 0.00000 -0.02588 -0.02586 2.70728 D7 -0.01198 0.00016 0.00000 0.02650 0.02651 0.01453 D8 -2.97475 0.00013 0.00000 0.02772 0.02773 -2.94702 D9 2.94822 0.00016 0.00000 0.03009 0.03011 2.97833 D10 -0.01455 0.00013 0.00000 0.03130 0.03133 0.01678 D11 -0.91058 0.00005 0.00000 0.00234 0.00237 -0.90821 D12 -3.04525 0.00011 0.00000 0.00584 0.00586 -3.03940 D13 1.22735 0.00002 0.00000 0.00231 0.00233 1.22968 D14 -3.06729 0.00008 0.00000 0.00611 0.00613 -3.06116 D15 1.08122 0.00013 0.00000 0.00961 0.00961 1.09084 D16 -0.92936 0.00004 0.00000 0.00608 0.00608 -0.92328 D17 1.20763 0.00008 0.00000 0.00653 0.00654 1.21417 D18 -0.92704 0.00014 0.00000 0.01002 0.01002 -0.91702 D19 -2.93762 0.00005 0.00000 0.00649 0.00649 -2.93113 D20 -2.94909 -0.00008 0.00000 -0.00354 -0.00352 -2.95261 D21 0.01103 0.00001 0.00000 -0.00331 -0.00330 0.00773 D22 -1.03802 -0.00001 0.00000 -0.01159 -0.01157 -1.04960 D23 1.92209 0.00007 0.00000 -0.01136 -0.01135 1.91075 D24 0.61129 -0.00009 0.00000 -0.01364 -0.01364 0.59765 D25 -2.71178 0.00000 0.00000 -0.01341 -0.01341 -2.72519 D26 3.03932 -0.00007 0.00000 -0.00712 -0.00713 3.03219 D27 -1.23135 -0.00007 0.00000 -0.00931 -0.00932 -1.24067 D28 0.90480 -0.00005 0.00000 -0.00441 -0.00443 0.90036 D29 0.91664 0.00003 0.00000 -0.00363 -0.00363 0.91302 D30 2.92916 0.00003 0.00000 -0.00582 -0.00581 2.92335 D31 -1.21788 0.00006 0.00000 -0.00092 -0.00093 -1.21881 D32 0.00157 0.00002 0.00000 0.00518 0.00518 0.00675 D33 1.78751 0.00002 0.00000 0.00543 0.00543 1.79295 D34 -1.80145 0.00002 0.00000 0.00865 0.00866 -1.79279 D35 0.04979 0.00004 0.00000 0.00798 0.00798 0.05777 D36 1.83573 0.00004 0.00000 0.00824 0.00824 1.84396 D37 -1.75324 0.00004 0.00000 0.01146 0.01146 -1.74177 D38 -1.78951 0.00008 0.00000 0.01492 0.01492 -1.77459 D39 -0.00357 0.00008 0.00000 0.01518 0.01518 0.01161 D40 2.69065 0.00008 0.00000 0.01840 0.01840 2.70905 D41 1.80037 0.00007 0.00000 0.00900 0.00900 1.80937 D42 -2.69688 0.00007 0.00000 0.00926 0.00926 -2.68762 D43 -0.00265 0.00007 0.00000 0.01248 0.01248 0.00983 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.060623 0.001800 NO RMS Displacement 0.010148 0.001200 NO Predicted change in Energy=-3.612987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229300 1.050027 1.258323 2 6 0 0.114274 0.789183 1.061355 3 6 0 -0.888114 3.436105 1.024820 4 6 0 -1.722749 2.358269 1.248562 5 1 0 -1.893392 0.236918 1.593002 6 1 0 -2.754854 2.536429 1.591118 7 1 0 -1.251427 4.458875 1.194993 8 1 0 0.510725 -0.217363 1.255610 9 6 0 0.437535 3.182439 2.660450 10 1 0 1.066319 3.999191 2.275289 11 1 0 -0.348193 3.489581 3.365607 12 6 0 0.921546 1.888377 2.681650 13 1 0 1.940384 1.678231 2.322995 14 1 0 0.514488 1.160610 3.398506 15 1 0 0.721000 1.398420 0.374002 16 1 0 -0.028533 3.358608 0.341768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382760 0.000000 3 C 2.421631 2.830603 0.000000 4 C 1.398243 2.423165 1.381450 0.000000 5 H 1.101895 2.149038 3.401206 2.155896 0.000000 6 H 2.155796 3.400796 2.148215 1.101965 2.455579 7 H 3.409508 3.917862 1.098642 2.153500 4.288992 8 H 2.152666 1.099110 3.918908 3.409154 2.469814 9 C 3.048192 2.896425 2.120607 2.709153 3.904966 10 H 3.873197 3.561486 2.387583 3.394951 4.835297 11 H 3.341917 3.579889 2.402843 2.766071 4.013674 12 C 2.711978 2.117846 2.900933 3.044148 3.440399 13 H 3.402214 2.390988 3.574322 3.877551 4.160301 14 H 2.762861 2.400084 3.574850 3.325940 3.148164 15 H 2.169578 1.100791 2.676747 2.767322 3.109677 16 H 2.758887 2.672105 1.100657 2.166406 3.845546 6 7 8 9 10 6 H 0.000000 7 H 2.472450 0.000000 8 H 4.284850 4.997605 0.000000 9 C 3.428140 2.574771 3.679346 0.000000 10 H 4.148389 2.598134 4.373529 1.100364 0.000000 11 H 3.138363 2.543016 4.351007 1.099523 1.857240 12 C 3.889106 3.679595 2.576142 1.381779 2.154442 13 H 4.828810 4.380871 2.603173 2.152922 2.480548 14 H 3.980970 4.341944 2.547710 2.153705 3.102205 15 H 3.854607 3.732410 1.852620 2.913918 3.240085 16 H 3.109610 1.853119 3.730077 2.371611 2.312478 11 12 13 14 15 11 H 0.000000 12 C 2.154968 0.000000 13 H 3.099292 1.100375 0.000000 14 H 2.483829 1.099648 1.859526 0.000000 15 H 3.803397 2.367597 2.315980 3.040859 0.000000 16 H 3.043507 2.922203 3.259687 3.803907 2.098851 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.257682 0.697544 -0.283761 2 6 0 -0.383259 1.414505 0.512089 3 6 0 -0.384083 -1.416097 0.512255 4 6 0 -1.252099 -0.700675 -0.289696 5 1 0 -1.851107 1.227166 -1.046336 6 1 0 -1.828505 -1.228224 -1.066725 7 1 0 -0.267090 -2.499004 0.368584 8 1 0 -0.274618 2.498596 0.367217 9 6 0 1.456724 -0.688916 -0.249067 10 1 0 1.996476 -1.235082 0.539077 11 1 0 1.307559 -1.245283 -1.185634 12 6 0 1.454140 0.692847 -0.255015 13 1 0 2.001716 1.245410 0.523227 14 1 0 1.293470 1.238484 -1.196126 15 1 0 -0.085644 1.050759 1.507506 16 1 0 -0.094704 -1.048072 1.508378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3727959 3.8612050 2.4540355 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1986635345 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111680477870 A.U. after 12 cycles Convg = 0.4104D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000684800 0.000332318 0.000121070 2 6 -0.000967376 0.000246651 -0.000399290 3 6 0.000336364 -0.000279308 0.000030474 4 6 0.000118502 -0.000644381 -0.000039394 5 1 -0.000346268 0.000510105 0.000282075 6 1 -0.000116028 -0.000696110 -0.000266845 7 1 -0.000093540 0.000078314 -0.000078126 8 1 0.000008914 0.000093991 -0.000105183 9 6 -0.000078652 0.001300053 -0.000011077 10 1 0.000190273 -0.000027898 0.000208521 11 1 -0.000187636 -0.000143746 -0.000036258 12 6 0.000383165 -0.000740332 0.000113660 13 1 -0.000123272 -0.000264600 -0.000035987 14 1 0.000208894 -0.000006368 0.000133396 15 1 -0.000095706 0.000099007 0.000136161 16 1 0.000077566 0.000142304 -0.000053197 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300053 RMS 0.000359380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001278079 RMS 0.000262163 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 18 19 21 22 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09873 -0.00019 0.00919 0.01126 0.01346 Eigenvalues --- 0.01598 0.01681 0.02415 0.02687 0.02979 Eigenvalues --- 0.03156 0.03634 0.03749 0.04024 0.04555 Eigenvalues --- 0.04893 0.05080 0.05727 0.06594 0.06761 Eigenvalues --- 0.07088 0.07830 0.08956 0.09390 0.09515 Eigenvalues --- 0.11553 0.14541 0.19208 0.30804 0.31076 Eigenvalues --- 0.31185 0.31997 0.32368 0.34137 0.35536 Eigenvalues --- 0.37826 0.38963 0.40675 0.41456 0.44726 Eigenvalues --- 0.58229 0.66948 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.66062 -0.51654 -0.20816 -0.16859 0.14228 R7 D40 D42 D6 R1 1 0.12480 -0.11810 0.11614 -0.11534 0.11492 RFO step: Lambda0=9.631074410D-11 Lambda=-2.06924800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06894812 RMS(Int)= 0.00447073 Iteration 2 RMS(Cart)= 0.00461681 RMS(Int)= 0.00116036 Iteration 3 RMS(Cart)= 0.00001835 RMS(Int)= 0.00116019 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00116019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 -0.00077 0.00000 -0.01032 -0.00974 2.60330 R2 2.64230 -0.00128 0.00000 -0.00776 -0.00670 2.63560 R3 2.08228 -0.00008 0.00000 -0.00034 -0.00034 2.08194 R4 2.07702 -0.00010 0.00000 0.00035 0.00035 2.07737 R5 4.00215 0.00024 0.00000 -0.00050 -0.00040 4.00175 R6 2.08019 -0.00008 0.00000 -0.00008 -0.00008 2.08011 R7 2.61056 0.00033 0.00000 -0.00021 0.00030 2.61086 R8 2.07613 0.00014 0.00000 0.00134 0.00218 2.07831 R9 4.00737 0.00010 0.00000 0.01527 0.01327 4.02063 R10 2.07994 0.00008 0.00000 -0.00122 -0.00122 2.07872 R11 2.08241 -0.00009 0.00000 -0.00022 -0.00022 2.08219 R12 4.86561 0.00003 0.00000 0.03220 0.03279 4.89841 R13 2.07939 0.00002 0.00000 0.00006 0.00006 2.07945 R14 2.07780 0.00007 0.00000 -0.00078 -0.00078 2.07702 R15 2.61118 0.00094 0.00000 -0.00670 -0.00773 2.60345 R16 2.07941 -0.00005 0.00000 0.00036 0.00036 2.07977 R17 2.07803 0.00001 0.00000 -0.00157 -0.00157 2.07647 A1 2.11579 0.00013 0.00000 0.00363 0.00344 2.11922 A2 2.08250 0.00058 0.00000 0.01204 0.01209 2.09459 A3 2.07128 -0.00069 0.00000 -0.01427 -0.01427 2.05701 A4 2.09215 -0.00001 0.00000 -0.00368 -0.00336 2.08880 A5 1.73502 0.00027 0.00000 0.02622 0.02441 1.75943 A6 2.11776 -0.00005 0.00000 -0.00175 -0.00176 2.11599 A7 1.77481 -0.00021 0.00000 -0.00165 -0.00049 1.77432 A8 2.00247 0.00003 0.00000 0.00154 0.00139 2.00386 A9 1.55117 -0.00004 0.00000 -0.01640 -0.01622 1.53496 A10 2.09608 -0.00003 0.00000 0.00170 0.00263 2.09871 A11 1.73091 0.00020 0.00000 -0.02451 -0.02688 1.70403 A12 2.11463 0.00001 0.00000 -0.00005 -0.00037 2.11426 A13 2.00417 -0.00001 0.00000 0.00770 0.00720 2.01137 A14 1.55283 -0.00006 0.00000 -0.00864 -0.00865 1.54418 A15 2.11521 0.00003 0.00000 0.00001 -0.00026 2.11495 A16 2.07103 -0.00069 0.00000 -0.00599 -0.00606 2.06497 A17 2.08297 0.00068 0.00000 0.00692 0.00712 2.09009 A18 1.56925 0.00015 0.00000 -0.03569 -0.03522 1.53403 A19 1.58532 0.00014 0.00000 0.01181 0.01218 1.59750 A20 1.92072 -0.00031 0.00000 -0.00330 -0.00513 1.91560 A21 1.37724 0.00014 0.00000 -0.07255 -0.07134 1.30590 A22 1.32614 0.00011 0.00000 0.05093 0.05230 1.37844 A23 2.35010 -0.00028 0.00000 -0.00116 -0.00709 2.34301 A24 2.01030 0.00005 0.00000 0.00249 0.00208 2.01239 A25 2.09479 0.00009 0.00000 0.00252 0.00244 2.09724 A26 2.09680 -0.00011 0.00000 0.00635 0.00678 2.10358 A27 1.91858 -0.00028 0.00000 0.00304 -0.00263 1.91594 A28 1.57524 0.00009 0.00000 0.00462 0.00682 1.58206 A29 1.58495 0.00010 0.00000 -0.00988 -0.00715 1.57780 A30 2.09229 0.00013 0.00000 -0.01099 -0.01049 2.08180 A31 2.09456 0.00004 0.00000 0.01351 0.01376 2.10832 A32 2.01399 -0.00014 0.00000 -0.00187 -0.00216 2.01184 D1 2.94449 0.00018 0.00000 0.00341 0.00258 2.94707 D2 1.03527 0.00025 0.00000 -0.01069 -0.01191 1.02336 D3 -0.61323 0.00013 0.00000 -0.00715 -0.00740 -0.62062 D4 -0.01819 0.00010 0.00000 -0.00425 -0.00440 -0.02259 D5 -1.92741 0.00017 0.00000 -0.01835 -0.01889 -1.94630 D6 2.70728 0.00005 0.00000 -0.01481 -0.01437 2.69291 D7 0.01453 -0.00020 0.00000 -0.01718 -0.01689 -0.00236 D8 -2.94702 -0.00038 0.00000 -0.02383 -0.02276 -2.96979 D9 2.97833 0.00001 0.00000 -0.00695 -0.00746 2.97087 D10 0.01678 -0.00017 0.00000 -0.01360 -0.01334 0.00344 D11 -0.90821 0.00002 0.00000 0.12943 0.12976 -0.77844 D12 -3.03940 -0.00010 0.00000 0.13870 0.13886 -2.90053 D13 1.22968 0.00004 0.00000 0.14060 0.14101 1.37069 D14 -3.06116 0.00000 0.00000 0.12458 0.12463 -2.93653 D15 1.09084 -0.00012 0.00000 0.13385 0.13373 1.22457 D16 -0.92328 0.00002 0.00000 0.13575 0.13588 -0.78739 D17 1.21417 -0.00002 0.00000 0.12672 0.12672 1.34090 D18 -0.91702 -0.00013 0.00000 0.13599 0.13583 -0.78119 D19 -2.93113 0.00000 0.00000 0.13790 0.13798 -2.79315 D20 -2.95261 -0.00006 0.00000 -0.00597 -0.00441 -2.95702 D21 0.00773 -0.00001 0.00000 -0.00058 0.00020 0.00793 D22 -1.04960 -0.00004 0.00000 -0.00902 -0.00729 -1.05689 D23 1.91075 0.00000 0.00000 -0.00364 -0.00268 1.90807 D24 0.59765 0.00001 0.00000 -0.03445 -0.03413 0.56353 D25 -2.72519 0.00006 0.00000 -0.02907 -0.02952 -2.75471 D26 3.03219 -0.00007 0.00000 0.11172 0.11211 -3.13889 D27 -1.24067 -0.00002 0.00000 0.11373 0.11357 -1.12710 D28 0.90036 -0.00015 0.00000 0.12507 0.12508 1.02544 D29 0.91302 -0.00008 0.00000 0.11521 0.11557 1.02859 D30 2.92335 -0.00003 0.00000 0.11722 0.11703 3.04038 D31 -1.21881 -0.00017 0.00000 0.12856 0.12854 -1.09027 D32 0.00675 -0.00010 0.00000 -0.15189 -0.15167 -0.14492 D33 1.79295 -0.00010 0.00000 -0.14951 -0.15006 1.64289 D34 -1.79279 -0.00006 0.00000 -0.14833 -0.14779 -1.94058 D35 0.05777 -0.00002 0.00000 -0.22375 -0.22316 -0.16539 D36 1.84396 -0.00003 0.00000 -0.22138 -0.22155 1.62242 D37 -1.74177 0.00002 0.00000 -0.22020 -0.21928 -1.96105 D38 -1.77459 -0.00012 0.00000 -0.10606 -0.10541 -1.88000 D39 0.01161 -0.00013 0.00000 -0.10369 -0.10380 -0.09219 D40 2.70905 -0.00008 0.00000 -0.10251 -0.10152 2.60753 D41 1.80937 -0.00019 0.00000 -0.13595 -0.13627 1.67310 D42 -2.68762 -0.00019 0.00000 -0.13358 -0.13466 -2.82228 D43 0.00983 -0.00015 0.00000 -0.13240 -0.13239 -0.12256 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.305824 0.001800 NO RMS Displacement 0.070367 0.001200 NO Predicted change in Energy=-1.196330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244133 1.066384 1.274833 2 6 0 0.089510 0.775333 1.089140 3 6 0 -0.858727 3.438385 1.002399 4 6 0 -1.714937 2.378494 1.231269 5 1 0 -1.936178 0.282368 1.621484 6 1 0 -2.752574 2.572177 1.547287 7 1 0 -1.207220 4.472160 1.141735 8 1 0 0.461771 -0.235411 1.308847 9 6 0 0.397231 3.158081 2.696741 10 1 0 0.972150 4.035733 2.364974 11 1 0 -0.432836 3.372834 3.384426 12 6 0 0.963663 1.902950 2.653979 13 1 0 1.960381 1.777282 2.204525 14 1 0 0.676323 1.130952 3.381204 15 1 0 0.706524 1.351430 0.382706 16 1 0 0.028762 3.324747 0.362501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377606 0.000000 3 C 2.418501 2.828167 0.000000 4 C 1.394699 2.417924 1.381610 0.000000 5 H 1.101714 2.151701 3.391845 2.143586 0.000000 6 H 2.148729 3.393522 2.152644 1.101849 2.432126 7 H 3.408575 3.918010 1.099796 2.156207 4.279707 8 H 2.146145 1.099296 3.915917 3.402437 2.473054 9 C 3.015144 2.890772 2.127628 2.686376 3.856255 10 H 3.862298 3.610680 2.359141 3.354424 4.806131 11 H 3.229287 3.505452 2.420688 2.696030 3.862510 12 C 2.734273 2.117636 2.899376 3.070039 3.478708 13 H 3.411541 2.397528 3.485935 3.849239 4.214009 14 H 2.851161 2.392566 3.652307 3.449160 3.262188 15 H 2.163841 1.100746 2.681309 2.763765 3.108269 16 H 2.748238 2.651642 1.100009 2.165788 3.834331 6 7 8 9 10 6 H 0.000000 7 H 2.482443 0.000000 8 H 4.274508 4.997467 0.000000 9 C 3.403792 2.592125 3.666906 0.000000 10 H 4.084626 2.537013 4.429284 1.100397 0.000000 11 H 3.065503 2.614928 4.257673 1.099109 1.858145 12 C 3.934850 3.687879 2.575628 1.377689 2.152291 13 H 4.824496 4.292503 2.664395 2.142969 2.470414 14 H 4.147013 4.441466 2.491514 2.157692 3.091600 15 H 3.848615 3.738649 1.853565 2.952018 3.347451 16 H 3.115431 1.857798 3.709150 2.369014 2.324948 11 12 13 14 15 11 H 0.000000 12 C 2.155069 0.000000 13 H 3.108929 1.100567 0.000000 14 H 2.501256 1.098819 1.857719 0.000000 15 H 3.794014 2.351377 2.252228 3.006745 0.000000 16 H 3.057355 2.854193 3.085264 3.787432 2.086564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.182134 0.803311 -0.297088 2 6 0 -0.249469 1.449695 0.484015 3 6 0 -0.513034 -1.365650 0.537814 4 6 0 -1.315384 -0.584776 -0.271702 5 1 0 -1.729173 1.358848 -1.075484 6 1 0 -1.956460 -1.062209 -1.030089 7 1 0 -0.507030 -2.459355 0.422379 8 1 0 -0.039705 2.514989 0.311970 9 6 0 1.360708 -0.816855 -0.307594 10 1 0 1.839384 -1.494616 0.415167 11 1 0 1.092334 -1.271675 -1.271521 12 6 0 1.538265 0.545243 -0.201812 13 1 0 2.088954 0.950893 0.660416 14 1 0 1.528318 1.184968 -1.095151 15 1 0 0.000542 1.086682 1.492657 16 1 0 -0.150873 -0.994326 1.507855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3893963 3.8609862 2.4596732 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2998215713 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112189345278 A.U. after 14 cycles Convg = 0.5891D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002316119 -0.003543220 0.000762675 2 6 0.002062876 -0.003355922 -0.002697476 3 6 -0.003047036 -0.001339721 0.000157666 4 6 -0.000926376 0.006538044 -0.001408662 5 1 0.000442959 -0.000838319 0.000639003 6 1 -0.000100568 0.000339638 -0.000135685 7 1 0.000379538 -0.000983147 -0.000258901 8 1 0.000579005 0.000117931 -0.000130240 9 6 -0.000034923 0.004021745 0.001180644 10 1 0.000152898 0.000191186 0.000022180 11 1 0.000681075 -0.000007245 0.001108510 12 6 0.002424347 -0.001067540 0.001023545 13 1 0.000956295 -0.000530676 0.001177759 14 1 -0.001406002 -0.000397051 -0.000578672 15 1 0.000214292 0.000054684 -0.000140608 16 1 -0.000062260 0.000799614 -0.000721738 ------------------------------------------------------------------- Cartesian Forces: Max 0.006538044 RMS 0.001674907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005955421 RMS 0.001020994 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 20 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10048 0.00132 0.00919 0.01052 0.01352 Eigenvalues --- 0.01609 0.01851 0.02390 0.02695 0.02957 Eigenvalues --- 0.03178 0.03647 0.03743 0.04060 0.04568 Eigenvalues --- 0.04874 0.05105 0.05732 0.06562 0.06709 Eigenvalues --- 0.07087 0.07763 0.08886 0.09378 0.09501 Eigenvalues --- 0.11569 0.14523 0.19136 0.30785 0.31076 Eigenvalues --- 0.31185 0.31995 0.32367 0.34140 0.35542 Eigenvalues --- 0.37950 0.38963 0.40630 0.41448 0.44810 Eigenvalues --- 0.58393 0.67044 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 0.65263 0.52201 0.21826 0.16964 -0.14064 D42 R7 R1 D25 D40 1 -0.12530 -0.12231 -0.12053 -0.11448 0.11384 RFO step: Lambda0=1.076167648D-04 Lambda=-9.11662252D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03947532 RMS(Int)= 0.00103819 Iteration 2 RMS(Cart)= 0.00120181 RMS(Int)= 0.00034987 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00034987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60330 0.00378 0.00000 0.00815 0.00827 2.61157 R2 2.63560 0.00596 0.00000 0.00520 0.00546 2.64106 R3 2.08194 0.00052 0.00000 0.00015 0.00015 2.08209 R4 2.07737 0.00006 0.00000 -0.00068 -0.00068 2.07669 R5 4.00175 0.00281 0.00000 0.00931 0.00932 4.01108 R6 2.08011 0.00024 0.00000 -0.00005 -0.00005 2.08006 R7 2.61086 -0.00141 0.00000 -0.00016 -0.00001 2.61085 R8 2.07831 -0.00107 0.00000 -0.00194 -0.00173 2.07658 R9 4.02063 0.00231 0.00000 -0.02070 -0.02126 3.99938 R10 2.07872 0.00029 0.00000 0.00174 0.00174 2.08045 R11 2.08219 0.00012 0.00000 -0.00030 -0.00030 2.08189 R12 4.89841 0.00028 0.00000 -0.03384 -0.03363 4.86477 R13 2.07945 0.00023 0.00000 -0.00007 -0.00007 2.07938 R14 2.07702 0.00018 0.00000 0.00099 0.00099 2.07801 R15 2.60345 0.00405 0.00000 0.01305 0.01279 2.61625 R16 2.07977 0.00045 0.00000 -0.00073 -0.00073 2.07904 R17 2.07647 0.00026 0.00000 0.00133 0.00133 2.07780 A1 2.11922 -0.00019 0.00000 -0.00393 -0.00392 2.11531 A2 2.09459 -0.00078 0.00000 -0.00793 -0.00794 2.08665 A3 2.05701 0.00092 0.00000 0.01126 0.01122 2.06822 A4 2.08880 0.00038 0.00000 0.00367 0.00366 2.09246 A5 1.75943 -0.00093 0.00000 -0.01789 -0.01850 1.74092 A6 2.11599 0.00007 0.00000 0.00056 0.00063 2.11662 A7 1.77432 0.00027 0.00000 -0.00298 -0.00255 1.77177 A8 2.00386 -0.00028 0.00000 -0.00036 -0.00040 2.00347 A9 1.53496 0.00024 0.00000 0.01241 0.01245 1.54740 A10 2.09871 0.00031 0.00000 -0.00382 -0.00358 2.09513 A11 1.70403 0.00053 0.00000 0.02457 0.02394 1.72797 A12 2.11426 0.00034 0.00000 0.00170 0.00138 2.11564 A13 2.01137 -0.00069 0.00000 -0.00862 -0.00888 2.00249 A14 1.54418 0.00025 0.00000 0.01255 0.01241 1.55658 A15 2.11495 0.00025 0.00000 -0.00216 -0.00214 2.11281 A16 2.06497 0.00021 0.00000 0.00475 0.00468 2.06965 A17 2.09009 -0.00051 0.00000 -0.00281 -0.00280 2.08729 A18 1.53403 0.00051 0.00000 0.03288 0.03304 1.56707 A19 1.59750 0.00022 0.00000 0.00430 0.00444 1.60194 A20 1.91560 -0.00034 0.00000 -0.00298 -0.00353 1.91206 A21 1.30590 0.00033 0.00000 0.04870 0.04904 1.35494 A22 1.37844 0.00053 0.00000 -0.01695 -0.01658 1.36186 A23 2.34301 -0.00054 0.00000 0.00180 0.00012 2.34312 A24 2.01239 -0.00004 0.00000 0.00165 0.00124 2.01363 A25 2.09724 0.00007 0.00000 -0.00287 -0.00306 2.09417 A26 2.10358 -0.00017 0.00000 -0.01145 -0.01135 2.09223 A27 1.91594 0.00079 0.00000 0.00800 0.00630 1.92225 A28 1.58206 -0.00031 0.00000 -0.00192 -0.00131 1.58075 A29 1.57780 -0.00049 0.00000 -0.00430 -0.00350 1.57429 A30 2.08180 0.00044 0.00000 0.01006 0.01015 2.09195 A31 2.10832 -0.00040 0.00000 -0.01191 -0.01176 2.09656 A32 2.01184 -0.00006 0.00000 0.00099 0.00090 2.01274 D1 2.94707 -0.00039 0.00000 -0.00043 -0.00076 2.94631 D2 1.02336 -0.00025 0.00000 0.01382 0.01336 1.03672 D3 -0.62062 0.00002 0.00000 0.01001 0.00990 -0.61072 D4 -0.02259 -0.00018 0.00000 0.00258 0.00251 -0.02008 D5 -1.94630 -0.00004 0.00000 0.01683 0.01662 -1.92968 D6 2.69291 0.00024 0.00000 0.01302 0.01316 2.70607 D7 -0.00236 -0.00033 0.00000 -0.00636 -0.00626 -0.00862 D8 -2.96979 0.00008 0.00000 -0.00467 -0.00431 -2.97410 D9 2.97087 -0.00070 0.00000 -0.01109 -0.01129 2.95957 D10 0.00344 -0.00030 0.00000 -0.00941 -0.00934 -0.00591 D11 -0.77844 0.00025 0.00000 -0.07385 -0.07381 -0.85226 D12 -2.90053 -0.00028 0.00000 -0.08585 -0.08582 -2.98635 D13 1.37069 -0.00020 0.00000 -0.08675 -0.08665 1.28404 D14 -2.93653 0.00009 0.00000 -0.07003 -0.07009 -3.00662 D15 1.22457 -0.00044 0.00000 -0.08203 -0.08209 1.14248 D16 -0.78739 -0.00037 0.00000 -0.08293 -0.08293 -0.87032 D17 1.34090 0.00031 0.00000 -0.07211 -0.07216 1.26873 D18 -0.78119 -0.00022 0.00000 -0.08411 -0.08417 -0.86536 D19 -2.79315 -0.00015 0.00000 -0.08501 -0.08501 -2.87816 D20 -2.95702 0.00040 0.00000 0.00025 0.00076 -2.95627 D21 0.00793 0.00007 0.00000 -0.00071 -0.00048 0.00746 D22 -1.05689 0.00000 0.00000 0.00520 0.00577 -1.05111 D23 1.90807 -0.00034 0.00000 0.00423 0.00454 1.91261 D24 0.56353 0.00067 0.00000 0.03531 0.03546 0.59898 D25 -2.75471 0.00033 0.00000 0.03435 0.03423 -2.72048 D26 -3.13889 0.00037 0.00000 -0.05708 -0.05691 3.08739 D27 -1.12710 0.00033 0.00000 -0.05515 -0.05496 -1.18206 D28 1.02544 0.00015 0.00000 -0.06657 -0.06636 0.95909 D29 1.02859 -0.00004 0.00000 -0.06180 -0.06183 0.96676 D30 3.04038 -0.00008 0.00000 -0.05987 -0.05989 2.98049 D31 -1.09027 -0.00026 0.00000 -0.07128 -0.07129 -1.16155 D32 -0.14492 0.00043 0.00000 0.08296 0.08294 -0.06198 D33 1.64289 0.00078 0.00000 0.09075 0.09054 1.73343 D34 -1.94058 0.00070 0.00000 0.08889 0.08899 -1.85159 D35 -0.16539 0.00018 0.00000 0.12020 0.12033 -0.04506 D36 1.62242 0.00054 0.00000 0.12798 0.12793 1.75035 D37 -1.96105 0.00046 0.00000 0.12612 0.12638 -1.83467 D38 -1.88000 -0.00002 0.00000 0.04528 0.04547 -1.83452 D39 -0.09219 0.00033 0.00000 0.05306 0.05308 -0.03911 D40 2.60753 0.00025 0.00000 0.05120 0.05153 2.65906 D41 1.67310 0.00038 0.00000 0.08041 0.08028 1.75338 D42 -2.82228 0.00074 0.00000 0.08819 0.08789 -2.73439 D43 -0.12256 0.00066 0.00000 0.08633 0.08634 -0.03622 Item Value Threshold Converged? Maximum Force 0.005955 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.183771 0.001800 NO RMS Displacement 0.039443 0.001200 NO Predicted change in Energy=-4.886588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237824 1.054762 1.268803 2 6 0 0.101692 0.780225 1.068290 3 6 0 -0.871167 3.433226 1.018365 4 6 0 -1.720390 2.366062 1.239280 5 1 0 -1.910200 0.254853 1.618100 6 1 0 -2.757363 2.553435 1.560687 7 1 0 -1.228566 4.461247 1.169944 8 1 0 0.491485 -0.226091 1.275771 9 6 0 0.418240 3.179432 2.677304 10 1 0 1.028825 4.025112 2.326871 11 1 0 -0.383678 3.438106 3.383853 12 6 0 0.940615 1.897351 2.666269 13 1 0 1.952705 1.721610 2.272337 14 1 0 0.579075 1.147971 3.385066 15 1 0 0.708313 1.374883 0.368304 16 1 0 -0.002052 3.341714 0.348807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381984 0.000000 3 C 2.419555 2.826192 0.000000 4 C 1.397586 2.421590 1.381602 0.000000 5 H 1.101795 2.150817 3.397253 2.153308 0.000000 6 H 2.154116 3.400136 2.150786 1.101691 2.450401 7 H 3.407931 3.915334 1.098880 2.153253 4.284766 8 H 2.152009 1.098935 3.913269 3.407782 2.473173 9 C 3.039843 2.906084 2.116379 2.702448 3.885448 10 H 3.883321 3.601791 2.381698 3.390204 4.832709 11 H 3.298990 3.558336 2.415202 2.745045 3.947310 12 C 2.721850 2.122570 2.890856 3.055640 3.453058 13 H 3.410461 2.400456 3.532184 3.869646 4.183472 14 H 2.790767 2.393864 3.595395 3.372786 3.180616 15 H 2.168138 1.100721 2.674717 2.763989 3.110155 16 H 2.757476 2.662639 1.100928 2.167378 3.844586 6 7 8 9 10 6 H 0.000000 7 H 2.475811 0.000000 8 H 4.285085 4.994088 0.000000 9 C 3.423910 2.574326 3.683374 0.000000 10 H 4.133774 2.573812 4.412060 1.100360 0.000000 11 H 3.121051 2.581094 4.316974 1.099635 1.859288 12 C 3.915073 3.676669 2.577637 1.384459 2.156464 13 H 4.835610 4.340664 2.630941 2.154954 2.482469 14 H 4.054073 4.376315 2.518897 2.157227 3.098386 15 H 3.849892 3.730921 1.853005 2.944829 3.310956 16 H 3.111554 1.852554 3.719150 2.371683 2.332911 11 12 13 14 15 11 H 0.000000 12 C 2.154671 0.000000 13 H 3.104918 1.100179 0.000000 14 H 2.484274 1.099524 1.858518 0.000000 15 H 3.813512 2.368033 2.300885 3.028043 0.000000 16 H 3.060463 2.888847 3.185244 3.790658 2.091273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259225 0.688449 -0.294749 2 6 0 -0.395584 1.417794 0.500273 3 6 0 -0.371961 -1.408196 0.524450 4 6 0 -1.251483 -0.709033 -0.279562 5 1 0 -1.848671 1.202530 -1.070782 6 1 0 -1.839123 -1.247659 -1.040012 7 1 0 -0.256173 -2.493750 0.399144 8 1 0 -0.287563 2.499913 0.342132 9 6 0 1.450881 -0.688343 -0.274374 10 1 0 2.005136 -1.267167 0.479653 11 1 0 1.275871 -1.204399 -1.229494 12 6 0 1.461847 0.695363 -0.230032 13 1 0 1.994765 1.213199 0.581287 14 1 0 1.329982 1.278109 -1.153055 15 1 0 -0.108253 1.066986 1.503249 16 1 0 -0.072827 -1.023970 1.511837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782457 3.8556495 2.4543655 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1932856477 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111720269115 A.U. after 13 cycles Convg = 0.6834D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097159 0.000118599 -0.000072479 2 6 0.000170633 0.000112035 0.000210194 3 6 0.000498407 0.000678087 0.000297103 4 6 -0.000166504 -0.000786583 -0.000056856 5 1 -0.000131585 0.000143976 0.000131534 6 1 -0.000043989 -0.000246434 0.000081231 7 1 -0.000049831 -0.000003070 0.000039237 8 1 0.000116084 0.000016574 -0.000148310 9 6 0.000727410 -0.001478978 -0.000513503 10 1 -0.000141644 -0.000083465 -0.000098080 11 1 0.000142693 0.000177610 -0.000054821 12 6 -0.000812288 0.001131679 -0.000139677 13 1 0.000035892 -0.000014212 0.000281936 14 1 -0.000205718 0.000087727 -0.000085976 15 1 -0.000021909 0.000020196 0.000063641 16 1 -0.000020490 0.000126259 0.000064825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001478978 RMS 0.000379715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001433541 RMS 0.000203956 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 19 20 21 22 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10064 0.00095 0.01048 0.01170 0.01390 Eigenvalues --- 0.01700 0.01834 0.02417 0.02695 0.02957 Eigenvalues --- 0.03209 0.03648 0.03762 0.04082 0.04565 Eigenvalues --- 0.04915 0.05119 0.05715 0.06505 0.06759 Eigenvalues --- 0.07066 0.07780 0.08877 0.09350 0.09694 Eigenvalues --- 0.11576 0.14544 0.18923 0.30832 0.31077 Eigenvalues --- 0.31186 0.32000 0.32375 0.34137 0.35585 Eigenvalues --- 0.38036 0.38958 0.40661 0.41442 0.44708 Eigenvalues --- 0.58454 0.67408 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.64278 -0.52372 -0.21930 -0.16701 0.14705 D42 R7 R1 D25 D6 1 0.12627 0.12546 0.12536 0.12415 -0.12151 RFO step: Lambda0=7.757438070D-07 Lambda=-2.12218792D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03983205 RMS(Int)= 0.00101478 Iteration 2 RMS(Cart)= 0.00118579 RMS(Int)= 0.00041183 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00041183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61157 0.00005 0.00000 0.00014 0.00034 2.61191 R2 2.64106 -0.00042 0.00000 -0.00172 -0.00131 2.63974 R3 2.08209 0.00002 0.00000 0.00061 0.00061 2.08270 R4 2.07669 0.00000 0.00000 -0.00013 -0.00013 2.07656 R5 4.01108 -0.00024 0.00000 -0.00673 -0.00669 4.00439 R6 2.08006 -0.00004 0.00000 -0.00005 -0.00005 2.08001 R7 2.61085 0.00073 0.00000 0.00374 0.00396 2.61481 R8 2.07658 -0.00005 0.00000 -0.00083 -0.00051 2.07607 R9 3.99938 -0.00034 0.00000 0.00348 0.00277 4.00215 R10 2.08045 -0.00007 0.00000 -0.00058 -0.00058 2.07987 R11 2.08189 0.00002 0.00000 0.00069 0.00069 2.08258 R12 4.86477 0.00003 0.00000 0.00887 0.00905 4.87382 R13 2.07938 -0.00011 0.00000 -0.00017 -0.00017 2.07921 R14 2.07801 -0.00010 0.00000 -0.00011 -0.00011 2.07790 R15 2.61625 -0.00143 0.00000 -0.01331 -0.01373 2.60252 R16 2.07904 -0.00007 0.00000 0.00035 0.00035 2.07939 R17 2.07780 -0.00005 0.00000 0.00041 0.00041 2.07821 A1 2.11531 0.00002 0.00000 0.00121 0.00100 2.11630 A2 2.08665 0.00019 0.00000 0.00463 0.00472 2.09137 A3 2.06822 -0.00023 0.00000 -0.00662 -0.00654 2.06168 A4 2.09246 0.00001 0.00000 0.00259 0.00280 2.09526 A5 1.74092 -0.00014 0.00000 -0.01147 -0.01190 1.72902 A6 2.11662 0.00007 0.00000 0.00062 0.00047 2.11709 A7 1.77177 0.00013 0.00000 0.00445 0.00475 1.77651 A8 2.00347 -0.00005 0.00000 -0.00101 -0.00104 2.00242 A9 1.54740 -0.00003 0.00000 0.00198 0.00200 1.54940 A10 2.09513 0.00004 0.00000 -0.00120 -0.00081 2.09431 A11 1.72797 -0.00022 0.00000 0.00767 0.00670 1.73467 A12 2.11564 -0.00002 0.00000 -0.00084 -0.00083 2.11480 A13 2.00249 -0.00002 0.00000 0.00132 0.00111 2.00360 A14 1.55658 0.00000 0.00000 -0.01014 -0.01000 1.54659 A15 2.11281 0.00001 0.00000 0.00474 0.00456 2.11737 A16 2.06965 -0.00028 0.00000 -0.01052 -0.01048 2.05917 A17 2.08729 0.00025 0.00000 0.00559 0.00570 2.09299 A18 1.56707 -0.00014 0.00000 0.00440 0.00456 1.57163 A19 1.60194 -0.00010 0.00000 -0.02659 -0.02655 1.57540 A20 1.91206 0.00024 0.00000 0.01377 0.01316 1.92522 A21 1.35494 -0.00009 0.00000 0.03038 0.03073 1.38567 A22 1.36186 -0.00011 0.00000 -0.05127 -0.05060 1.31126 A23 2.34312 0.00021 0.00000 0.01118 0.00899 2.35212 A24 2.01363 -0.00005 0.00000 -0.00738 -0.00755 2.00608 A25 2.09417 0.00005 0.00000 0.00185 0.00184 2.09601 A26 2.09223 -0.00002 0.00000 0.00805 0.00833 2.10056 A27 1.92225 0.00021 0.00000 -0.00253 -0.00448 1.91776 A28 1.58075 -0.00004 0.00000 -0.01278 -0.01203 1.56872 A29 1.57429 -0.00009 0.00000 0.01469 0.01564 1.58994 A30 2.09195 -0.00004 0.00000 0.00327 0.00349 2.09544 A31 2.09656 -0.00003 0.00000 -0.00058 -0.00059 2.09597 A32 2.01274 0.00004 0.00000 -0.00259 -0.00264 2.01010 D1 2.94631 -0.00006 0.00000 0.00559 0.00539 2.95170 D2 1.03672 -0.00013 0.00000 0.00688 0.00653 1.04325 D3 -0.61072 -0.00002 0.00000 0.01153 0.01146 -0.59927 D4 -0.02008 0.00005 0.00000 0.01151 0.01150 -0.00858 D5 -1.92968 -0.00002 0.00000 0.01280 0.01264 -1.91704 D6 2.70607 0.00009 0.00000 0.01745 0.01756 2.72363 D7 -0.00862 0.00000 0.00000 0.01121 0.01121 0.00259 D8 -2.97410 0.00005 0.00000 0.01189 0.01212 -2.96198 D9 2.95957 -0.00007 0.00000 0.00644 0.00629 2.96586 D10 -0.00591 -0.00002 0.00000 0.00712 0.00720 0.00130 D11 -0.85226 -0.00010 0.00000 -0.07260 -0.07230 -0.92456 D12 -2.98635 -0.00009 0.00000 -0.06994 -0.06984 -3.05619 D13 1.28404 -0.00012 0.00000 -0.06742 -0.06718 1.21686 D14 -3.00662 -0.00010 0.00000 -0.07280 -0.07265 -3.07927 D15 1.14248 -0.00009 0.00000 -0.07013 -0.07020 1.07228 D16 -0.87032 -0.00012 0.00000 -0.06761 -0.06753 -0.93786 D17 1.26873 -0.00005 0.00000 -0.07249 -0.07236 1.19637 D18 -0.86536 -0.00004 0.00000 -0.06983 -0.06990 -0.93526 D19 -2.87816 -0.00007 0.00000 -0.06731 -0.06724 -2.94540 D20 -2.95627 0.00003 0.00000 0.00465 0.00516 -2.95111 D21 0.00746 -0.00007 0.00000 0.00236 0.00262 0.01008 D22 -1.05111 0.00017 0.00000 0.01382 0.01431 -1.03680 D23 1.91261 0.00007 0.00000 0.01153 0.01177 1.92438 D24 0.59898 0.00003 0.00000 0.00637 0.00642 0.60540 D25 -2.72048 -0.00007 0.00000 0.00408 0.00388 -2.71660 D26 3.08739 -0.00009 0.00000 -0.07203 -0.07198 3.01541 D27 -1.18206 -0.00015 0.00000 -0.07955 -0.07962 -1.26168 D28 0.95909 -0.00014 0.00000 -0.07885 -0.07890 0.88018 D29 0.96676 -0.00005 0.00000 -0.07000 -0.06986 0.89689 D30 2.98049 -0.00011 0.00000 -0.07752 -0.07750 2.90298 D31 -1.16155 -0.00011 0.00000 -0.07682 -0.07679 -1.23834 D32 -0.06198 0.00002 0.00000 0.08720 0.08733 0.02535 D33 1.73343 0.00009 0.00000 0.07105 0.07093 1.80436 D34 -1.85159 0.00001 0.00000 0.07066 0.07093 -1.78066 D35 -0.04506 0.00009 0.00000 0.13180 0.13199 0.08692 D36 1.75035 0.00016 0.00000 0.11566 0.11559 1.86594 D37 -1.83467 0.00007 0.00000 0.11527 0.11559 -1.71908 D38 -1.83452 0.00001 0.00000 0.07170 0.07190 -1.76263 D39 -0.03911 0.00008 0.00000 0.05556 0.05551 0.01639 D40 2.65906 -0.00001 0.00000 0.05517 0.05550 2.71455 D41 1.75338 0.00006 0.00000 0.06715 0.06702 1.82040 D42 -2.73439 0.00013 0.00000 0.05101 0.05063 -2.68376 D43 -0.03622 0.00005 0.00000 0.05062 0.05062 0.01440 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.147470 0.001800 NO RMS Displacement 0.039894 0.001200 NO Predicted change in Energy=-1.234521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225999 1.049423 1.259517 2 6 0 0.116639 0.790600 1.057741 3 6 0 -0.889731 3.438931 1.030673 4 6 0 -1.722182 2.355168 1.247701 5 1 0 -1.894358 0.242733 1.601882 6 1 0 -2.759436 2.517211 1.582916 7 1 0 -1.260194 4.458960 1.201682 8 1 0 0.517551 -0.215027 1.246145 9 6 0 0.444279 3.180693 2.655175 10 1 0 1.078390 3.990490 2.264373 11 1 0 -0.339203 3.502594 3.356320 12 6 0 0.916314 1.887264 2.685050 13 1 0 1.934397 1.663794 2.332382 14 1 0 0.501037 1.165220 3.403123 15 1 0 0.721648 1.407165 0.375583 16 1 0 -0.029443 3.368681 0.347787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382165 0.000000 3 C 2.423880 2.833226 0.000000 4 C 1.396892 2.421821 1.383697 0.000000 5 H 1.102120 2.154149 3.398711 2.148830 0.000000 6 H 2.147188 3.395409 2.156464 1.102054 2.433510 7 H 3.410199 3.920874 1.098611 2.154412 4.282394 8 H 2.153829 1.098869 3.921515 3.409151 2.480605 9 C 3.046309 2.893387 2.117846 2.712199 3.900033 10 H 3.869085 3.552495 2.387411 3.398691 4.829266 11 H 3.346795 3.584155 2.390767 2.770467 4.015377 12 C 2.706220 2.119030 2.899385 3.040817 3.431853 13 H 3.393611 2.385670 3.580679 3.876222 4.148785 14 H 2.755198 2.406017 3.568266 3.317307 3.135821 15 H 2.168558 1.100694 2.674651 2.762535 3.114996 16 H 2.764409 2.678036 1.100620 2.168506 3.849963 6 7 8 9 10 6 H 0.000000 7 H 2.482631 0.000000 8 H 4.279858 5.000851 0.000000 9 C 3.442925 2.579115 3.677180 0.000000 10 H 4.166994 2.611082 4.363222 1.100270 0.000000 11 H 3.158079 2.530874 4.359767 1.099576 1.854713 12 C 3.888788 3.681194 2.578583 1.377196 2.151000 13 H 4.829295 4.392818 2.591782 2.150728 2.480099 14 H 3.971362 4.335551 2.560842 2.150531 3.100362 15 H 3.848090 3.731432 1.852307 2.901529 3.219994 16 H 3.115029 1.852726 3.734865 2.363005 2.299401 11 12 13 14 15 11 H 0.000000 12 C 2.153187 0.000000 13 H 3.098208 1.100367 0.000000 14 H 2.484253 1.099742 1.857305 0.000000 15 H 3.794867 2.366860 2.316394 3.045194 0.000000 16 H 3.027400 2.924355 3.271380 3.804173 2.100584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256092 0.697751 -0.281747 2 6 0 -0.384097 1.412959 0.517304 3 6 0 -0.379951 -1.420244 0.506711 4 6 0 -1.253231 -0.699122 -0.288263 5 1 0 -1.848191 1.219679 -1.050953 6 1 0 -1.842958 -1.213790 -1.064060 7 1 0 -0.268151 -2.502950 0.357735 8 1 0 -0.275951 2.497845 0.380044 9 6 0 1.458560 -0.683993 -0.243678 10 1 0 1.998792 -1.221620 0.549859 11 1 0 1.312991 -1.253226 -1.173115 12 6 0 1.450055 0.693049 -0.262378 13 1 0 1.996523 1.258118 0.507607 14 1 0 1.283713 1.230620 -1.207248 15 1 0 -0.081333 1.041749 1.508296 16 1 0 -0.086896 -1.058824 1.504137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3755654 3.8649739 2.4557949 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2333374089 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111722876463 A.U. after 14 cycles Convg = 0.2277D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001089699 -0.000764849 -0.000195786 2 6 -0.001175974 -0.000140462 -0.000173750 3 6 -0.002167423 -0.002604503 -0.000456999 4 6 0.000851342 0.002422212 -0.000365078 5 1 0.000443189 -0.000246798 -0.000136999 6 1 0.000204255 0.000776937 -0.000116094 7 1 0.000005205 0.000046359 0.000124081 8 1 -0.000074633 0.000026477 0.000059912 9 6 -0.001768276 0.006165356 0.000496059 10 1 0.000450865 0.000171307 0.000057917 11 1 -0.000220557 -0.000293559 0.000418027 12 6 0.002400756 -0.005232006 0.000676175 13 1 0.000135281 -0.000134060 -0.000118319 14 1 -0.000001455 -0.000159434 0.000065946 15 1 -0.000122419 0.000007336 -0.000135622 16 1 -0.000049853 -0.000040311 -0.000199469 ------------------------------------------------------------------- Cartesian Forces: Max 0.006165356 RMS 0.001431078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005740507 RMS 0.000743429 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 24 25 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10119 0.00099 0.01015 0.01153 0.01343 Eigenvalues --- 0.01639 0.01822 0.02451 0.02679 0.02956 Eigenvalues --- 0.03148 0.03657 0.03761 0.04096 0.04575 Eigenvalues --- 0.04977 0.05363 0.05825 0.06514 0.06745 Eigenvalues --- 0.07056 0.07808 0.08869 0.09307 0.10060 Eigenvalues --- 0.11603 0.14554 0.18870 0.31068 0.31178 Eigenvalues --- 0.31317 0.32028 0.32587 0.34138 0.35576 Eigenvalues --- 0.38939 0.39475 0.41297 0.41852 0.44883 Eigenvalues --- 0.58551 0.67579 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.64208 -0.52102 -0.21922 -0.16753 0.14860 R7 D42 R1 D25 D40 1 0.12784 0.12572 0.12247 0.12096 -0.11887 RFO step: Lambda0=4.541125455D-06 Lambda=-1.69319758D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00450838 RMS(Int)= 0.00002202 Iteration 2 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61191 -0.00089 0.00000 -0.00134 -0.00135 2.61057 R2 2.63974 0.00142 0.00000 0.00144 0.00144 2.64118 R3 2.08270 -0.00013 0.00000 -0.00060 -0.00060 2.08210 R4 2.07656 -0.00004 0.00000 0.00019 0.00019 2.07675 R5 4.00439 0.00064 0.00000 -0.00512 -0.00512 3.99927 R6 2.08001 0.00002 0.00000 0.00025 0.00025 2.08026 R7 2.61481 -0.00257 0.00000 -0.00583 -0.00583 2.60898 R8 2.07607 0.00031 0.00000 0.00070 0.00070 2.07678 R9 4.00215 0.00099 0.00000 0.00659 0.00659 4.00874 R10 2.07987 0.00009 0.00000 0.00025 0.00025 2.08012 R11 2.08258 -0.00011 0.00000 -0.00031 -0.00031 2.08227 R12 4.87382 -0.00016 0.00000 -0.00558 -0.00559 4.86823 R13 2.07921 0.00037 0.00000 -0.00026 -0.00026 2.07895 R14 2.07790 0.00034 0.00000 -0.00017 -0.00017 2.07773 R15 2.60252 0.00574 0.00000 0.01620 0.01620 2.61872 R16 2.07939 0.00019 0.00000 -0.00032 -0.00032 2.07907 R17 2.07821 0.00015 0.00000 -0.00046 -0.00046 2.07775 A1 2.11630 0.00018 0.00000 -0.00073 -0.00074 2.11556 A2 2.09137 -0.00063 0.00000 -0.00379 -0.00378 2.08759 A3 2.06168 0.00047 0.00000 0.00467 0.00468 2.06636 A4 2.09526 0.00008 0.00000 -0.00137 -0.00137 2.09389 A5 1.72902 0.00040 0.00000 0.00470 0.00470 1.73372 A6 2.11709 -0.00024 0.00000 -0.00082 -0.00084 2.11625 A7 1.77651 -0.00041 0.00000 -0.00258 -0.00257 1.77394 A8 2.00242 0.00007 0.00000 0.00017 0.00017 2.00260 A9 1.54940 0.00018 0.00000 0.00290 0.00290 1.55230 A10 2.09431 0.00004 0.00000 0.00022 0.00022 2.09453 A11 1.73467 0.00062 0.00000 0.00147 0.00146 1.73612 A12 2.11480 -0.00003 0.00000 0.00172 0.00172 2.11652 A13 2.00360 -0.00003 0.00000 -0.00112 -0.00112 2.00248 A14 1.54659 0.00011 0.00000 0.00365 0.00365 1.55024 A15 2.11737 0.00019 0.00000 -0.00159 -0.00160 2.11577 A16 2.05917 0.00074 0.00000 0.00718 0.00719 2.06635 A17 2.09299 -0.00091 0.00000 -0.00565 -0.00565 2.08734 A18 1.57163 0.00045 0.00000 0.00427 0.00427 1.57589 A19 1.57540 0.00035 0.00000 0.00748 0.00746 1.58286 A20 1.92522 -0.00078 0.00000 -0.00615 -0.00615 1.91907 A21 1.38567 0.00032 0.00000 0.00236 0.00236 1.38803 A22 1.31126 0.00031 0.00000 0.00963 0.00964 1.32091 A23 2.35212 -0.00063 0.00000 -0.00444 -0.00446 2.34766 A24 2.00608 0.00013 0.00000 0.00735 0.00733 2.01341 A25 2.09601 0.00002 0.00000 -0.00326 -0.00326 2.09276 A26 2.10056 -0.00012 0.00000 -0.00557 -0.00556 2.09500 A27 1.91776 -0.00077 0.00000 -0.00018 -0.00019 1.91757 A28 1.56872 0.00024 0.00000 0.00354 0.00354 1.57226 A29 1.58994 0.00037 0.00000 0.00019 0.00020 1.59014 A30 2.09544 0.00023 0.00000 -0.00248 -0.00248 2.09295 A31 2.09597 -0.00005 0.00000 -0.00182 -0.00183 2.09414 A32 2.01010 -0.00010 0.00000 0.00312 0.00312 2.01321 D1 2.95170 0.00029 0.00000 -0.00088 -0.00088 2.95082 D2 1.04325 0.00049 0.00000 -0.00038 -0.00039 1.04286 D3 -0.59927 0.00007 0.00000 -0.00659 -0.00659 -0.60585 D4 -0.00858 0.00006 0.00000 -0.00237 -0.00237 -0.01096 D5 -1.91704 0.00026 0.00000 -0.00188 -0.00188 -1.91892 D6 2.72363 -0.00016 0.00000 -0.00808 -0.00808 2.71555 D7 0.00259 0.00006 0.00000 0.00358 0.00357 0.00616 D8 -2.96198 0.00000 0.00000 0.00449 0.00449 -2.95749 D9 2.96586 0.00018 0.00000 0.00420 0.00420 2.97006 D10 0.00130 0.00012 0.00000 0.00512 0.00512 0.00642 D11 -0.92456 0.00029 0.00000 0.00509 0.00509 -0.91946 D12 -3.05619 0.00011 0.00000 0.00633 0.00633 -3.04986 D13 1.21686 0.00020 0.00000 0.00313 0.00313 1.21999 D14 -3.07927 0.00020 0.00000 0.00574 0.00574 -3.07353 D15 1.07228 0.00001 0.00000 0.00697 0.00697 1.07925 D16 -0.93786 0.00010 0.00000 0.00378 0.00378 -0.93408 D17 1.19637 0.00011 0.00000 0.00511 0.00512 1.20149 D18 -0.93526 -0.00007 0.00000 0.00634 0.00635 -0.92891 D19 -2.94540 0.00002 0.00000 0.00315 0.00316 -2.94224 D20 -2.95111 -0.00003 0.00000 0.00254 0.00254 -2.94857 D21 0.01008 0.00020 0.00000 0.00290 0.00289 0.01297 D22 -1.03680 -0.00050 0.00000 -0.00512 -0.00512 -1.04193 D23 1.92438 -0.00027 0.00000 -0.00476 -0.00477 1.91961 D24 0.60540 0.00000 0.00000 0.00049 0.00049 0.60589 D25 -2.71660 0.00023 0.00000 0.00085 0.00084 -2.71576 D26 3.01541 0.00006 0.00000 0.00436 0.00435 3.01977 D27 -1.26168 0.00019 0.00000 0.01176 0.01178 -1.24990 D28 0.88018 0.00003 0.00000 0.00749 0.00749 0.88767 D29 0.89689 0.00002 0.00000 0.00185 0.00183 0.89873 D30 2.90298 0.00015 0.00000 0.00925 0.00926 2.91225 D31 -1.23834 -0.00001 0.00000 0.00498 0.00497 -1.23337 D32 0.02535 0.00008 0.00000 -0.00611 -0.00610 0.01924 D33 1.80436 -0.00003 0.00000 -0.00301 -0.00301 1.80135 D34 -1.78066 0.00017 0.00000 -0.00530 -0.00529 -1.78595 D35 0.08692 0.00003 0.00000 -0.00961 -0.00960 0.07732 D36 1.86594 -0.00007 0.00000 -0.00651 -0.00651 1.85943 D37 -1.71908 0.00013 0.00000 -0.00880 -0.00879 -1.72787 D38 -1.76263 0.00003 0.00000 -0.00570 -0.00570 -1.76833 D39 0.01639 -0.00007 0.00000 -0.00261 -0.00261 0.01378 D40 2.71455 0.00013 0.00000 -0.00489 -0.00490 2.70966 D41 1.82040 -0.00007 0.00000 -0.00370 -0.00369 1.81672 D42 -2.68376 -0.00018 0.00000 -0.00060 -0.00060 -2.68436 D43 0.01440 0.00002 0.00000 -0.00288 -0.00288 0.01152 Item Value Threshold Converged? Maximum Force 0.005741 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.018082 0.001800 NO RMS Displacement 0.004508 0.001200 NO Predicted change in Energy=-8.256013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227174 1.049489 1.259154 2 6 0 0.115287 0.791386 1.060180 3 6 0 -0.890799 3.435515 1.027041 4 6 0 -1.723203 2.356096 1.246241 5 1 0 -1.892735 0.239734 1.598694 6 1 0 -2.758735 2.526779 1.581959 7 1 0 -1.258283 4.456837 1.199148 8 1 0 0.515073 -0.214433 1.250532 9 6 0 0.442030 3.185498 2.658336 10 1 0 1.077507 3.995492 2.270558 11 1 0 -0.341385 3.498157 3.363582 12 6 0 0.919428 1.884812 2.683938 13 1 0 1.937588 1.666898 2.328552 14 1 0 0.506943 1.162112 3.402590 15 1 0 0.719322 1.405046 0.374336 16 1 0 -0.031155 3.364479 0.343211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381452 0.000000 3 C 2.420774 2.829263 0.000000 4 C 1.397654 2.421360 1.380612 0.000000 5 H 1.101800 2.150923 3.397600 2.152198 0.000000 6 H 2.152271 3.397624 2.150097 1.101891 2.445571 7 H 3.408019 3.916828 1.098983 2.152088 4.283238 8 H 2.152439 1.098969 3.917722 3.408448 2.474878 9 C 3.050653 2.897004 2.121336 2.714802 3.905316 10 H 3.874716 3.557693 2.394606 3.403060 4.835231 11 H 3.348016 3.583409 2.401084 2.774321 4.017317 12 C 2.708445 2.116321 2.902914 3.045091 3.433991 13 H 3.397135 2.386644 3.580742 3.879147 4.152212 14 H 2.759378 2.403688 3.572853 3.324002 3.140585 15 H 2.167526 1.100826 2.672325 2.762362 3.111245 16 H 2.761990 2.675126 1.100754 2.166871 3.847824 6 7 8 9 10 6 H 0.000000 7 H 2.474475 0.000000 8 H 4.282745 4.996818 0.000000 9 C 3.440551 2.576159 3.680594 0.000000 10 H 4.165097 2.610875 4.368094 1.100133 0.000000 11 H 3.156158 2.538611 4.356813 1.099485 1.858843 12 C 3.892989 3.682708 2.573904 1.385766 2.156581 13 H 4.832416 4.390091 2.593276 2.156756 2.483033 14 H 3.980159 4.338939 2.554661 2.156900 3.104042 15 H 3.848833 3.728896 1.852606 2.909219 3.230226 16 H 3.110616 1.852490 3.732319 2.369755 2.311271 11 12 13 14 15 11 H 0.000000 12 C 2.157417 0.000000 13 H 3.101373 1.100198 0.000000 14 H 2.485616 1.099500 1.858793 0.000000 15 H 3.800237 2.367378 2.317692 3.045397 0.000000 16 H 3.039203 2.927802 3.270979 3.807856 2.098466 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.251553 0.706441 -0.283131 2 6 0 -0.373795 1.414583 0.514671 3 6 0 -0.394018 -1.414600 0.508047 4 6 0 -1.258802 -0.691182 -0.288762 5 1 0 -1.839319 1.236524 -1.049620 6 1 0 -1.847109 -1.208996 -1.063312 7 1 0 -0.286412 -2.498206 0.359778 8 1 0 -0.257714 2.498505 0.375494 9 6 0 1.455637 -0.699319 -0.245089 10 1 0 1.993938 -1.240594 0.547089 11 1 0 1.306506 -1.258602 -1.179877 12 6 0 1.456706 0.686382 -0.258507 13 1 0 2.006616 1.242205 0.515506 14 1 0 1.297521 1.226893 -1.202651 15 1 0 -0.078350 1.043391 1.508022 16 1 0 -0.100729 -1.054955 1.506193 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745059 3.8587117 2.4527154 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1878923100 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111672334648 A.U. after 12 cycles Convg = 0.9093D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000905862 0.000353553 0.000177443 2 6 0.000788807 0.000030074 -0.000004704 3 6 0.001205903 0.001217160 0.000071437 4 6 -0.000707257 -0.001328272 0.000313578 5 1 -0.000069790 0.000000274 0.000064988 6 1 -0.000088933 -0.000118965 -0.000063373 7 1 0.000001422 0.000003673 -0.000095382 8 1 0.000014160 -0.000003241 -0.000039354 9 6 0.000742461 -0.002858131 -0.000262362 10 1 -0.000003352 -0.000042245 0.000164056 11 1 0.000016656 -0.000114587 -0.000059568 12 6 -0.001075776 0.002756493 -0.000363066 13 1 -0.000024282 0.000027668 0.000041775 14 1 0.000078045 0.000117418 0.000110785 15 1 -0.000014707 -0.000010374 -0.000056820 16 1 0.000042504 -0.000030498 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002858131 RMS 0.000717540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002891464 RMS 0.000367029 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 18 19 21 22 24 25 26 27 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10378 -0.01051 0.00965 0.01087 0.01322 Eigenvalues --- 0.01640 0.01798 0.02454 0.02648 0.02951 Eigenvalues --- 0.03121 0.03648 0.03759 0.03945 0.04520 Eigenvalues --- 0.04973 0.05176 0.05799 0.06515 0.06720 Eigenvalues --- 0.07063 0.07830 0.08885 0.09372 0.10253 Eigenvalues --- 0.11607 0.14566 0.18889 0.31071 0.31183 Eigenvalues --- 0.31683 0.32056 0.33065 0.34139 0.35628 Eigenvalues --- 0.38950 0.40068 0.41395 0.44678 0.49572 Eigenvalues --- 0.58780 0.68087 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R15 1 -0.64933 -0.49822 -0.22192 -0.16798 0.13754 R7 D6 R1 D40 D3 1 0.13291 -0.13198 0.12798 -0.12598 -0.12126 RFO step: Lambda0=7.178964460D-07 Lambda=-1.05195997D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07065487 RMS(Int)= 0.00332461 Iteration 2 RMS(Cart)= 0.00397648 RMS(Int)= 0.00133958 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00133955 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00133955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61057 0.00071 0.00000 0.01246 0.01270 2.62326 R2 2.64118 -0.00060 0.00000 0.00370 0.00523 2.64642 R3 2.08210 0.00006 0.00000 -0.00090 -0.00090 2.08120 R4 2.07675 0.00000 0.00000 0.00243 0.00243 2.07918 R5 3.99927 -0.00007 0.00000 0.01011 0.01029 4.00955 R6 2.08026 0.00002 0.00000 0.00059 0.00059 2.08085 R7 2.60898 0.00137 0.00000 0.01512 0.01647 2.62545 R8 2.07678 -0.00012 0.00000 -0.00552 -0.00418 2.07260 R9 4.00874 -0.00031 0.00000 0.09402 0.09205 4.10080 R10 2.08012 0.00003 0.00000 -0.00304 -0.00304 2.07708 R11 2.08227 0.00005 0.00000 -0.00024 -0.00024 2.08203 R12 4.86823 0.00011 0.00000 0.00131 0.00131 4.86954 R13 2.07895 -0.00009 0.00000 -0.00203 -0.00203 2.07692 R14 2.07773 -0.00008 0.00000 -0.00146 -0.00146 2.07627 R15 2.61872 -0.00289 0.00000 -0.05778 -0.05920 2.55952 R16 2.07907 -0.00004 0.00000 0.00259 0.00259 2.08167 R17 2.07775 -0.00003 0.00000 0.00201 0.00201 2.07976 A1 2.11556 -0.00022 0.00000 -0.01077 -0.01216 2.10340 A2 2.08759 0.00018 0.00000 0.00710 0.00764 2.09523 A3 2.06636 0.00002 0.00000 0.00559 0.00630 2.07266 A4 2.09389 -0.00009 0.00000 -0.01389 -0.01278 2.08112 A5 1.73372 -0.00012 0.00000 0.04675 0.04461 1.77833 A6 2.11625 0.00011 0.00000 0.00536 0.00384 2.12009 A7 1.77394 0.00017 0.00000 -0.01439 -0.01354 1.76040 A8 2.00260 -0.00001 0.00000 -0.00755 -0.00782 1.99478 A9 1.55230 -0.00003 0.00000 0.00689 0.00748 1.55979 A10 2.09453 -0.00009 0.00000 -0.00110 -0.00131 2.09322 A11 1.73612 -0.00017 0.00000 -0.02427 -0.02694 1.70919 A12 2.11652 0.00008 0.00000 0.01921 0.01919 2.13571 A13 2.00248 0.00000 0.00000 0.00168 0.00072 2.00321 A14 1.55024 -0.00007 0.00000 0.02522 0.02538 1.57562 A15 2.11577 -0.00020 0.00000 -0.00973 -0.00992 2.10585 A16 2.06635 -0.00003 0.00000 0.01620 0.01604 2.08239 A17 2.08734 0.00022 0.00000 -0.00808 -0.00785 2.07950 A18 1.57589 -0.00009 0.00000 -0.02343 -0.02234 1.55355 A19 1.58286 -0.00010 0.00000 0.03700 0.03673 1.61959 A20 1.91907 0.00032 0.00000 -0.02119 -0.02351 1.89556 A21 1.38803 -0.00006 0.00000 -0.05973 -0.05898 1.32905 A22 1.32091 -0.00004 0.00000 0.07433 0.07643 1.39734 A23 2.34766 0.00026 0.00000 -0.01171 -0.01806 2.32960 A24 2.01341 0.00005 0.00000 0.02533 0.02509 2.03851 A25 2.09276 -0.00009 0.00000 -0.00359 -0.00381 2.08895 A26 2.09500 -0.00002 0.00000 -0.01593 -0.01511 2.07990 A27 1.91757 0.00036 0.00000 0.02187 0.01587 1.93344 A28 1.57226 -0.00006 0.00000 0.02308 0.02508 1.59734 A29 1.59014 -0.00017 0.00000 -0.03044 -0.02704 1.56310 A30 2.09295 -0.00014 0.00000 -0.01463 -0.01375 2.07920 A31 2.09414 0.00004 0.00000 0.00041 0.00007 2.09421 A32 2.01321 0.00004 0.00000 0.00830 0.00814 2.02135 D1 2.95082 -0.00011 0.00000 -0.02694 -0.02739 2.92343 D2 1.04286 -0.00019 0.00000 -0.03552 -0.03565 1.00722 D3 -0.60585 -0.00011 0.00000 -0.07390 -0.07369 -0.67954 D4 -0.01096 -0.00002 0.00000 -0.04002 -0.04002 -0.05098 D5 -1.91892 -0.00011 0.00000 -0.04860 -0.04828 -1.96720 D6 2.71555 -0.00002 0.00000 -0.08699 -0.08632 2.62923 D7 0.00616 -0.00008 0.00000 0.02292 0.02359 0.02975 D8 -2.95749 -0.00002 0.00000 0.03399 0.03516 -2.92233 D9 2.97006 -0.00016 0.00000 0.03603 0.03623 3.00629 D10 0.00642 -0.00009 0.00000 0.04710 0.04780 0.05422 D11 -0.91946 -0.00020 0.00000 0.12885 0.13041 -0.78905 D12 -3.04986 -0.00010 0.00000 0.12992 0.13035 -2.91951 D13 1.21999 -0.00014 0.00000 0.12143 0.12237 1.34236 D14 -3.07353 -0.00011 0.00000 0.13194 0.13290 -2.94064 D15 1.07925 -0.00002 0.00000 0.13301 0.13283 1.21209 D16 -0.93408 -0.00005 0.00000 0.12452 0.12485 -0.80923 D17 1.20149 -0.00011 0.00000 0.13926 0.14033 1.34182 D18 -0.92891 -0.00001 0.00000 0.14032 0.14026 -0.78865 D19 -2.94224 -0.00005 0.00000 0.13183 0.13228 -2.80996 D20 -2.94857 0.00004 0.00000 0.04323 0.04429 -2.90427 D21 0.01297 -0.00005 0.00000 0.03446 0.03514 0.04811 D22 -1.04193 0.00022 0.00000 -0.03207 -0.03018 -1.07210 D23 1.91961 0.00013 0.00000 -0.04084 -0.03933 1.88029 D24 0.60589 0.00005 0.00000 -0.01305 -0.01300 0.59288 D25 -2.71576 -0.00004 0.00000 -0.02182 -0.02216 -2.73791 D26 3.01977 0.00007 0.00000 0.12248 0.12264 -3.14077 D27 -1.24990 0.00012 0.00000 0.14786 0.14736 -1.10254 D28 0.88767 0.00013 0.00000 0.14148 0.14075 1.02843 D29 0.89873 0.00001 0.00000 0.10023 0.10104 0.99977 D30 2.91225 0.00006 0.00000 0.12561 0.12576 3.03800 D31 -1.23337 0.00007 0.00000 0.11923 0.11915 -1.11422 D32 0.01924 -0.00008 0.00000 -0.15666 -0.15521 -0.13597 D33 1.80135 0.00002 0.00000 -0.12035 -0.12010 1.68125 D34 -1.78595 -0.00013 0.00000 -0.13333 -0.13184 -1.91779 D35 0.07732 -0.00011 0.00000 -0.22447 -0.22363 -0.14630 D36 1.85943 -0.00001 0.00000 -0.18816 -0.18852 1.67092 D37 -1.72787 -0.00016 0.00000 -0.20113 -0.20026 -1.92813 D38 -1.76833 -0.00013 0.00000 -0.11125 -0.11028 -1.87861 D39 0.01378 -0.00004 0.00000 -0.07494 -0.07517 -0.06139 D40 2.70966 -0.00019 0.00000 -0.08791 -0.08691 2.62275 D41 1.81672 0.00001 0.00000 -0.13240 -0.13244 1.68427 D42 -2.68436 0.00011 0.00000 -0.09609 -0.09733 -2.78169 D43 0.01152 -0.00004 0.00000 -0.10907 -0.10907 -0.09755 Item Value Threshold Converged? Maximum Force 0.002891 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.264160 0.001800 NO RMS Displacement 0.071277 0.001200 NO Predicted change in Energy=-3.161994D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260659 1.051757 1.262416 2 6 0 0.090841 0.783328 1.093859 3 6 0 -0.867024 3.426740 0.979466 4 6 0 -1.734359 2.369038 1.222845 5 1 0 -1.945849 0.251777 1.584070 6 1 0 -2.760538 2.583632 1.561651 7 1 0 -1.193269 4.456643 1.168603 8 1 0 0.473089 -0.220645 1.331539 9 6 0 0.418796 3.163195 2.707564 10 1 0 1.008987 4.029297 2.376706 11 1 0 -0.399158 3.361763 3.413748 12 6 0 0.961285 1.923150 2.657513 13 1 0 1.968341 1.795280 2.229791 14 1 0 0.646731 1.155499 3.380703 15 1 0 0.700928 1.339562 0.365226 16 1 0 0.001568 3.333882 0.312350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388171 0.000000 3 C 2.423955 2.813933 0.000000 4 C 1.400424 2.421253 1.389330 0.000000 5 H 1.101324 2.161240 3.407316 2.158241 0.000000 6 H 2.164675 3.404451 2.152943 1.101764 2.470176 7 H 3.406845 3.892014 1.096772 2.157271 4.291840 8 H 2.151666 1.100257 3.901702 3.404570 2.477542 9 C 3.060587 2.894022 2.170049 2.733340 3.915372 10 H 3.906237 3.609017 2.415528 3.407903 4.860966 11 H 3.272086 3.502901 2.479688 2.751058 3.925811 12 C 2.764536 2.121764 2.901610 3.086030 3.520965 13 H 3.451824 2.416484 3.502039 3.879836 4.256788 14 H 2.852374 2.382683 3.635372 3.434911 3.281169 15 H 2.176145 1.101140 2.681806 2.779560 3.110352 16 H 2.775598 2.669093 1.099145 2.184804 3.861228 6 7 8 9 10 6 H 0.000000 7 H 2.473659 0.000000 8 H 4.286404 4.967929 0.000000 9 C 3.428873 2.576852 3.653322 0.000000 10 H 4.118687 2.547954 4.409259 1.099057 0.000000 11 H 3.100301 2.621078 4.234390 1.098715 1.871879 12 C 3.935621 3.643836 2.567567 1.354441 2.125320 13 H 4.840476 4.266703 2.665819 2.121450 2.435729 14 H 4.118009 4.379103 2.474469 2.129768 3.065609 15 H 3.867931 3.734916 1.849301 2.981909 3.372778 16 H 3.122957 1.849702 3.727699 2.437266 2.400013 11 12 13 14 15 11 H 0.000000 12 C 2.119506 0.000000 13 H 3.075822 1.101571 0.000000 14 H 2.441839 1.100562 1.865629 0.000000 15 H 3.820076 2.379694 2.300134 3.021575 0.000000 16 H 3.127304 2.900175 3.148345 3.817903 2.114052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243832 0.747649 -0.298881 2 6 0 -0.320000 1.425943 0.484363 3 6 0 -0.457161 -1.383982 0.545427 4 6 0 -1.299924 -0.651540 -0.281325 5 1 0 -1.830923 1.291969 -1.055158 6 1 0 -1.885543 -1.177601 -1.052164 7 1 0 -0.347647 -2.464964 0.395787 8 1 0 -0.148983 2.498190 0.306578 9 6 0 1.431943 -0.738077 -0.304987 10 1 0 1.955197 -1.374878 0.422073 11 1 0 1.206152 -1.185189 -1.282884 12 6 0 1.515439 0.609607 -0.198746 13 1 0 2.060779 1.047652 0.652242 14 1 0 1.449488 1.237613 -1.100131 15 1 0 -0.075221 1.091198 1.504430 16 1 0 -0.142086 -1.021588 1.534122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4153816 3.7669692 2.4356378 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9782595886 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113618815098 A.U. after 14 cycles Convg = 0.5948D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010508396 -0.000018879 -0.001281799 2 6 -0.011943009 -0.005707904 -0.005380614 3 6 -0.011249658 -0.008083246 0.003960813 4 6 0.010928509 0.012046873 -0.002972605 5 1 0.000891760 0.000605176 0.001705293 6 1 0.000309055 -0.001314120 -0.000482473 7 1 -0.001385358 0.001100638 -0.001326207 8 1 0.000077518 0.000418779 -0.000164892 9 6 -0.007909177 0.021945987 0.002396224 10 1 -0.002869085 0.002633415 -0.001623526 11 1 -0.001800597 0.003632154 -0.001541528 12 6 0.014207811 -0.022412403 0.003599772 13 1 -0.000053963 -0.003024102 -0.000272601 14 1 -0.000039581 -0.002179835 -0.001600161 15 1 -0.000156486 0.001966588 0.002715991 16 1 0.000483867 -0.001609121 0.002268314 ------------------------------------------------------------------- Cartesian Forces: Max 0.022412403 RMS 0.006689361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030043676 RMS 0.003938487 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 20 21 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10242 -0.01029 0.00157 0.00983 0.01199 Eigenvalues --- 0.01610 0.01841 0.02449 0.02647 0.02973 Eigenvalues --- 0.03141 0.03652 0.03741 0.04320 0.04696 Eigenvalues --- 0.05018 0.05733 0.06017 0.06550 0.06739 Eigenvalues --- 0.07094 0.07905 0.08799 0.09303 0.10341 Eigenvalues --- 0.11637 0.14562 0.19037 0.31071 0.31183 Eigenvalues --- 0.31727 0.32056 0.33236 0.34139 0.35698 Eigenvalues --- 0.38951 0.40069 0.41412 0.44708 0.54308 Eigenvalues --- 0.59013 0.68109 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R1 1 0.65808 0.48239 0.21286 0.16384 -0.13962 R7 D42 D40 D25 D6 1 -0.13655 -0.13080 0.12882 -0.12705 0.12671 RFO step: Lambda0=1.789962525D-04 Lambda=-1.03868345D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06609359 RMS(Int)= 0.01491661 Iteration 2 RMS(Cart)= 0.01029296 RMS(Int)= 0.00122226 Iteration 3 RMS(Cart)= 0.00025853 RMS(Int)= 0.00118789 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00118789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62326 -0.00965 0.00000 -0.02109 -0.02115 2.60211 R2 2.64642 0.00322 0.00000 -0.01976 -0.01959 2.62682 R3 2.08120 -0.00050 0.00000 0.00156 0.00156 2.08276 R4 2.07918 -0.00039 0.00000 0.00071 0.00071 2.07990 R5 4.00955 0.00225 0.00000 -0.06135 -0.06054 3.94902 R6 2.08085 -0.00089 0.00000 -0.00594 -0.00594 2.07491 R7 2.62545 -0.01379 0.00000 -0.04849 -0.04806 2.57740 R8 2.07260 0.00122 0.00000 -0.00126 -0.00094 2.07166 R9 4.10080 -0.00132 0.00000 0.00202 0.00034 4.10114 R10 2.07708 -0.00086 0.00000 -0.00602 -0.00602 2.07106 R11 2.08203 -0.00069 0.00000 0.00135 0.00135 2.08338 R12 4.86954 -0.00001 0.00000 -0.06040 -0.05997 4.80957 R13 2.07692 0.00102 0.00000 -0.00673 -0.00673 2.07019 R14 2.07627 0.00101 0.00000 -0.00668 -0.00668 2.06959 R15 2.55952 0.03004 0.00000 0.10183 0.10167 2.66119 R16 2.08167 0.00041 0.00000 -0.00461 -0.00461 2.07706 R17 2.07976 0.00048 0.00000 -0.00164 -0.00164 2.07812 A1 2.10340 0.00391 0.00000 0.04393 0.04011 2.14350 A2 2.09523 -0.00213 0.00000 -0.00344 -0.00589 2.08934 A3 2.07266 -0.00154 0.00000 -0.02024 -0.02264 2.05002 A4 2.08112 0.00174 0.00000 -0.03006 -0.02957 2.05154 A5 1.77833 -0.00082 0.00000 0.02431 0.02259 1.80092 A6 2.12009 -0.00129 0.00000 -0.01665 -0.01724 2.10285 A7 1.76040 -0.00090 0.00000 -0.02331 -0.02313 1.73727 A8 1.99478 0.00035 0.00000 0.03756 0.03751 2.03229 A9 1.55979 -0.00024 0.00000 0.02272 0.02429 1.58407 A10 2.09322 0.00126 0.00000 0.01572 0.01445 2.10767 A11 1.70919 0.00004 0.00000 -0.03411 -0.03417 1.67501 A12 2.13571 -0.00173 0.00000 -0.01791 -0.01964 2.11607 A13 2.00321 0.00046 0.00000 0.03521 0.03309 2.03630 A14 1.57562 -0.00042 0.00000 -0.02757 -0.02955 1.54607 A15 2.10585 0.00339 0.00000 0.03084 0.02890 2.13476 A16 2.08239 -0.00244 0.00000 -0.03855 -0.04042 2.04197 A17 2.07950 -0.00065 0.00000 0.02540 0.02403 2.10353 A18 1.55355 -0.00077 0.00000 -0.06890 -0.06863 1.48492 A19 1.61959 -0.00083 0.00000 -0.05920 -0.05854 1.56105 A20 1.89556 -0.00151 0.00000 0.01912 0.01832 1.91389 A21 1.32905 -0.00126 0.00000 -0.04580 -0.04411 1.28494 A22 1.39734 -0.00142 0.00000 -0.07576 -0.07431 1.32302 A23 2.32960 -0.00125 0.00000 0.02764 0.02593 2.35553 A24 2.03851 -0.00253 0.00000 0.01839 0.01395 2.05246 A25 2.08895 0.00249 0.00000 0.01176 0.01064 2.09959 A26 2.07990 0.00114 0.00000 0.01429 0.01353 2.09343 A27 1.93344 -0.00439 0.00000 -0.00719 -0.00839 1.92505 A28 1.59734 0.00018 0.00000 0.05188 0.05248 1.64981 A29 1.56310 0.00151 0.00000 -0.01220 -0.01186 1.55124 A30 2.07920 0.00300 0.00000 -0.01170 -0.01165 2.06755 A31 2.09421 -0.00008 0.00000 -0.01109 -0.01144 2.08277 A32 2.02135 -0.00182 0.00000 0.01002 0.00983 2.03118 D1 2.92343 0.00140 0.00000 -0.12998 -0.13000 2.79344 D2 1.00722 0.00231 0.00000 -0.10500 -0.10412 0.90310 D3 -0.67954 0.00349 0.00000 -0.14327 -0.14250 -0.82204 D4 -0.05098 -0.00009 0.00000 -0.26921 -0.26920 -0.32019 D5 -1.96720 0.00082 0.00000 -0.24423 -0.24333 -2.21052 D6 2.62923 0.00200 0.00000 -0.28250 -0.28171 2.34752 D7 0.02975 -0.00081 0.00000 0.15077 0.15174 0.18149 D8 -2.92233 -0.00254 0.00000 0.04070 0.04406 -2.87827 D9 3.00629 0.00059 0.00000 0.28970 0.28941 -2.98749 D10 0.05422 -0.00113 0.00000 0.17964 0.18172 0.23594 D11 -0.78905 0.00256 0.00000 0.04029 0.04036 -0.74869 D12 -2.91951 0.00035 0.00000 0.03103 0.03078 -2.88874 D13 1.34236 0.00213 0.00000 0.02110 0.02098 1.36334 D14 -2.94064 0.00131 0.00000 0.07281 0.07314 -2.86749 D15 1.21209 -0.00090 0.00000 0.06355 0.06356 1.27565 D16 -0.80923 0.00089 0.00000 0.05362 0.05377 -0.75545 D17 1.34182 0.00108 0.00000 0.03154 0.03205 1.37387 D18 -0.78865 -0.00113 0.00000 0.02229 0.02247 -0.76618 D19 -2.80996 0.00065 0.00000 0.01236 0.01268 -2.79728 D20 -2.90427 -0.00263 0.00000 0.00149 0.00151 -2.90277 D21 0.04811 -0.00111 0.00000 0.10451 0.10606 0.15417 D22 -1.07210 -0.00188 0.00000 -0.05794 -0.05707 -1.12917 D23 1.88029 -0.00035 0.00000 0.04508 0.04748 1.92777 D24 0.59288 -0.00271 0.00000 -0.11678 -0.11688 0.47601 D25 -2.73791 -0.00118 0.00000 -0.01376 -0.01233 -2.75024 D26 -3.14077 -0.00025 0.00000 -0.05849 -0.05951 3.08291 D27 -1.10254 -0.00283 0.00000 -0.04356 -0.04238 -1.14491 D28 1.02843 -0.00235 0.00000 -0.04821 -0.04795 0.98047 D29 0.99977 0.00156 0.00000 -0.03242 -0.03340 0.96637 D30 3.03800 -0.00101 0.00000 -0.01750 -0.01627 3.02174 D31 -1.11422 -0.00053 0.00000 -0.02214 -0.02184 -1.13606 D32 -0.13597 0.00048 0.00000 0.02580 0.02552 -0.11045 D33 1.68125 -0.00064 0.00000 0.08025 0.07984 1.76109 D34 -1.91779 0.00157 0.00000 0.05172 0.05157 -1.86623 D35 -0.14630 0.00104 0.00000 0.05452 0.05471 -0.09159 D36 1.67092 -0.00009 0.00000 0.10896 0.10903 1.77995 D37 -1.92813 0.00212 0.00000 0.08043 0.08076 -1.84737 D38 -1.87861 0.00129 0.00000 0.09336 0.09395 -1.78466 D39 -0.06139 0.00017 0.00000 0.14780 0.14827 0.08688 D40 2.62275 0.00238 0.00000 0.11927 0.12000 2.74275 D41 1.68427 -0.00100 0.00000 -0.02828 -0.02886 1.65542 D42 -2.78169 -0.00212 0.00000 0.02617 0.02546 -2.75623 D43 -0.09755 0.00009 0.00000 -0.00237 -0.00281 -0.10036 Item Value Threshold Converged? Maximum Force 0.030044 0.000450 NO RMS Force 0.003938 0.000300 NO Maximum Displacement 0.453316 0.001800 NO RMS Displacement 0.072404 0.001200 NO Predicted change in Energy=-5.334417D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231461 1.076588 1.248175 2 6 0 0.105514 0.768352 1.131757 3 6 0 -0.906385 3.453941 0.999486 4 6 0 -1.702825 2.383805 1.283588 5 1 0 -1.972472 0.266391 1.344186 6 1 0 -2.738466 2.533127 1.630874 7 1 0 -1.227349 4.472819 1.245828 8 1 0 0.424761 -0.238064 1.442573 9 6 0 0.434765 3.191111 2.685347 10 1 0 0.983601 4.038375 2.259861 11 1 0 -0.394098 3.413697 3.365689 12 6 0 0.989048 1.896957 2.652476 13 1 0 2.011591 1.774673 2.268359 14 1 0 0.647004 1.145773 3.379147 15 1 0 0.728847 1.268184 0.378620 16 1 0 -0.042365 3.358171 0.332084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376977 0.000000 3 C 2.412328 2.872947 0.000000 4 C 1.390055 2.429574 1.363900 0.000000 5 H 1.102150 2.148282 3.378733 2.135374 0.000000 6 H 2.130500 3.384047 2.145477 1.102478 2.409778 7 H 3.396235 3.938606 1.096274 2.142775 4.273046 8 H 2.123481 1.100635 3.949579 3.380250 2.451710 9 C 3.051718 2.896862 2.170228 2.680665 4.018394 10 H 3.834344 3.568853 2.345667 3.302665 4.879005 11 H 3.262993 3.498273 2.421358 2.666194 4.059960 12 C 2.752404 2.089729 2.957911 3.058930 3.625047 13 H 3.470660 2.436734 3.597855 3.890719 4.359102 14 H 2.841559 2.342311 3.661071 3.383162 3.431623 15 H 2.153055 1.097995 2.799462 2.824288 3.038591 16 H 2.731080 2.714500 1.095959 2.147528 3.782694 6 7 8 9 10 6 H 0.000000 7 H 2.488804 0.000000 8 H 4.209627 4.996058 0.000000 9 C 3.407970 2.545116 3.647442 0.000000 10 H 4.063887 2.470891 4.389556 1.095498 0.000000 11 H 3.046482 2.511943 4.207644 1.095182 1.873802 12 C 3.916982 3.677790 2.518055 1.408242 2.177120 13 H 4.852286 4.337775 2.692780 2.160221 2.486199 14 H 4.054950 4.374184 2.390548 2.170209 3.119815 15 H 3.897497 3.853367 1.869024 3.017469 3.358262 16 H 3.104274 1.865893 3.792665 2.406950 2.287270 11 12 13 14 15 11 H 0.000000 12 C 2.173078 0.000000 13 H 3.110928 1.099133 0.000000 14 H 2.495506 1.099691 1.868545 0.000000 15 H 3.845362 2.373495 2.339460 3.004138 0.000000 16 H 3.054433 2.929706 3.236567 3.828123 2.228224 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164039 0.845569 -0.258234 2 6 0 -0.165126 1.471745 0.453203 3 6 0 -0.607348 -1.365972 0.528220 4 6 0 -1.309298 -0.536362 -0.295937 5 1 0 -1.872950 1.447406 -0.849818 6 1 0 -1.963872 -0.949536 -1.080971 7 1 0 -0.567145 -2.444542 0.336158 8 1 0 0.087670 2.505741 0.173303 9 6 0 1.348351 -0.886582 -0.281299 10 1 0 1.730813 -1.551475 0.500850 11 1 0 1.053590 -1.340324 -1.233485 12 6 0 1.566317 0.502437 -0.202171 13 1 0 2.195392 0.888387 0.612322 14 1 0 1.530957 1.106488 -1.120426 15 1 0 0.046706 1.180284 1.490396 16 1 0 -0.254301 -1.027437 1.508974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3564345 3.8545213 2.4178907 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0451528591 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.118678187031 A.U. after 14 cycles Convg = 0.4372D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010625689 -0.006285606 -0.005669623 2 6 0.007415236 -0.002602046 -0.000299206 3 6 0.012308172 0.010826489 0.009944442 4 6 -0.015692294 -0.006759027 -0.007256632 5 1 0.001317794 -0.001411066 0.010604708 6 1 -0.000596469 0.001778962 0.000945767 7 1 -0.001859291 0.002128775 -0.004418169 8 1 0.002420990 -0.001292849 -0.004493834 9 6 0.009070486 -0.029501927 -0.007197966 10 1 0.003007780 0.001488691 0.003653541 11 1 0.001142886 0.001264413 0.002297004 12 6 -0.013725491 0.026786465 0.001675559 13 1 -0.001012305 -0.001784790 -0.001084955 14 1 0.001395292 0.001143698 0.001248344 15 1 0.004012324 0.003126854 0.002760012 16 1 0.001420579 0.001092964 -0.002708993 ------------------------------------------------------------------- Cartesian Forces: Max 0.029501927 RMS 0.008081135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026435692 RMS 0.004077231 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10220 0.00108 0.00940 0.01021 0.01246 Eigenvalues --- 0.01746 0.01859 0.02441 0.02608 0.02895 Eigenvalues --- 0.03152 0.03632 0.03715 0.04325 0.04678 Eigenvalues --- 0.05049 0.05753 0.06017 0.06501 0.06650 Eigenvalues --- 0.07122 0.07901 0.08737 0.09252 0.10053 Eigenvalues --- 0.11425 0.14350 0.19012 0.31071 0.31183 Eigenvalues --- 0.31757 0.32049 0.33343 0.34145 0.35599 Eigenvalues --- 0.38952 0.40063 0.41402 0.44737 0.57009 Eigenvalues --- 0.59081 0.68202 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R1 1 0.66081 0.47853 0.21375 0.16419 -0.13887 R7 D42 D40 D6 D25 1 -0.13727 -0.13226 0.12951 0.12670 -0.12656 RFO step: Lambda0=4.563901829D-07 Lambda=-9.12618356D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04520054 RMS(Int)= 0.00235769 Iteration 2 RMS(Cart)= 0.00235853 RMS(Int)= 0.00058314 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00058311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60211 0.01160 0.00000 0.01333 0.01331 2.61542 R2 2.62682 0.00659 0.00000 0.01197 0.01202 2.63885 R3 2.08276 0.00108 0.00000 -0.00044 -0.00044 2.08232 R4 2.07990 0.00062 0.00000 -0.00127 -0.00127 2.07863 R5 3.94902 0.00012 0.00000 0.03336 0.03346 3.98248 R6 2.07491 0.00181 0.00000 0.00398 0.00398 2.07889 R7 2.57740 0.01571 0.00000 0.03074 0.03082 2.60822 R8 2.07166 -0.00045 0.00000 0.00272 0.00313 2.07479 R9 4.10114 -0.00082 0.00000 -0.05944 -0.05938 4.04175 R10 2.07106 0.00267 0.00000 0.00772 0.00772 2.07879 R11 2.08338 0.00110 0.00000 -0.00073 -0.00073 2.08265 R12 4.80957 0.00351 0.00000 0.04696 0.04662 4.85619 R13 2.07019 0.00124 0.00000 0.00819 0.00819 2.07838 R14 2.06959 0.00082 0.00000 0.00696 0.00696 2.07655 R15 2.66119 -0.02644 0.00000 -0.04634 -0.04639 2.61480 R16 2.07706 -0.00036 0.00000 0.00263 0.00263 2.07969 R17 2.07812 -0.00039 0.00000 0.00071 0.00071 2.07882 A1 2.14350 -0.00435 0.00000 -0.01868 -0.02008 2.12342 A2 2.08934 0.00079 0.00000 -0.00273 -0.00380 2.08554 A3 2.05002 0.00347 0.00000 0.01930 0.01822 2.06824 A4 2.05154 -0.00072 0.00000 0.02243 0.02247 2.07401 A5 1.80092 -0.00093 0.00000 -0.02515 -0.02571 1.77520 A6 2.10285 0.00326 0.00000 0.01895 0.01807 2.12091 A7 1.73727 0.00231 0.00000 0.02073 0.02115 1.75841 A8 2.03229 -0.00159 0.00000 -0.02405 -0.02412 2.00818 A9 1.58407 -0.00339 0.00000 -0.03508 -0.03442 1.54965 A10 2.10767 -0.00042 0.00000 -0.00536 -0.00784 2.09982 A11 1.67501 0.00113 0.00000 0.03745 0.03716 1.71218 A12 2.11607 0.00080 0.00000 0.00201 0.00082 2.11688 A13 2.03630 -0.00100 0.00000 -0.01943 -0.02125 2.01505 A14 1.54607 -0.00101 0.00000 0.00419 0.00378 1.54985 A15 2.13476 -0.00333 0.00000 -0.01418 -0.01490 2.11986 A16 2.04197 0.00332 0.00000 0.02393 0.02320 2.06517 A17 2.10353 -0.00025 0.00000 -0.01438 -0.01484 2.08869 A18 1.48492 0.00090 0.00000 0.04773 0.04780 1.53271 A19 1.56105 0.00016 0.00000 0.02971 0.02950 1.59055 A20 1.91389 0.00203 0.00000 -0.00417 -0.00420 1.90969 A21 1.28494 0.00070 0.00000 0.03800 0.03844 1.32338 A22 1.32302 0.00062 0.00000 0.02783 0.02870 1.35172 A23 2.35553 0.00147 0.00000 -0.01124 -0.01186 2.34367 A24 2.05246 -0.00044 0.00000 -0.02643 -0.02827 2.02419 A25 2.09959 -0.00102 0.00000 -0.00101 -0.00161 2.09798 A26 2.09343 0.00051 0.00000 0.00466 0.00404 2.09746 A27 1.92505 0.00625 0.00000 0.00711 0.00648 1.93153 A28 1.64981 -0.00314 0.00000 -0.04700 -0.04654 1.60327 A29 1.55124 -0.00224 0.00000 0.01158 0.01158 1.56282 A30 2.06755 -0.00164 0.00000 0.01553 0.01540 2.08294 A31 2.08277 0.00118 0.00000 0.01482 0.01467 2.09744 A32 2.03118 -0.00005 0.00000 -0.01906 -0.01919 2.01199 D1 2.79344 -0.00041 0.00000 0.08354 0.08347 2.87691 D2 0.90310 -0.00231 0.00000 0.06495 0.06506 0.96816 D3 -0.82204 0.00130 0.00000 0.11693 0.11743 -0.70461 D4 -0.32019 0.00351 0.00000 0.17490 0.17459 -0.14560 D5 -2.21052 0.00161 0.00000 0.15631 0.15618 -2.05435 D6 2.34752 0.00522 0.00000 0.20829 0.20854 2.55607 D7 0.18149 -0.00251 0.00000 -0.10680 -0.10643 0.07505 D8 -2.87827 0.00109 0.00000 -0.04153 -0.04034 -2.91862 D9 -2.98749 -0.00639 0.00000 -0.19654 -0.19700 3.09870 D10 0.23594 -0.00278 0.00000 -0.13127 -0.13091 0.10503 D11 -0.74869 -0.00347 0.00000 -0.05155 -0.05184 -0.80054 D12 -2.88874 -0.00217 0.00000 -0.04822 -0.04863 -2.93737 D13 1.36334 -0.00188 0.00000 -0.02919 -0.02950 1.33384 D14 -2.86749 -0.00325 0.00000 -0.07508 -0.07505 -2.94255 D15 1.27565 -0.00195 0.00000 -0.07176 -0.07184 1.20380 D16 -0.75545 -0.00166 0.00000 -0.05272 -0.05271 -0.80817 D17 1.37387 -0.00120 0.00000 -0.04581 -0.04544 1.32843 D18 -0.76618 0.00010 0.00000 -0.04248 -0.04223 -0.80840 D19 -2.79728 0.00039 0.00000 -0.02345 -0.02309 -2.82037 D20 -2.90277 0.00022 0.00000 -0.04291 -0.04295 -2.94572 D21 0.15417 -0.00336 0.00000 -0.10868 -0.10818 0.04600 D22 -1.12917 0.00387 0.00000 0.04653 0.04686 -1.08231 D23 1.92777 0.00030 0.00000 -0.01924 -0.01836 1.90940 D24 0.47601 0.00348 0.00000 0.07458 0.07426 0.55027 D25 -2.75024 -0.00010 0.00000 0.00881 0.00903 -2.74120 D26 3.08291 0.00065 0.00000 0.00937 0.00863 3.09153 D27 -1.14491 0.00014 0.00000 -0.02293 -0.02294 -1.16785 D28 0.98047 0.00119 0.00000 -0.00646 -0.00705 0.97342 D29 0.96637 -0.00008 0.00000 0.00560 0.00551 0.97188 D30 3.02174 -0.00059 0.00000 -0.02669 -0.02606 2.99568 D31 -1.13606 0.00045 0.00000 -0.01022 -0.01017 -1.14623 D32 -0.11045 0.00038 0.00000 0.02012 0.02032 -0.09013 D33 1.76109 -0.00024 0.00000 -0.02589 -0.02579 1.73530 D34 -1.86623 -0.00141 0.00000 -0.00598 -0.00574 -1.87196 D35 -0.09159 -0.00052 0.00000 0.01538 0.01507 -0.07652 D36 1.77995 -0.00114 0.00000 -0.03062 -0.03103 1.74891 D37 -1.84737 -0.00231 0.00000 -0.01071 -0.01098 -1.85835 D38 -1.78466 -0.00157 0.00000 -0.03566 -0.03542 -1.82008 D39 0.08688 -0.00219 0.00000 -0.08166 -0.08153 0.00535 D40 2.74275 -0.00335 0.00000 -0.06175 -0.06148 2.68127 D41 1.65542 0.00216 0.00000 0.05671 0.05649 1.71190 D42 -2.75623 0.00154 0.00000 0.01070 0.01038 -2.74585 D43 -0.10036 0.00038 0.00000 0.03061 0.03043 -0.06993 Item Value Threshold Converged? Maximum Force 0.026436 0.000450 NO RMS Force 0.004077 0.000300 NO Maximum Displacement 0.281273 0.001800 NO RMS Displacement 0.045409 0.001200 NO Predicted change in Energy=-5.863276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244607 1.059005 1.253933 2 6 0 0.100886 0.774202 1.098872 3 6 0 -0.883050 3.441844 1.013010 4 6 0 -1.720669 2.371767 1.254489 5 1 0 -1.947435 0.244707 1.493029 6 1 0 -2.754128 2.553098 1.591671 7 1 0 -1.227907 4.467924 1.196557 8 1 0 0.462645 -0.232965 1.353168 9 6 0 0.427166 3.181931 2.683417 10 1 0 1.011119 4.033313 2.304237 11 1 0 -0.382489 3.427731 3.384520 12 6 0 0.959756 1.905137 2.655988 13 1 0 1.973629 1.752178 2.256218 14 1 0 0.621243 1.149159 3.379900 15 1 0 0.727081 1.327330 0.383225 16 1 0 -0.013532 3.347538 0.345816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384019 0.000000 3 C 2.422125 2.844612 0.000000 4 C 1.396417 2.427858 1.380211 0.000000 5 H 1.101915 2.152056 3.403677 2.152373 0.000000 6 H 2.150589 3.399769 2.150732 1.102093 2.447274 7 H 3.409442 3.926680 1.097932 2.154076 4.294319 8 H 2.143302 1.099964 3.928209 3.400181 2.460939 9 C 3.056969 2.900759 2.138803 2.703960 3.960181 10 H 3.877879 3.592107 2.367484 3.365320 4.874898 11 H 3.300532 3.535401 2.423802 2.728153 4.019755 12 C 2.746072 2.107435 2.908054 3.060494 3.544187 13 H 3.441235 2.408953 3.544171 3.877523 4.269621 14 H 2.830063 2.369484 3.622357 3.390678 3.313068 15 H 2.172023 1.100101 2.731358 2.800255 3.091403 16 H 2.752745 2.683700 1.100047 2.166133 3.831924 6 7 8 9 10 6 H 0.000000 7 H 2.480327 0.000000 8 H 4.262237 4.998085 0.000000 9 C 3.421691 2.569786 3.665015 0.000000 10 H 4.108025 2.535563 4.405279 1.099832 0.000000 11 H 3.099025 2.565914 4.270988 1.098865 1.864372 12 C 3.917340 3.672014 2.552634 1.383693 2.157660 13 H 4.840948 4.329894 2.653180 2.149008 2.476349 14 H 4.069636 4.381842 2.458264 2.157525 3.102805 15 H 3.883511 3.787718 1.856135 2.969911 3.330661 16 H 3.113544 1.858421 3.749868 2.384538 2.314219 11 12 13 14 15 11 H 0.000000 12 C 2.156542 0.000000 13 H 3.103520 1.100522 0.000000 14 H 2.489857 1.100065 1.858828 0.000000 15 H 3.827610 2.356575 2.289646 3.003832 0.000000 16 H 3.062072 2.892180 3.184904 3.800194 2.152010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.256312 0.718872 -0.275474 2 6 0 -0.342007 1.435345 0.477001 3 6 0 -0.419940 -1.407753 0.527418 4 6 0 -1.265525 -0.677495 -0.282947 5 1 0 -1.922892 1.252829 -0.971734 6 1 0 -1.863119 -1.192378 -1.052613 7 1 0 -0.308554 -2.489988 0.379715 8 1 0 -0.203094 2.505662 0.264763 9 6 0 1.438013 -0.725295 -0.282980 10 1 0 1.945905 -1.333895 0.479438 11 1 0 1.230130 -1.226207 -1.238687 12 6 0 1.488441 0.655961 -0.218199 13 1 0 2.045309 1.137528 0.599811 14 1 0 1.386191 1.256555 -1.134155 15 1 0 -0.062548 1.121821 1.493774 16 1 0 -0.103352 -1.029735 1.510769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757349 3.8392318 2.4322717 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0595801275 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112730752500 A.U. after 13 cycles Convg = 0.6340D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036016 -0.000522377 -0.002210986 2 6 -0.001248853 -0.000637911 -0.000617227 3 6 0.001277142 -0.000782167 0.004428024 4 6 -0.000701365 0.000052969 -0.003885252 5 1 0.000793861 0.000577117 0.004345697 6 1 -0.000027481 -0.000055735 -0.000177238 7 1 -0.000544265 0.000318715 -0.001323534 8 1 0.000653261 -0.000299974 -0.001868106 9 6 -0.000194356 -0.002439718 -0.002819403 10 1 0.000573331 0.000174083 0.001440027 11 1 0.000620133 0.000463421 0.000361994 12 6 -0.000887195 0.001739729 0.001551438 13 1 -0.000196125 -0.000713639 -0.000248290 14 1 -0.000042940 0.000485622 0.000368965 15 1 0.000215473 0.001472486 0.001082540 16 1 -0.000326635 0.000167380 -0.000428651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004428024 RMS 0.001436148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001991863 RMS 0.000573806 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 21 27 28 29 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10211 0.00134 0.00952 0.01033 0.01382 Eigenvalues --- 0.01761 0.01860 0.02409 0.02620 0.02945 Eigenvalues --- 0.03139 0.03667 0.03737 0.04331 0.04687 Eigenvalues --- 0.05047 0.05702 0.06006 0.06494 0.06744 Eigenvalues --- 0.07098 0.07902 0.08804 0.09309 0.10315 Eigenvalues --- 0.11584 0.14511 0.18819 0.31071 0.31183 Eigenvalues --- 0.31755 0.32053 0.33349 0.34143 0.35662 Eigenvalues --- 0.38949 0.40064 0.41403 0.44710 0.57334 Eigenvalues --- 0.59020 0.68386 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R1 1 0.65659 0.48080 0.21251 0.16239 -0.14250 R7 D6 D42 D40 D25 1 -0.13957 0.13213 -0.13081 0.12995 -0.12886 RFO step: Lambda0=7.036271306D-07 Lambda=-1.87108849D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03641085 RMS(Int)= 0.00127390 Iteration 2 RMS(Cart)= 0.00137127 RMS(Int)= 0.00023033 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00023033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61542 -0.00058 0.00000 -0.00553 -0.00562 2.60979 R2 2.63885 -0.00024 0.00000 0.00146 0.00147 2.64031 R3 2.08232 0.00001 0.00000 -0.00005 -0.00005 2.08227 R4 2.07863 0.00006 0.00000 -0.00153 -0.00153 2.07710 R5 3.98248 0.00035 0.00000 0.02276 0.02264 4.00512 R6 2.07889 0.00016 0.00000 0.00159 0.00159 2.08048 R7 2.60822 -0.00040 0.00000 0.00035 0.00045 2.60867 R8 2.07479 0.00000 0.00000 0.00063 0.00075 2.07554 R9 4.04175 -0.00057 0.00000 -0.03871 -0.03853 4.00322 R10 2.07879 -0.00001 0.00000 0.00121 0.00121 2.08000 R11 2.08265 -0.00004 0.00000 -0.00097 -0.00097 2.08169 R12 4.85619 0.00055 0.00000 0.01688 0.01677 4.87296 R13 2.07838 -0.00006 0.00000 0.00029 0.00029 2.07867 R14 2.07655 -0.00012 0.00000 0.00061 0.00061 2.07717 R15 2.61480 -0.00199 0.00000 -0.00309 -0.00309 2.61171 R16 2.07969 0.00001 0.00000 -0.00022 -0.00022 2.07947 R17 2.07882 -0.00008 0.00000 -0.00075 -0.00075 2.07807 A1 2.12342 -0.00004 0.00000 -0.00449 -0.00563 2.11780 A2 2.08554 -0.00002 0.00000 0.00381 0.00374 2.08928 A3 2.06824 -0.00002 0.00000 -0.00478 -0.00484 2.06340 A4 2.07401 0.00024 0.00000 0.01586 0.01612 2.09014 A5 1.77520 -0.00036 0.00000 -0.03357 -0.03418 1.74103 A6 2.12091 0.00010 0.00000 -0.00597 -0.00623 2.11469 A7 1.75841 0.00021 0.00000 0.01108 0.01152 1.76993 A8 2.00818 -0.00021 0.00000 -0.00248 -0.00259 2.00558 A9 1.54965 -0.00016 0.00000 0.00518 0.00520 1.55485 A10 2.09982 -0.00003 0.00000 -0.00174 -0.00221 2.09762 A11 1.71218 0.00038 0.00000 0.01214 0.01195 1.72413 A12 2.11688 -0.00011 0.00000 -0.00629 -0.00668 2.11020 A13 2.01505 -0.00023 0.00000 -0.00911 -0.00966 2.00539 A14 1.54985 0.00005 0.00000 0.00725 0.00733 1.55718 A15 2.11986 -0.00033 0.00000 -0.00778 -0.00844 2.11142 A16 2.06517 0.00019 0.00000 -0.00039 -0.00026 2.06491 A17 2.08869 0.00004 0.00000 0.00422 0.00433 2.09301 A18 1.53271 0.00055 0.00000 0.03514 0.03510 1.56782 A19 1.59055 0.00017 0.00000 0.00526 0.00528 1.59583 A20 1.90969 0.00002 0.00000 0.00489 0.00486 1.91455 A21 1.32338 0.00042 0.00000 0.03009 0.03021 1.35359 A22 1.35172 0.00022 0.00000 0.00633 0.00653 1.35825 A23 2.34367 -0.00009 0.00000 0.00090 0.00071 2.34438 A24 2.02419 -0.00034 0.00000 -0.01325 -0.01375 2.01044 A25 2.09798 -0.00009 0.00000 -0.00257 -0.00292 2.09505 A26 2.09746 0.00014 0.00000 -0.00178 -0.00207 2.09539 A27 1.93153 0.00011 0.00000 -0.01007 -0.01057 1.92096 A28 1.60327 -0.00035 0.00000 -0.01452 -0.01432 1.58896 A29 1.56282 0.00018 0.00000 0.01254 0.01279 1.57562 A30 2.08294 0.00003 0.00000 0.00606 0.00608 2.08903 A31 2.09744 0.00004 0.00000 -0.00363 -0.00371 2.09372 A32 2.01199 -0.00005 0.00000 0.00333 0.00334 2.01534 D1 2.87691 0.00076 0.00000 0.06708 0.06684 2.94375 D2 0.96816 0.00064 0.00000 0.06912 0.06904 1.03720 D3 -0.70461 0.00104 0.00000 0.08590 0.08587 -0.61874 D4 -0.14560 0.00160 0.00000 0.12151 0.12142 -0.02418 D5 -2.05435 0.00148 0.00000 0.12355 0.12362 -1.93073 D6 2.55607 0.00188 0.00000 0.14034 0.14045 2.69652 D7 0.07505 -0.00110 0.00000 -0.08134 -0.08139 -0.00634 D8 -2.91862 -0.00038 0.00000 -0.05108 -0.05116 -2.96978 D9 3.09870 -0.00193 0.00000 -0.13468 -0.13462 2.96409 D10 0.10503 -0.00121 0.00000 -0.10442 -0.10438 0.00065 D11 -0.80054 -0.00047 0.00000 -0.04926 -0.04897 -0.84951 D12 -2.93737 -0.00037 0.00000 -0.04637 -0.04634 -2.98371 D13 1.33384 -0.00032 0.00000 -0.05001 -0.04988 1.28396 D14 -2.94255 -0.00068 0.00000 -0.05846 -0.05824 -3.00079 D15 1.20380 -0.00058 0.00000 -0.05557 -0.05561 1.14820 D16 -0.80817 -0.00053 0.00000 -0.05921 -0.05915 -0.86732 D17 1.32843 -0.00044 0.00000 -0.05770 -0.05750 1.27093 D18 -0.80840 -0.00034 0.00000 -0.05480 -0.05487 -0.86327 D19 -2.82037 -0.00030 0.00000 -0.05844 -0.05841 -2.87878 D20 -2.94572 -0.00045 0.00000 -0.01295 -0.01287 -2.95859 D21 0.04600 -0.00117 0.00000 -0.04401 -0.04399 0.00200 D22 -1.08231 0.00054 0.00000 0.03097 0.03108 -1.05123 D23 1.90940 -0.00018 0.00000 -0.00010 -0.00004 1.90937 D24 0.55027 0.00081 0.00000 0.04591 0.04583 0.59609 D25 -2.74120 0.00009 0.00000 0.01485 0.01471 -2.72650 D26 3.09153 0.00009 0.00000 0.00087 0.00073 3.09226 D27 -1.16785 -0.00025 0.00000 -0.01245 -0.01256 -1.18042 D28 0.97342 -0.00002 0.00000 -0.01089 -0.01128 0.96214 D29 0.97188 0.00018 0.00000 0.00536 0.00547 0.97734 D30 2.99568 -0.00017 0.00000 -0.00796 -0.00783 2.98785 D31 -1.14623 0.00006 0.00000 -0.00640 -0.00654 -1.15278 D32 -0.09013 0.00024 0.00000 0.02561 0.02565 -0.06447 D33 1.73530 -0.00011 0.00000 0.00364 0.00362 1.73892 D34 -1.87196 -0.00009 0.00000 0.01842 0.01851 -1.85345 D35 -0.07652 0.00009 0.00000 0.02573 0.02579 -0.05073 D36 1.74891 -0.00026 0.00000 0.00376 0.00375 1.75266 D37 -1.85835 -0.00023 0.00000 0.01854 0.01865 -1.83971 D38 -1.82008 -0.00041 0.00000 -0.02002 -0.01995 -1.84003 D39 0.00535 -0.00076 0.00000 -0.04200 -0.04198 -0.03663 D40 2.68127 -0.00074 0.00000 -0.02721 -0.02709 2.65418 D41 1.71190 0.00053 0.00000 0.03468 0.03458 1.74649 D42 -2.74585 0.00018 0.00000 0.01271 0.01255 -2.73330 D43 -0.06993 0.00020 0.00000 0.02749 0.02744 -0.04249 Item Value Threshold Converged? Maximum Force 0.001992 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.235600 0.001800 NO RMS Displacement 0.036644 0.001200 NO Predicted change in Energy=-1.076773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235585 1.058069 1.269566 2 6 0 0.102703 0.782476 1.068784 3 6 0 -0.872193 3.434492 1.017206 4 6 0 -1.720028 2.368273 1.240782 5 1 0 -1.911157 0.260219 1.617704 6 1 0 -2.756286 2.549414 1.567643 7 1 0 -1.227339 4.463096 1.166120 8 1 0 0.489861 -0.224477 1.279238 9 6 0 0.418282 3.175287 2.677072 10 1 0 1.027752 4.023268 2.331474 11 1 0 -0.387359 3.433474 3.378854 12 6 0 0.942025 1.896373 2.664624 13 1 0 1.957283 1.726892 2.275494 14 1 0 0.580368 1.147773 3.384397 15 1 0 0.706255 1.373097 0.362412 16 1 0 -0.004873 3.336173 0.346681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381043 0.000000 3 C 2.417256 2.825999 0.000000 4 C 1.397192 2.422123 1.380447 0.000000 5 H 1.101890 2.151672 3.393531 2.149997 0.000000 6 H 2.150695 3.397756 2.153172 1.101581 2.440730 7 H 3.406608 3.914773 1.098330 2.153277 4.282021 8 H 2.149927 1.099153 3.913044 3.406969 2.472727 9 C 3.032979 2.900297 2.118412 2.699365 3.878939 10 H 3.878498 3.599004 2.384061 3.388054 4.827752 11 H 3.288029 3.550264 2.410902 2.735327 3.936134 12 C 2.718626 2.119418 2.893300 3.055575 3.451621 13 H 3.413740 2.405730 3.536258 3.873579 4.189110 14 H 2.788951 2.392419 3.597585 3.372911 3.180669 15 H 2.166313 1.100941 2.677611 2.765638 3.108874 16 H 2.748841 2.656007 1.100688 2.162869 3.835480 6 7 8 9 10 6 H 0.000000 7 H 2.482152 0.000000 8 H 4.279617 4.993487 0.000000 9 C 3.420590 2.578662 3.676609 0.000000 10 H 4.132145 2.576224 4.409066 1.099983 0.000000 11 H 3.110283 2.581062 4.307959 1.099189 1.856718 12 C 3.912459 3.679635 2.573276 1.382057 2.154535 13 H 4.836871 4.342734 2.636985 2.151194 2.478004 14 H 4.049501 4.379489 2.514549 2.153461 3.094717 15 H 3.850388 3.732670 1.854627 2.947620 3.317223 16 H 3.111271 1.853607 3.713846 2.373956 2.340473 11 12 13 14 15 11 H 0.000000 12 C 2.154081 0.000000 13 H 3.102769 1.100407 0.000000 14 H 2.482127 1.099669 1.860360 0.000000 15 H 3.813144 2.372674 2.313033 3.032988 0.000000 16 H 3.057750 2.888338 3.187500 3.789369 2.087969 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237184 0.720585 -0.294121 2 6 0 -0.355276 1.426666 0.500212 3 6 0 -0.412003 -1.398655 0.525040 4 6 0 -1.269209 -0.676174 -0.280475 5 1 0 -1.814883 1.247516 -1.070503 6 1 0 -1.869683 -1.192477 -1.046205 7 1 0 -0.325512 -2.486796 0.403399 8 1 0 -0.218290 2.505110 0.337945 9 6 0 1.429732 -0.723769 -0.275094 10 1 0 1.970231 -1.320006 0.474790 11 1 0 1.234978 -1.235764 -1.228063 12 6 0 1.479897 0.656592 -0.228527 13 1 0 2.033676 1.154893 0.581361 14 1 0 1.364727 1.241815 -1.152390 15 1 0 -0.084678 1.071046 1.506384 16 1 0 -0.106307 -1.016805 1.511070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3817382 3.8610017 2.4580016 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2403763124 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111747838548 A.U. after 13 cycles Convg = 0.5763D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001588575 -0.000550157 0.000034880 2 6 0.001044050 -0.000392732 -0.000130881 3 6 0.000840393 0.001062684 -0.000185930 4 6 -0.000943930 -0.001291992 0.000258962 5 1 0.000176737 -0.000165253 0.000307349 6 1 -0.000121608 0.000303344 -0.000081176 7 1 -0.000024358 0.000233143 0.000173625 8 1 0.000312620 0.000114014 -0.000324463 9 6 -0.000196506 0.001444921 -0.000473265 10 1 0.000034720 0.000168902 -0.000433814 11 1 -0.000094872 0.000087672 0.000385866 12 6 0.000169439 -0.000867425 0.000122390 13 1 -0.000189846 -0.000487912 0.000111070 14 1 -0.000013486 -0.000246449 -0.000247993 15 1 0.000251371 -0.000008349 0.000492637 16 1 0.000343853 0.000595589 -0.000009256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588575 RMS 0.000537581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002107163 RMS 0.000377124 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 19 20 21 22 25 26 27 28 29 30 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10122 0.00066 0.00976 0.01078 0.01362 Eigenvalues --- 0.01830 0.01933 0.02410 0.02697 0.02897 Eigenvalues --- 0.03167 0.03709 0.03760 0.04490 0.04681 Eigenvalues --- 0.05000 0.05691 0.06055 0.06715 0.06750 Eigenvalues --- 0.07176 0.07846 0.08829 0.09366 0.10514 Eigenvalues --- 0.11676 0.14557 0.18930 0.31072 0.31183 Eigenvalues --- 0.31780 0.32060 0.33347 0.34170 0.35699 Eigenvalues --- 0.38950 0.40058 0.41436 0.44838 0.57637 Eigenvalues --- 0.59326 0.69378 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R1 1 -0.64207 -0.49253 -0.21728 -0.16133 0.14521 R7 D25 D42 D6 D40 1 0.14349 0.13484 0.13290 -0.13068 -0.12840 RFO step: Lambda0=3.611337395D-06 Lambda=-2.67373304D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04553494 RMS(Int)= 0.00129414 Iteration 2 RMS(Cart)= 0.00153347 RMS(Int)= 0.00053709 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00053709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60979 0.00147 0.00000 0.00157 0.00188 2.61167 R2 2.64031 0.00083 0.00000 0.00075 0.00116 2.64147 R3 2.08227 0.00011 0.00000 0.00033 0.00033 2.08260 R4 2.07710 -0.00006 0.00000 -0.00013 -0.00013 2.07697 R5 4.00512 -0.00021 0.00000 -0.01589 -0.01575 3.98937 R6 2.08048 -0.00018 0.00000 0.00015 0.00015 2.08063 R7 2.60867 0.00211 0.00000 0.00396 0.00409 2.61276 R8 2.07554 0.00025 0.00000 0.00158 0.00198 2.07752 R9 4.00322 -0.00025 0.00000 0.01566 0.01463 4.01785 R10 2.08000 0.00022 0.00000 0.00020 0.00020 2.08020 R11 2.08169 0.00014 0.00000 0.00143 0.00143 2.08312 R12 4.87296 -0.00002 0.00000 0.02621 0.02654 4.89950 R13 2.07867 0.00029 0.00000 -0.00008 -0.00008 2.07859 R14 2.07717 0.00034 0.00000 0.00070 0.00070 2.07786 R15 2.61171 0.00165 0.00000 -0.00055 -0.00097 2.61074 R16 2.07947 -0.00014 0.00000 -0.00037 -0.00037 2.07909 R17 2.07807 0.00001 0.00000 0.00025 0.00025 2.07833 A1 2.11780 -0.00026 0.00000 -0.00336 -0.00331 2.11448 A2 2.08928 -0.00011 0.00000 -0.00039 -0.00045 2.08883 A3 2.06340 0.00035 0.00000 0.00276 0.00269 2.06609 A4 2.09014 0.00006 0.00000 0.00886 0.00896 2.09910 A5 1.74103 0.00005 0.00000 -0.00523 -0.00599 1.73504 A6 2.11469 0.00023 0.00000 0.00200 0.00200 2.11668 A7 1.76993 0.00011 0.00000 0.00261 0.00315 1.77308 A8 2.00558 -0.00019 0.00000 -0.00872 -0.00876 1.99682 A9 1.55485 -0.00042 0.00000 -0.00346 -0.00341 1.55144 A10 2.09762 -0.00003 0.00000 -0.00517 -0.00504 2.09257 A11 1.72413 -0.00007 0.00000 0.01591 0.01476 1.73888 A12 2.11020 0.00023 0.00000 0.00565 0.00575 2.11595 A13 2.00539 -0.00013 0.00000 -0.00254 -0.00254 2.00286 A14 1.55718 -0.00014 0.00000 -0.01800 -0.01799 1.53918 A15 2.11142 0.00025 0.00000 0.00522 0.00507 2.11650 A16 2.06491 0.00017 0.00000 0.00322 0.00314 2.06805 A17 2.09301 -0.00042 0.00000 -0.01042 -0.01033 2.08269 A18 1.56782 -0.00019 0.00000 0.00866 0.00894 1.57676 A19 1.59583 0.00019 0.00000 -0.02317 -0.02317 1.57265 A20 1.91455 -0.00004 0.00000 0.00446 0.00372 1.91827 A21 1.35359 -0.00015 0.00000 0.03921 0.03976 1.39335 A22 1.35825 0.00011 0.00000 -0.04888 -0.04816 1.31009 A23 2.34438 0.00001 0.00000 0.00056 -0.00229 2.34209 A24 2.01044 0.00004 0.00000 0.00005 -0.00010 2.01034 A25 2.09505 0.00021 0.00000 0.00233 0.00248 2.09753 A26 2.09539 -0.00022 0.00000 0.00168 0.00181 2.09720 A27 1.92096 0.00035 0.00000 0.00230 -0.00017 1.92079 A28 1.58896 -0.00032 0.00000 -0.01650 -0.01539 1.57356 A29 1.57562 -0.00026 0.00000 0.01716 0.01819 1.59381 A30 2.08903 0.00016 0.00000 0.00703 0.00717 2.09619 A31 2.09372 0.00014 0.00000 0.00085 0.00096 2.09468 A32 2.01534 -0.00023 0.00000 -0.01004 -0.01009 2.00525 D1 2.94375 -0.00005 0.00000 0.00933 0.00890 2.95265 D2 1.03720 -0.00024 0.00000 0.00626 0.00567 1.04287 D3 -0.61874 0.00017 0.00000 0.01318 0.01301 -0.60573 D4 -0.02418 0.00009 0.00000 0.01576 0.01572 -0.00847 D5 -1.93073 -0.00010 0.00000 0.01269 0.01248 -1.91825 D6 2.69652 0.00031 0.00000 0.01961 0.01982 2.71634 D7 -0.00634 0.00000 0.00000 0.01376 0.01393 0.00759 D8 -2.96978 0.00008 0.00000 0.02745 0.02805 -2.94173 D9 2.96409 -0.00018 0.00000 0.00713 0.00690 2.97099 D10 0.00065 -0.00010 0.00000 0.02083 0.02103 0.02168 D11 -0.84951 -0.00010 0.00000 -0.08299 -0.08299 -0.93250 D12 -2.98371 -0.00022 0.00000 -0.08394 -0.08402 -3.06773 D13 1.28396 0.00002 0.00000 -0.07406 -0.07395 1.21001 D14 -3.00079 -0.00022 0.00000 -0.09154 -0.09156 -3.09235 D15 1.14820 -0.00034 0.00000 -0.09249 -0.09259 1.05561 D16 -0.86732 -0.00010 0.00000 -0.08261 -0.08252 -0.94984 D17 1.27093 0.00006 0.00000 -0.08207 -0.08209 1.18884 D18 -0.86327 -0.00006 0.00000 -0.08302 -0.08312 -0.94639 D19 -2.87878 0.00017 0.00000 -0.07314 -0.07305 -2.95183 D20 -2.95859 0.00014 0.00000 -0.00152 -0.00069 -2.95928 D21 0.00200 0.00012 0.00000 -0.01402 -0.01355 -0.01154 D22 -1.05123 0.00013 0.00000 0.01527 0.01611 -1.03511 D23 1.90937 0.00011 0.00000 0.00277 0.00325 1.91262 D24 0.59609 -0.00004 0.00000 0.00487 0.00505 0.60114 D25 -2.72650 -0.00006 0.00000 -0.00764 -0.00781 -2.73431 D26 3.09226 -0.00010 0.00000 -0.08356 -0.08351 3.00875 D27 -1.18042 -0.00006 0.00000 -0.08348 -0.08366 -1.26408 D28 0.96214 -0.00023 0.00000 -0.09071 -0.09087 0.87127 D29 0.97734 -0.00030 0.00000 -0.08743 -0.08725 0.89009 D30 2.98785 -0.00026 0.00000 -0.08734 -0.08740 2.90045 D31 -1.15278 -0.00044 0.00000 -0.09458 -0.09461 -1.24739 D32 -0.06447 -0.00005 0.00000 0.09961 0.09984 0.03537 D33 1.73892 -0.00014 0.00000 0.08397 0.08396 1.82289 D34 -1.85345 -0.00002 0.00000 0.07604 0.07652 -1.77693 D35 -0.05073 0.00011 0.00000 0.15108 0.15078 0.10005 D36 1.75266 0.00003 0.00000 0.13544 0.13490 1.88757 D37 -1.83971 0.00014 0.00000 0.12751 0.12746 -1.71225 D38 -1.84003 0.00011 0.00000 0.08466 0.08489 -1.75514 D39 -0.03663 0.00003 0.00000 0.06902 0.06901 0.03238 D40 2.65418 0.00014 0.00000 0.06109 0.06156 2.71574 D41 1.74649 0.00005 0.00000 0.07425 0.07406 1.82054 D42 -2.73330 -0.00004 0.00000 0.05861 0.05818 -2.67513 D43 -0.04249 0.00007 0.00000 0.05068 0.05073 0.00824 Item Value Threshold Converged? Maximum Force 0.002107 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.160368 0.001800 NO RMS Displacement 0.045529 0.001200 NO Predicted change in Energy=-1.621758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227209 1.047592 1.257139 2 6 0 0.117122 0.794476 1.060342 3 6 0 -0.895900 3.437131 1.029230 4 6 0 -1.726365 2.353191 1.246053 5 1 0 -1.891812 0.235563 1.593968 6 1 0 -2.758230 2.524610 1.593933 7 1 0 -1.271842 4.457031 1.193868 8 1 0 0.524889 -0.209144 1.245990 9 6 0 0.450759 3.184291 2.654995 10 1 0 1.087775 3.989902 2.261201 11 1 0 -0.332072 3.507284 3.356335 12 6 0 0.914617 1.883262 2.683679 13 1 0 1.934449 1.653339 2.340839 14 1 0 0.495505 1.165489 3.403898 15 1 0 0.721024 1.411781 0.377345 16 1 0 -0.033002 3.368100 0.349236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382036 0.000000 3 C 2.423140 2.830337 0.000000 4 C 1.397808 2.421265 1.382610 0.000000 5 H 1.102062 2.152430 3.400119 2.152386 0.000000 6 H 2.153843 3.397902 2.149386 1.102339 2.447533 7 H 3.410318 3.919357 1.099379 2.153011 4.285467 8 H 2.156237 1.099087 3.919304 3.410822 2.481793 9 C 3.055333 2.892308 2.126154 2.723181 3.912597 10 H 3.876143 3.548941 2.399641 3.410093 4.839235 11 H 3.355291 3.582274 2.395463 2.780158 4.030246 12 C 2.705694 2.111084 2.903391 3.043417 3.431971 13 H 3.396677 2.383274 3.593481 3.884573 4.148274 14 H 2.755035 2.402723 3.568671 3.317173 3.136860 15 H 2.168475 1.101021 2.672347 2.762357 3.112968 16 H 2.763183 2.674276 1.100795 2.168364 3.849328 6 7 8 9 10 6 H 0.000000 7 H 2.470557 0.000000 8 H 4.286414 5.000414 0.000000 9 C 3.443638 2.592704 3.675077 0.000000 10 H 4.169423 2.631578 4.356545 1.099942 0.000000 11 H 3.155623 2.541938 4.358874 1.099558 1.856934 12 C 3.884416 3.691128 2.568463 1.381543 2.155551 13 H 4.830964 4.410955 2.579612 2.154957 2.486508 14 H 3.963582 4.340736 2.558720 2.153698 3.103844 15 H 3.850154 3.729849 1.849435 2.898711 3.214052 16 H 3.112493 1.853078 3.729891 2.363120 2.301823 11 12 13 14 15 11 H 0.000000 12 C 2.155028 0.000000 13 H 3.099267 1.100209 0.000000 14 H 2.484180 1.099804 1.854359 0.000000 15 H 3.791375 2.361980 2.320788 3.044920 0.000000 16 H 3.025138 2.924440 3.282948 3.802864 2.096791 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243176 0.725490 -0.279636 2 6 0 -0.350193 1.417052 0.516823 3 6 0 -0.414802 -1.412519 0.504149 4 6 0 -1.271759 -0.671995 -0.288858 5 1 0 -1.826106 1.266374 -1.042643 6 1 0 -1.858937 -1.180776 -1.070852 7 1 0 -0.333711 -2.499021 0.357281 8 1 0 -0.214739 2.499895 0.386070 9 6 0 1.450648 -0.715642 -0.240828 10 1 0 1.979435 -1.259947 0.555407 11 1 0 1.293499 -1.282100 -1.170051 12 6 0 1.461808 0.665672 -0.263407 13 1 0 2.025293 1.225473 0.497885 14 1 0 1.305569 1.201714 -1.210939 15 1 0 -0.055832 1.038060 1.507764 16 1 0 -0.109629 -1.058028 1.500620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772934 3.8559637 2.4510569 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1851087180 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111714497418 A.U. after 14 cycles Convg = 0.2517D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179731 0.000201249 0.000186628 2 6 0.000306022 0.000022320 -0.000654131 3 6 -0.000739569 -0.001029040 -0.000854727 4 6 0.001171705 0.001295510 0.001144687 5 1 0.000174685 0.000115476 0.000010239 6 1 -0.000058733 -0.000499613 -0.000771885 7 1 0.000535144 -0.000368980 0.000446076 8 1 -0.000567591 -0.000103618 0.000160122 9 6 -0.001341722 0.001197387 -0.000110226 10 1 0.000219750 -0.000071245 0.000030071 11 1 -0.000024919 -0.000134027 0.000160822 12 6 0.001086589 -0.001097505 0.001038832 13 1 0.000178793 0.000209471 -0.000504242 14 1 -0.000289365 0.000056859 0.000146134 15 1 -0.000236115 0.000157487 -0.000209378 16 1 -0.000234944 0.000048268 -0.000219021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341722 RMS 0.000589456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001251116 RMS 0.000264253 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 21 22 24 25 26 27 29 30 31 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10062 0.00138 0.00951 0.01112 0.01415 Eigenvalues --- 0.01808 0.01912 0.02459 0.02691 0.02880 Eigenvalues --- 0.03160 0.03706 0.03755 0.04510 0.04700 Eigenvalues --- 0.05015 0.05696 0.06121 0.06699 0.06772 Eigenvalues --- 0.07212 0.07891 0.08830 0.09355 0.10583 Eigenvalues --- 0.11684 0.14562 0.18882 0.31072 0.31183 Eigenvalues --- 0.31782 0.32065 0.33354 0.34171 0.35622 Eigenvalues --- 0.38950 0.40080 0.41441 0.44878 0.57907 Eigenvalues --- 0.59394 0.69622 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R7 1 -0.64605 -0.48576 -0.20980 -0.16133 0.14554 R1 D6 D42 D3 D25 1 0.14272 -0.13987 0.13495 -0.13021 0.12977 RFO step: Lambda0=1.006778999D-06 Lambda=-1.17365066D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01527979 RMS(Int)= 0.00015085 Iteration 2 RMS(Cart)= 0.00017223 RMS(Int)= 0.00006583 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61167 -0.00034 0.00000 -0.00045 -0.00041 2.61126 R2 2.64147 -0.00043 0.00000 -0.00062 -0.00059 2.64088 R3 2.08260 -0.00019 0.00000 -0.00037 -0.00037 2.08223 R4 2.07697 -0.00009 0.00000 -0.00037 -0.00037 2.07661 R5 3.98937 0.00045 0.00000 0.01531 0.01534 4.00471 R6 2.08063 0.00009 0.00000 -0.00045 -0.00045 2.08018 R7 2.61276 -0.00125 0.00000 -0.00154 -0.00154 2.61122 R8 2.07752 -0.00019 0.00000 -0.00108 -0.00103 2.07649 R9 4.01785 0.00030 0.00000 -0.01170 -0.01182 4.00603 R10 2.08020 -0.00005 0.00000 -0.00008 -0.00008 2.08013 R11 2.08312 -0.00027 0.00000 -0.00094 -0.00094 2.08217 R12 4.89950 -0.00042 0.00000 -0.02946 -0.02942 4.87008 R13 2.07859 0.00006 0.00000 0.00053 0.00053 2.07912 R14 2.07786 0.00008 0.00000 0.00015 0.00015 2.07802 R15 2.61074 0.00100 0.00000 0.00277 0.00274 2.61348 R16 2.07909 0.00028 0.00000 0.00002 0.00002 2.07911 R17 2.07833 0.00017 0.00000 -0.00035 -0.00035 2.07798 A1 2.11448 0.00010 0.00000 0.00050 0.00055 2.11503 A2 2.08883 -0.00011 0.00000 -0.00055 -0.00058 2.08825 A3 2.06609 0.00003 0.00000 0.00028 0.00025 2.06635 A4 2.09910 -0.00019 0.00000 -0.00464 -0.00465 2.09445 A5 1.73504 -0.00013 0.00000 -0.00126 -0.00135 1.73368 A6 2.11668 -0.00014 0.00000 -0.00062 -0.00059 2.11609 A7 1.77308 0.00002 0.00000 0.00072 0.00078 1.77387 A8 1.99682 0.00026 0.00000 0.00578 0.00578 2.00260 A9 1.55144 0.00034 0.00000 -0.00012 -0.00012 1.55132 A10 2.09257 0.00009 0.00000 0.00173 0.00164 2.09421 A11 1.73888 -0.00013 0.00000 -0.00433 -0.00446 1.73443 A12 2.11595 0.00002 0.00000 0.00036 0.00037 2.11633 A13 2.00286 -0.00005 0.00000 -0.00050 -0.00042 2.00243 A14 1.53918 0.00034 0.00000 0.01166 0.01166 1.55084 A15 2.11650 0.00015 0.00000 -0.00128 -0.00130 2.11520 A16 2.06805 -0.00050 0.00000 -0.00173 -0.00178 2.06627 A17 2.08269 0.00042 0.00000 0.00543 0.00540 2.08809 A18 1.57676 0.00009 0.00000 -0.00254 -0.00247 1.57429 A19 1.57265 0.00007 0.00000 0.01256 0.01253 1.58519 A20 1.91827 -0.00003 0.00000 0.00054 0.00046 1.91873 A21 1.39335 0.00009 0.00000 -0.01234 -0.01230 1.38105 A22 1.31009 0.00007 0.00000 0.01792 0.01799 1.32808 A23 2.34209 0.00000 0.00000 0.00574 0.00547 2.34755 A24 2.01034 0.00013 0.00000 0.00189 0.00186 2.01220 A25 2.09753 -0.00016 0.00000 -0.00351 -0.00348 2.09405 A26 2.09720 -0.00001 0.00000 -0.00248 -0.00252 2.09468 A27 1.92079 -0.00048 0.00000 -0.00168 -0.00193 1.91885 A28 1.57356 0.00014 0.00000 -0.00006 0.00006 1.57362 A29 1.59381 0.00027 0.00000 -0.00750 -0.00741 1.58640 A30 2.09619 -0.00001 0.00000 -0.00211 -0.00212 2.09407 A31 2.09468 -0.00013 0.00000 -0.00027 -0.00026 2.09443 A32 2.00525 0.00020 0.00000 0.00692 0.00689 2.01214 D1 2.95265 0.00021 0.00000 -0.00102 -0.00108 2.95157 D2 1.04287 0.00035 0.00000 0.00073 0.00064 1.04351 D3 -0.60573 0.00006 0.00000 0.00178 0.00175 -0.60398 D4 -0.00847 0.00005 0.00000 -0.00254 -0.00255 -0.01101 D5 -1.91825 0.00020 0.00000 -0.00080 -0.00082 -1.91907 D6 2.71634 -0.00010 0.00000 0.00026 0.00028 2.71662 D7 0.00759 0.00011 0.00000 -0.00766 -0.00764 -0.00005 D8 -2.94173 -0.00037 0.00000 -0.02266 -0.02257 -2.96430 D9 2.97099 0.00025 0.00000 -0.00624 -0.00627 2.96472 D10 0.02168 -0.00023 0.00000 -0.02124 -0.02120 0.00047 D11 -0.93250 0.00005 0.00000 0.02554 0.02549 -0.90701 D12 -3.06773 0.00011 0.00000 0.02825 0.02823 -3.03950 D13 1.21001 -0.00010 0.00000 0.02144 0.02142 1.23143 D14 -3.09235 0.00030 0.00000 0.03074 0.03071 -3.06164 D15 1.05561 0.00036 0.00000 0.03345 0.03344 1.08905 D16 -0.94984 0.00015 0.00000 0.02663 0.02664 -0.92320 D17 1.18884 -0.00004 0.00000 0.02479 0.02476 1.21360 D18 -0.94639 0.00001 0.00000 0.02750 0.02750 -0.91889 D19 -2.95183 -0.00019 0.00000 0.02069 0.02069 -2.93114 D20 -2.95928 0.00010 0.00000 0.00824 0.00833 -2.95094 D21 -0.01154 0.00048 0.00000 0.02259 0.02266 0.01112 D22 -1.03511 -0.00038 0.00000 -0.00730 -0.00720 -1.04231 D23 1.91262 0.00000 0.00000 0.00705 0.00713 1.91975 D24 0.60114 -0.00006 0.00000 0.00395 0.00397 0.60512 D25 -2.73431 0.00033 0.00000 0.01830 0.01830 -2.71601 D26 3.00875 0.00001 0.00000 0.02609 0.02609 3.03484 D27 -1.26408 0.00014 0.00000 0.02807 0.02803 -1.23604 D28 0.87127 0.00016 0.00000 0.03089 0.03084 0.90211 D29 0.89009 -0.00006 0.00000 0.02392 0.02393 0.91402 D30 2.90045 0.00007 0.00000 0.02589 0.02587 2.92632 D31 -1.24739 0.00009 0.00000 0.02872 0.02868 -1.21871 D32 0.03537 0.00001 0.00000 -0.03267 -0.03259 0.00279 D33 1.82289 -0.00014 0.00000 -0.03493 -0.03487 1.78802 D34 -1.77693 0.00006 0.00000 -0.02189 -0.02177 -1.79871 D35 0.10005 -0.00004 0.00000 -0.04753 -0.04765 0.05240 D36 1.88757 -0.00018 0.00000 -0.04979 -0.04994 1.83763 D37 -1.71225 0.00002 0.00000 -0.03674 -0.03684 -1.74910 D38 -1.75514 0.00000 0.00000 -0.02807 -0.02805 -1.78318 D39 0.03238 -0.00015 0.00000 -0.03034 -0.03033 0.00205 D40 2.71574 0.00005 0.00000 -0.01729 -0.01724 2.69851 D41 1.82054 0.00007 0.00000 -0.01773 -0.01775 1.80280 D42 -2.67513 -0.00008 0.00000 -0.01999 -0.02003 -2.69516 D43 0.00824 0.00012 0.00000 -0.00694 -0.00694 0.00130 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.048733 0.001800 NO RMS Displacement 0.015268 0.001200 NO Predicted change in Energy=-5.975946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229607 1.050091 1.262641 2 6 0 0.112190 0.788915 1.060688 3 6 0 -0.886341 3.435160 1.025630 4 6 0 -1.722886 2.357519 1.245278 5 1 0 -1.896156 0.243134 1.607093 6 1 0 -2.759152 2.530906 1.577148 7 1 0 -1.252612 4.457684 1.192123 8 1 0 0.511372 -0.216601 1.253456 9 6 0 0.437982 3.183392 2.661711 10 1 0 1.068071 4.001779 2.282601 11 1 0 -0.350179 3.485203 3.366635 12 6 0 0.923919 1.888710 2.680117 13 1 0 1.941050 1.678012 2.317449 14 1 0 0.521294 1.160465 3.398948 15 1 0 0.715341 1.399723 0.371597 16 1 0 -0.024575 3.359806 0.344937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381817 0.000000 3 C 2.421272 2.828587 0.000000 4 C 1.397495 2.421176 1.381797 0.000000 5 H 1.101868 2.151718 3.398066 2.152104 0.000000 6 H 2.152031 3.397922 2.151574 1.101839 2.445314 7 H 3.408400 3.916609 1.098832 2.152830 4.283547 8 H 2.153044 1.098894 3.916741 3.408528 2.476410 9 C 3.047823 2.898782 2.119901 2.712508 3.899427 10 H 3.877126 3.567811 2.391811 3.401334 4.834290 11 H 3.336159 3.577869 2.402141 2.766975 3.999630 12 C 2.711125 2.119199 2.899289 3.046986 3.436877 13 H 3.399996 2.390538 3.570785 3.877591 4.157840 14 H 2.764353 2.402681 3.576075 3.332803 3.145840 15 H 2.167723 1.100783 2.671356 2.761456 3.111923 16 H 2.762076 2.672168 1.100755 2.167822 3.848310 6 7 8 9 10 6 H 0.000000 7 H 2.475961 0.000000 8 H 4.283678 4.996433 0.000000 9 C 3.438559 2.577134 3.680831 0.000000 10 H 4.160381 2.604335 4.377646 1.100225 0.000000 11 H 3.148984 2.547274 4.348695 1.099639 1.858336 12 C 3.897945 3.681174 2.576411 1.382994 2.154962 13 H 4.833982 4.380915 2.601081 2.154971 2.482580 14 H 3.994796 4.346087 2.549421 2.154691 3.101333 15 H 3.847730 3.727898 1.852507 2.915994 3.247622 16 H 3.111805 1.852333 3.728717 2.369076 2.315285 11 12 13 14 15 11 H 0.000000 12 C 2.154860 0.000000 13 H 3.101043 1.100217 0.000000 14 H 2.482925 1.099621 1.858280 0.000000 15 H 3.801948 2.368940 2.316494 3.042984 0.000000 16 H 3.041776 2.918361 3.253139 3.802901 2.095258 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.254910 0.699412 -0.286337 2 6 0 -0.383056 1.414119 0.512713 3 6 0 -0.384615 -1.414468 0.511573 4 6 0 -1.255652 -0.698083 -0.286833 5 1 0 -1.842841 1.223951 -1.056602 6 1 0 -1.843783 -1.221362 -1.057761 7 1 0 -0.273751 -2.498315 0.368692 8 1 0 -0.271160 2.498116 0.371307 9 6 0 1.456614 -0.691854 -0.251110 10 1 0 2.000762 -1.240370 0.532170 11 1 0 1.302350 -1.243241 -1.189929 12 6 0 1.455996 0.691139 -0.252919 13 1 0 2.001245 1.242206 0.527791 14 1 0 1.299996 1.239681 -1.193096 15 1 0 -0.088661 1.046502 1.507657 16 1 0 -0.090423 -1.048756 1.507247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764312 3.8572813 2.4535832 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1943449309 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654853116 A.U. after 12 cycles Convg = 0.5487D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009021 -0.000023937 -0.000009855 2 6 0.000004924 -0.000030530 -0.000039678 3 6 -0.000008901 0.000013965 -0.000078835 4 6 0.000015169 0.000014725 0.000068332 5 1 0.000012321 0.000013951 -0.000001374 6 1 -0.000013269 -0.000003605 -0.000001088 7 1 -0.000001741 0.000045296 0.000022831 8 1 -0.000003860 0.000004231 0.000006797 9 6 0.000034397 -0.000154788 -0.000004195 10 1 -0.000030621 -0.000001030 0.000005177 11 1 -0.000000258 -0.000007320 -0.000029747 12 6 -0.000018475 0.000187353 0.000037453 13 1 -0.000009413 -0.000019390 -0.000017769 14 1 0.000003020 -0.000014037 -0.000006794 15 1 0.000002319 0.000004402 0.000019507 16 1 0.000023408 -0.000029286 0.000029238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187353 RMS 0.000042251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134599 RMS 0.000018554 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 18 19 21 22 25 26 27 29 30 31 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10043 0.00135 0.00944 0.01051 0.01400 Eigenvalues --- 0.01824 0.01886 0.02508 0.02686 0.02849 Eigenvalues --- 0.03139 0.03691 0.03759 0.04529 0.04712 Eigenvalues --- 0.05016 0.05708 0.06177 0.06674 0.06790 Eigenvalues --- 0.07208 0.07906 0.08820 0.09338 0.10686 Eigenvalues --- 0.11675 0.14557 0.18912 0.31072 0.31183 Eigenvalues --- 0.31786 0.32064 0.33356 0.34172 0.35664 Eigenvalues --- 0.38951 0.40097 0.41450 0.44964 0.58171 Eigenvalues --- 0.59464 0.69752 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R7 1 -0.64350 -0.48690 -0.20895 -0.16117 0.14414 R1 D6 D42 D40 D25 1 0.14287 -0.13646 0.13495 -0.13227 0.13150 RFO step: Lambda0=1.454832232D-08 Lambda=-4.65007595D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139043 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 0.00000 0.00000 0.00007 0.00007 2.61133 R2 2.64088 0.00001 0.00000 -0.00005 -0.00005 2.64083 R3 2.08223 -0.00002 0.00000 -0.00005 -0.00005 2.08218 R4 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R5 4.00471 0.00001 0.00000 0.00033 0.00033 4.00503 R6 2.08018 -0.00001 0.00000 -0.00004 -0.00004 2.08014 R7 2.61122 0.00001 0.00000 0.00015 0.00015 2.61136 R8 2.07649 0.00004 0.00000 0.00008 0.00008 2.07657 R9 4.00603 -0.00002 0.00000 -0.00131 -0.00131 4.00472 R10 2.08013 0.00000 0.00000 0.00001 0.00001 2.08013 R11 2.08217 0.00001 0.00000 0.00001 0.00001 2.08218 R12 4.87008 0.00000 0.00000 -0.00128 -0.00128 4.86879 R13 2.07912 -0.00002 0.00000 -0.00002 -0.00002 2.07911 R14 2.07802 -0.00002 0.00000 -0.00001 -0.00001 2.07801 R15 2.61348 -0.00013 0.00000 -0.00020 -0.00020 2.61328 R16 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07910 R17 2.07798 0.00000 0.00000 0.00003 0.00003 2.07801 A1 2.11503 0.00000 0.00000 0.00007 0.00007 2.11510 A2 2.08825 0.00000 0.00000 -0.00004 -0.00005 2.08821 A3 2.06635 0.00000 0.00000 -0.00004 -0.00004 2.06631 A4 2.09445 0.00000 0.00000 -0.00005 -0.00005 2.09440 A5 1.73368 -0.00002 0.00000 0.00014 0.00013 1.73382 A6 2.11609 0.00001 0.00000 0.00009 0.00009 2.11618 A7 1.77387 0.00001 0.00000 0.00012 0.00012 1.77398 A8 2.00260 0.00000 0.00000 0.00002 0.00002 2.00262 A9 1.55132 -0.00001 0.00000 -0.00041 -0.00041 1.55091 A10 2.09421 0.00001 0.00000 0.00014 0.00014 2.09435 A11 1.73443 -0.00002 0.00000 -0.00060 -0.00060 1.73383 A12 2.11633 0.00000 0.00000 -0.00020 -0.00020 2.11613 A13 2.00243 0.00001 0.00000 0.00025 0.00025 2.00268 A14 1.55084 -0.00001 0.00000 0.00024 0.00024 1.55108 A15 2.11520 -0.00001 0.00000 -0.00011 -0.00011 2.11509 A16 2.06627 0.00000 0.00000 0.00007 0.00007 2.06634 A17 2.08809 0.00001 0.00000 0.00010 0.00010 2.08819 A18 1.57429 -0.00002 0.00000 -0.00049 -0.00049 1.57380 A19 1.58519 -0.00002 0.00000 0.00066 0.00066 1.58584 A20 1.91873 0.00003 0.00000 0.00008 0.00008 1.91881 A21 1.38105 -0.00002 0.00000 -0.00155 -0.00155 1.37950 A22 1.32808 -0.00002 0.00000 0.00141 0.00141 1.32949 A23 2.34755 0.00003 0.00000 0.00035 0.00035 2.34790 A24 2.01220 0.00000 0.00000 -0.00018 -0.00018 2.01202 A25 2.09405 0.00000 0.00000 0.00019 0.00019 2.09424 A26 2.09468 0.00000 0.00000 -0.00013 -0.00013 2.09455 A27 1.91885 0.00001 0.00000 0.00006 0.00006 1.91891 A28 1.57362 -0.00001 0.00000 0.00020 0.00020 1.57383 A29 1.58640 -0.00001 0.00000 -0.00076 -0.00076 1.58564 A30 2.09407 0.00001 0.00000 0.00018 0.00018 2.09426 A31 2.09443 0.00001 0.00000 0.00015 0.00015 2.09457 A32 2.01214 -0.00001 0.00000 -0.00014 -0.00014 2.01200 D1 2.95157 -0.00001 0.00000 -0.00037 -0.00037 2.95121 D2 1.04351 -0.00001 0.00000 -0.00058 -0.00058 1.04293 D3 -0.60398 0.00001 0.00000 -0.00020 -0.00020 -0.60417 D4 -0.01101 -0.00001 0.00000 -0.00028 -0.00028 -0.01130 D5 -1.91907 -0.00001 0.00000 -0.00050 -0.00050 -1.91957 D6 2.71662 0.00002 0.00000 -0.00012 -0.00012 2.71651 D7 -0.00005 0.00001 0.00000 0.00003 0.00003 -0.00002 D8 -2.96430 0.00000 0.00000 -0.00038 -0.00038 -2.96467 D9 2.96472 0.00000 0.00000 -0.00005 -0.00005 2.96467 D10 0.00047 -0.00001 0.00000 -0.00046 -0.00046 0.00002 D11 -0.90701 0.00000 0.00000 0.00256 0.00256 -0.90445 D12 -3.03950 -0.00001 0.00000 0.00226 0.00226 -3.03724 D13 1.23143 0.00000 0.00000 0.00240 0.00240 1.23384 D14 -3.06164 0.00000 0.00000 0.00253 0.00253 -3.05911 D15 1.08905 0.00000 0.00000 0.00223 0.00223 1.09128 D16 -0.92320 0.00001 0.00000 0.00237 0.00237 -0.92083 D17 1.21360 0.00000 0.00000 0.00259 0.00259 1.21619 D18 -0.91889 0.00000 0.00000 0.00229 0.00229 -0.91661 D19 -2.93114 0.00000 0.00000 0.00243 0.00243 -2.92871 D20 -2.95094 0.00001 0.00000 -0.00035 -0.00035 -2.95129 D21 0.01112 0.00002 0.00000 0.00006 0.00006 0.01117 D22 -1.04231 0.00000 0.00000 -0.00080 -0.00080 -1.04311 D23 1.91975 0.00001 0.00000 -0.00039 -0.00039 1.91936 D24 0.60512 -0.00003 0.00000 -0.00093 -0.00093 0.60418 D25 -2.71601 -0.00003 0.00000 -0.00052 -0.00052 -2.71653 D26 3.03484 0.00001 0.00000 0.00283 0.00283 3.03767 D27 -1.23604 0.00001 0.00000 0.00265 0.00265 -1.23339 D28 0.90211 0.00001 0.00000 0.00282 0.00282 0.90493 D29 0.91402 0.00001 0.00000 0.00304 0.00304 0.91706 D30 2.92632 0.00001 0.00000 0.00286 0.00286 2.92918 D31 -1.21871 0.00001 0.00000 0.00302 0.00302 -1.21568 D32 0.00279 0.00000 0.00000 -0.00306 -0.00306 -0.00028 D33 1.78802 -0.00001 0.00000 -0.00267 -0.00267 1.78535 D34 -1.79871 0.00000 0.00000 -0.00222 -0.00222 -1.80093 D35 0.05240 0.00000 0.00000 -0.00462 -0.00462 0.04778 D36 1.83763 -0.00001 0.00000 -0.00423 -0.00423 1.83340 D37 -1.74910 0.00000 0.00000 -0.00378 -0.00378 -1.75288 D38 -1.78318 0.00000 0.00000 -0.00259 -0.00259 -1.78577 D39 0.00205 -0.00001 0.00000 -0.00220 -0.00220 -0.00015 D40 2.69851 0.00000 0.00000 -0.00175 -0.00175 2.69675 D41 1.80280 0.00000 0.00000 -0.00225 -0.00225 1.80055 D42 -2.69516 -0.00001 0.00000 -0.00186 -0.00186 -2.69701 D43 0.00130 0.00000 0.00000 -0.00141 -0.00141 -0.00010 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004659 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-2.252549D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229906 1.050342 1.262974 2 6 0 0.111783 0.788452 1.060959 3 6 0 -0.885488 3.435152 1.025324 4 6 0 -1.722626 2.357950 1.245357 5 1 0 -1.896752 0.243801 1.607747 6 1 0 -2.758902 2.531879 1.576931 7 1 0 -1.251179 4.458023 1.191246 8 1 0 0.510505 -0.217131 1.254276 9 6 0 0.436817 3.183118 2.662097 10 1 0 1.065831 4.002996 2.284453 11 1 0 -0.352098 3.482917 3.367029 12 6 0 0.924608 1.889232 2.679395 13 1 0 1.941544 1.679943 2.315378 14 1 0 0.523759 1.159904 3.398143 15 1 0 0.715196 1.398618 0.371562 16 1 0 -0.023382 3.358701 0.345178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381855 0.000000 3 C 2.421243 2.828576 0.000000 4 C 1.397469 2.421235 1.381875 0.000000 5 H 1.101844 2.151705 3.398028 2.152039 0.000000 6 H 2.152057 3.398028 2.151708 1.101845 2.445313 7 H 3.408502 3.916681 1.098874 2.153021 4.283679 8 H 2.153043 1.098885 3.916681 3.408517 2.476345 9 C 3.047006 2.898916 2.119207 2.711319 3.898306 10 H 3.877111 3.569375 2.390711 3.400204 4.833878 11 H 3.333919 3.576770 2.402159 2.765030 3.996612 12 C 2.711442 2.119372 2.898667 3.046968 3.437434 13 H 3.400301 2.390889 3.568909 3.876954 4.158817 14 H 2.765193 2.402109 3.576731 3.334074 3.147005 15 H 2.167794 1.100763 2.671529 2.761667 3.111917 16 H 2.761624 2.671477 1.100759 2.167776 3.847882 6 7 8 9 10 6 H 0.000000 7 H 2.476290 0.000000 8 H 4.283711 4.996455 0.000000 9 C 3.437197 2.576455 3.680908 0.000000 10 H 4.158528 2.602054 4.379397 1.100215 0.000000 11 H 3.146686 2.548178 4.347202 1.099634 1.858219 12 C 3.898291 3.680669 2.576667 1.382888 2.154976 13 H 4.833765 4.378913 2.602441 2.154982 2.482822 14 H 3.996873 4.347228 2.548051 2.154697 3.101181 15 H 3.847928 3.728065 1.852492 2.916931 3.250366 16 H 3.111899 1.852518 3.728011 2.368697 2.315661 11 12 13 14 15 11 H 0.000000 12 C 2.154681 0.000000 13 H 3.101206 1.100212 0.000000 14 H 2.482838 1.099635 1.858207 0.000000 15 H 3.802136 2.368681 2.315490 3.042010 0.000000 16 H 3.042214 2.916607 3.249746 3.801929 2.094783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255574 0.697951 -0.286653 2 6 0 -0.384661 1.414120 0.512182 3 6 0 -0.382768 -1.414455 0.512328 4 6 0 -1.254657 -0.699518 -0.286579 5 1 0 -1.843986 1.221432 -1.057236 6 1 0 -1.842360 -1.223880 -1.057106 7 1 0 -0.270648 -2.498330 0.370309 8 1 0 -0.273872 2.498124 0.370028 9 6 0 1.456429 -0.690609 -0.252161 10 1 0 2.001533 -1.240352 0.529580 11 1 0 1.301402 -1.240551 -1.191696 12 6 0 1.455641 0.692279 -0.251999 13 1 0 1.999992 1.242470 0.529947 14 1 0 1.300088 1.242287 -1.191409 15 1 0 -0.090003 1.047495 1.507392 16 1 0 -0.088616 -1.047288 1.507483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764053 3.8582481 2.4540550 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1991564806 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654648852 A.U. after 11 cycles Convg = 0.2543D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013923 -0.000015011 0.000000379 2 6 -0.000009877 0.000000917 -0.000009773 3 6 -0.000023601 -0.000025127 -0.000006781 4 6 0.000006447 0.000030689 -0.000001967 5 1 0.000002374 -0.000001897 0.000001331 6 1 0.000001074 0.000000298 -0.000000694 7 1 -0.000000771 0.000008571 0.000000861 8 1 -0.000001449 0.000000240 0.000002846 9 6 -0.000000069 0.000007437 0.000002574 10 1 0.000002185 0.000003812 0.000001871 11 1 -0.000000585 0.000002799 0.000001552 12 6 0.000006431 -0.000014846 0.000012397 13 1 0.000003289 -0.000000736 0.000000541 14 1 -0.000000102 -0.000000434 0.000000425 15 1 -0.000002779 0.000002849 -0.000002448 16 1 0.000003511 0.000000440 -0.000003111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030689 RMS 0.000008538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020917 RMS 0.000004141 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 18 19 21 22 25 26 27 29 30 31 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10001 0.00139 0.00929 0.01047 0.01350 Eigenvalues --- 0.01837 0.01860 0.02516 0.02674 0.02842 Eigenvalues --- 0.03120 0.03673 0.03747 0.04534 0.04718 Eigenvalues --- 0.05015 0.05712 0.06197 0.06666 0.06796 Eigenvalues --- 0.07208 0.07929 0.08808 0.09332 0.10778 Eigenvalues --- 0.11697 0.14555 0.18864 0.31072 0.31184 Eigenvalues --- 0.31789 0.32063 0.33362 0.34173 0.35669 Eigenvalues --- 0.38951 0.40123 0.41460 0.45083 0.58335 Eigenvalues --- 0.59543 0.69894 Eigenvectors required to have negative eigenvalues: R5 R9 R12 R2 R7 1 -0.64256 -0.48603 -0.20798 -0.16151 0.14379 R1 D6 D42 D25 D40 1 0.14256 -0.13880 0.13667 0.13273 -0.13161 RFO step: Lambda0=2.329428032D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011743 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 -0.00001 0.00000 0.00001 0.00001 2.61134 R2 2.64083 0.00002 0.00000 0.00002 0.00002 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R5 4.00503 0.00001 0.00000 -0.00018 -0.00018 4.00485 R6 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R7 2.61136 -0.00002 0.00000 -0.00003 -0.00003 2.61134 R8 2.07657 0.00001 0.00000 0.00002 0.00002 2.07659 R9 4.00472 0.00001 0.00000 0.00010 0.00010 4.00482 R10 2.08013 0.00000 0.00000 0.00001 0.00001 2.08014 R11 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08218 R12 4.86879 0.00000 0.00000 0.00010 0.00010 4.86889 R13 2.07911 0.00000 0.00000 0.00001 0.00001 2.07911 R14 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R15 2.61328 0.00002 0.00000 0.00005 0.00005 2.61333 R16 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R17 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.11510 0.00000 0.00000 -0.00002 -0.00002 2.11508 A2 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A3 2.06631 0.00000 0.00000 0.00003 0.00003 2.06634 A4 2.09440 0.00000 0.00000 -0.00003 -0.00003 2.09438 A5 1.73382 0.00000 0.00000 -0.00003 -0.00003 1.73379 A6 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A7 1.77398 0.00000 0.00000 -0.00005 -0.00005 1.77394 A8 2.00262 0.00000 0.00000 0.00003 0.00003 2.00264 A9 1.55091 0.00000 0.00000 0.00015 0.00015 1.55106 A10 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A11 1.73383 0.00000 0.00000 -0.00002 -0.00002 1.73380 A12 2.11613 0.00000 0.00000 0.00001 0.00001 2.11614 A13 2.00268 0.00000 0.00000 -0.00003 -0.00003 2.00265 A14 1.55108 0.00000 0.00000 0.00001 0.00001 1.55109 A15 2.11509 0.00000 0.00000 -0.00001 -0.00001 2.11507 A16 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A17 2.08819 0.00000 0.00000 0.00001 0.00001 2.08819 A18 1.57380 0.00000 0.00000 0.00007 0.00007 1.57387 A19 1.58584 0.00000 0.00000 -0.00007 -0.00007 1.58578 A20 1.91881 0.00000 0.00000 0.00003 0.00003 1.91883 A21 1.37950 0.00000 0.00000 0.00011 0.00011 1.37961 A22 1.32949 0.00000 0.00000 -0.00010 -0.00010 1.32938 A23 2.34790 0.00000 0.00000 0.00002 0.00002 2.34792 A24 2.01202 0.00000 0.00000 -0.00002 -0.00002 2.01200 A25 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A26 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A27 1.91891 -0.00001 0.00000 -0.00005 -0.00005 1.91886 A28 1.57383 0.00000 0.00000 0.00005 0.00005 1.57388 A29 1.58564 0.00000 0.00000 0.00012 0.00012 1.58576 A30 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09423 A31 2.09457 0.00000 0.00000 -0.00003 -0.00003 2.09454 A32 2.01200 0.00000 0.00000 0.00001 0.00001 2.01201 D1 2.95121 0.00000 0.00000 0.00005 0.00005 2.95126 D2 1.04293 0.00001 0.00000 0.00014 0.00014 1.04308 D3 -0.60417 0.00000 0.00000 -0.00001 -0.00001 -0.60418 D4 -0.01130 0.00000 0.00000 0.00007 0.00007 -0.01122 D5 -1.91957 0.00000 0.00000 0.00016 0.00016 -1.91941 D6 2.71651 0.00000 0.00000 0.00001 0.00001 2.71652 D7 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D8 -2.96467 0.00000 0.00000 -0.00001 -0.00001 -2.96468 D9 2.96467 0.00000 0.00000 -0.00003 -0.00003 2.96463 D10 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D11 -0.90445 0.00000 0.00000 -0.00026 -0.00026 -0.90470 D12 -3.03724 0.00000 0.00000 -0.00024 -0.00024 -3.03749 D13 1.23384 0.00000 0.00000 -0.00025 -0.00025 1.23359 D14 -3.05911 0.00000 0.00000 -0.00020 -0.00020 -3.05932 D15 1.09128 0.00000 0.00000 -0.00019 -0.00019 1.09109 D16 -0.92083 0.00000 0.00000 -0.00020 -0.00020 -0.92102 D17 1.21619 0.00000 0.00000 -0.00026 -0.00026 1.21593 D18 -0.91661 0.00000 0.00000 -0.00025 -0.00025 -0.91685 D19 -2.92871 0.00000 0.00000 -0.00026 -0.00026 -2.92897 D20 -2.95129 0.00000 0.00000 0.00005 0.00005 -2.95124 D21 0.01117 0.00000 0.00000 0.00005 0.00005 0.01123 D22 -1.04311 0.00000 0.00000 0.00005 0.00005 -1.04306 D23 1.91936 0.00000 0.00000 0.00005 0.00005 1.91940 D24 0.60418 0.00000 0.00000 0.00005 0.00005 0.60424 D25 -2.71653 0.00000 0.00000 0.00005 0.00005 -2.71648 D26 3.03767 0.00000 0.00000 -0.00014 -0.00014 3.03753 D27 -1.23339 0.00000 0.00000 -0.00015 -0.00015 -1.23354 D28 0.90493 0.00000 0.00000 -0.00017 -0.00017 0.90475 D29 0.91706 0.00000 0.00000 -0.00015 -0.00015 0.91691 D30 2.92918 0.00000 0.00000 -0.00016 -0.00016 2.92902 D31 -1.21568 0.00000 0.00000 -0.00018 -0.00018 -1.21587 D32 -0.00028 0.00000 0.00000 0.00024 0.00024 -0.00003 D33 1.78535 0.00000 0.00000 0.00026 0.00026 1.78560 D34 -1.80093 0.00000 0.00000 0.00015 0.00015 -1.80079 D35 0.04778 0.00000 0.00000 0.00033 0.00033 0.04811 D36 1.83340 0.00000 0.00000 0.00035 0.00035 1.83375 D37 -1.75288 0.00000 0.00000 0.00024 0.00024 -1.75264 D38 -1.78577 0.00000 0.00000 0.00013 0.00013 -1.78564 D39 -0.00015 0.00000 0.00000 0.00015 0.00015 -0.00001 D40 2.69675 0.00000 0.00000 0.00004 0.00004 2.69679 D41 1.80055 0.00000 0.00000 0.00018 0.00018 1.80073 D42 -2.69701 0.00000 0.00000 0.00019 0.00019 -2.69682 D43 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000414 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-3.535230D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1194 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1192 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,9) 2.5765 -DE/DX = 0.0 ! ! R13 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1863 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6456 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3908 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0005 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3405 -DE/DX = 0.0 ! ! A6 A(1,2,15) 121.2483 -DE/DX = 0.0 ! ! A7 A(8,2,12) 101.6418 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.7414 -DE/DX = 0.0 ! ! A9 A(12,2,15) 88.8608 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9976 -DE/DX = 0.0 ! ! A11 A(4,3,9) 99.3409 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.2452 -DE/DX = 0.0 ! ! A13 A(7,3,16) 114.7451 -DE/DX = 0.0 ! ! A14 A(9,3,16) 88.8703 -DE/DX = 0.0 ! ! A15 A(1,4,3) 121.1856 -DE/DX = 0.0 ! ! A16 A(1,4,6) 118.3924 -DE/DX = 0.0 ! ! A17 A(3,4,6) 119.6443 -DE/DX = 0.0 ! ! A18 A(3,9,10) 90.1718 -DE/DX = 0.0 ! ! A19 A(3,9,11) 90.8622 -DE/DX = 0.0 ! ! A20 A(3,9,12) 109.9395 -DE/DX = 0.0 ! ! A21 A(7,9,10) 79.0396 -DE/DX = 0.0 ! ! A22 A(7,9,11) 76.174 -DE/DX = 0.0 ! ! A23 A(7,9,12) 134.525 -DE/DX = 0.0 ! ! A24 A(10,9,11) 115.2801 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.9912 -DE/DX = 0.0 ! ! A26 A(11,9,12) 120.0088 -DE/DX = 0.0 ! ! A27 A(2,12,9) 109.9457 -DE/DX = 0.0 ! ! A28 A(2,12,13) 90.1738 -DE/DX = 0.0 ! ! A29 A(2,12,14) 90.8506 -DE/DX = 0.0 ! ! A30 A(9,12,13) 119.992 -DE/DX = 0.0 ! ! A31 A(9,12,14) 120.0102 -DE/DX = 0.0 ! ! A32 A(13,12,14) 115.2792 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0917 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7557 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -34.6165 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6473 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -109.9833 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 155.6445 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0014 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8632 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.8628 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.001 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -51.8209 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -174.0211 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 70.6938 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.2742 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5256 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.7595 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 69.6826 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -52.5176 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -167.8027 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -169.0966 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) 0.6402 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -59.7659 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 109.971 -DE/DX = 0.0 ! ! D24 D(16,3,4,1) 34.6172 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -155.6459 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 174.0456 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -70.6682 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 51.8485 -DE/DX = 0.0 ! ! D29 D(16,3,9,10) 52.5435 -DE/DX = 0.0 ! ! D30 D(16,3,9,11) 167.8297 -DE/DX = 0.0 ! ! D31 D(16,3,9,12) -69.6536 -DE/DX = 0.0 ! ! D32 D(3,9,12,2) -0.0158 -DE/DX = 0.0 ! ! D33 D(3,9,12,13) 102.2927 -DE/DX = 0.0 ! ! D34 D(3,9,12,14) -103.1858 -DE/DX = 0.0 ! ! D35 D(7,9,12,2) 2.7374 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) 105.0459 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) -100.4326 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.3173 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0088 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.5127 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.164 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.5275 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) -0.006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229906 1.050342 1.262974 2 6 0 0.111783 0.788452 1.060959 3 6 0 -0.885488 3.435152 1.025324 4 6 0 -1.722626 2.357950 1.245357 5 1 0 -1.896752 0.243801 1.607747 6 1 0 -2.758902 2.531879 1.576931 7 1 0 -1.251179 4.458023 1.191246 8 1 0 0.510505 -0.217131 1.254276 9 6 0 0.436817 3.183118 2.662097 10 1 0 1.065831 4.002996 2.284453 11 1 0 -0.352098 3.482917 3.367029 12 6 0 0.924608 1.889232 2.679395 13 1 0 1.941544 1.679943 2.315378 14 1 0 0.523759 1.159904 3.398143 15 1 0 0.715196 1.398618 0.371562 16 1 0 -0.023382 3.358701 0.345178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381855 0.000000 3 C 2.421243 2.828576 0.000000 4 C 1.397469 2.421235 1.381875 0.000000 5 H 1.101844 2.151705 3.398028 2.152039 0.000000 6 H 2.152057 3.398028 2.151708 1.101845 2.445313 7 H 3.408502 3.916681 1.098874 2.153021 4.283679 8 H 2.153043 1.098885 3.916681 3.408517 2.476345 9 C 3.047006 2.898916 2.119207 2.711319 3.898306 10 H 3.877111 3.569375 2.390711 3.400204 4.833878 11 H 3.333919 3.576770 2.402159 2.765030 3.996612 12 C 2.711442 2.119372 2.898667 3.046968 3.437434 13 H 3.400301 2.390889 3.568909 3.876954 4.158817 14 H 2.765193 2.402109 3.576731 3.334074 3.147005 15 H 2.167794 1.100763 2.671529 2.761667 3.111917 16 H 2.761624 2.671477 1.100759 2.167776 3.847882 6 7 8 9 10 6 H 0.000000 7 H 2.476290 0.000000 8 H 4.283711 4.996455 0.000000 9 C 3.437197 2.576455 3.680908 0.000000 10 H 4.158528 2.602054 4.379397 1.100215 0.000000 11 H 3.146686 2.548178 4.347202 1.099634 1.858219 12 C 3.898291 3.680669 2.576667 1.382888 2.154976 13 H 4.833765 4.378913 2.602441 2.154982 2.482822 14 H 3.996873 4.347228 2.548051 2.154697 3.101181 15 H 3.847928 3.728065 1.852492 2.916931 3.250366 16 H 3.111899 1.852518 3.728011 2.368697 2.315661 11 12 13 14 15 11 H 0.000000 12 C 2.154681 0.000000 13 H 3.101206 1.100212 0.000000 14 H 2.482838 1.099635 1.858207 0.000000 15 H 3.802136 2.368681 2.315490 3.042010 0.000000 16 H 3.042214 2.916607 3.249746 3.801929 2.094783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255574 0.697951 -0.286653 2 6 0 -0.384661 1.414120 0.512182 3 6 0 -0.382768 -1.414455 0.512328 4 6 0 -1.254657 -0.699518 -0.286579 5 1 0 -1.843986 1.221432 -1.057236 6 1 0 -1.842360 -1.223880 -1.057106 7 1 0 -0.270648 -2.498330 0.370309 8 1 0 -0.273872 2.498124 0.370028 9 6 0 1.456429 -0.690609 -0.252161 10 1 0 2.001533 -1.240352 0.529580 11 1 0 1.301402 -1.240551 -1.191696 12 6 0 1.455641 0.692279 -0.251999 13 1 0 1.999992 1.242470 0.529947 14 1 0 1.300088 1.242287 -1.191409 15 1 0 -0.090003 1.047495 1.507392 16 1 0 -0.088616 -1.047288 1.507483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764053 3.8582481 2.4540550 ********************************************************************** 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) Virtual (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 -- -1.36475 -1.17081 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165108 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169155 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165132 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878542 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878541 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897615 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897614 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212125 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895373 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891994 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212155 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895381 0.000000 0.000000 0.000000 14 H 0.000000 0.891991 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken atomic charges: 1 1 C -0.165108 2 C -0.169155 3 C -0.169132 4 C -0.165132 5 H 0.121458 6 H 0.121459 7 H 0.102385 8 H 0.102386 9 C -0.212125 10 H 0.104627 11 H 0.108006 12 C -0.212155 13 H 0.104619 14 H 0.108009 15 H 0.109930 16 H 0.109929 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043650 2 C 0.043161 3 C 0.043181 4 C -0.043673 9 C 0.000507 12 C 0.000473 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= 0.0002 Z= 0.1266 Tot= 0.5604 N-N= 1.421991564806D+02 E-N=-2.403659329053D+02 KE=-2.140087822228D+01 1|1|UNPC-CHWS-LAP65|FTS|RAM1|ZDO|C6H10|SL2010|30-Nov-2012|0||# opt=(ca lcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1| C,-1.2299060927,1.0503423069,1.2629739463|C,0.1117825117,0.7884522147, 1.0609594166|C,-0.885488498,3.435152198,1.0253244378|C,-1.7226255512,2 .3579497858,1.245356866|H,-1.8967520994,0.2438010156,1.6077465128|H,-2 .7589019484,2.5318793063,1.5769306789|H,-1.2511785595,4.4580230213,1.1 912458485|H,0.5105048538,-0.2171307681,1.2542763341|C,0.4368174007,3.1 831178702,2.6620974676|H,1.0658308373,4.0029961828,2.2844525657|H,-0.3 52097929,3.4829171198,3.3670291341|C,0.9246084989,1.8892320512,2.67939 54999|H,1.941543531,1.6799430034,2.3153783679|H,0.5237593969,1.1599036 325,3.3981429811|H,0.7151955148,1.3986183298,0.3715617982|H,-0.0233821 071,3.35870105,0.3451783045||Version=EM64W-G09RevC.01|State=1-A|HF=0.1 116546|RMSD=2.543e-009|RMSF=8.538e-006|Dipole=0.1945374,0.0743355,0.07 24182|PG=C01 [X(C6H10)]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 16:48:22 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\DielsAlder\CYCLOHEXENE_OPT_FREQ_AM1_SL2010.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2299060927,1.0503423069,1.2629739463 C,0,0.1117825117,0.7884522147,1.0609594166 C,0,-0.885488498,3.435152198,1.0253244378 C,0,-1.7226255512,2.3579497858,1.245356866 H,0,-1.8967520994,0.2438010156,1.6077465128 H,0,-2.7589019484,2.5318793063,1.5769306789 H,0,-1.2511785595,4.4580230213,1.1912458485 H,0,0.5105048538,-0.2171307681,1.2542763341 C,0,0.4368174007,3.1831178702,2.6620974676 H,0,1.0658308373,4.0029961828,2.2844525657 H,0,-0.352097929,3.4829171198,3.3670291341 C,0,0.9246084989,1.8892320512,2.6793954999 H,0,1.941543531,1.6799430034,2.3153783679 H,0,0.5237593969,1.1599036325,3.3981429811 H,0,0.7151955148,1.3986183298,0.3715617982 H,0,-0.0233821071,3.35870105,0.3451783045 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.1194 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1192 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(7,9) 2.5765 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3829 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1863 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6456 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3908 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.0005 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 99.3405 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 121.2483 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 101.6418 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 114.7414 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 88.8608 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9976 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 99.3409 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 121.2452 calculate D2E/DX2 analytically ! ! A13 A(7,3,16) 114.7451 calculate D2E/DX2 analytically ! ! A14 A(9,3,16) 88.8703 calculate D2E/DX2 analytically ! ! A15 A(1,4,3) 121.1856 calculate D2E/DX2 analytically ! ! A16 A(1,4,6) 118.3924 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 119.6443 calculate D2E/DX2 analytically ! ! A18 A(3,9,10) 90.1718 calculate D2E/DX2 analytically ! ! A19 A(3,9,11) 90.8622 calculate D2E/DX2 analytically ! ! A20 A(3,9,12) 109.9395 calculate D2E/DX2 analytically ! ! A21 A(7,9,10) 79.0396 calculate D2E/DX2 analytically ! ! A22 A(7,9,11) 76.174 calculate D2E/DX2 analytically ! ! A23 A(7,9,12) 134.525 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 115.2801 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 119.9912 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 120.0088 calculate D2E/DX2 analytically ! ! A27 A(2,12,9) 109.9457 calculate D2E/DX2 analytically ! ! A28 A(2,12,13) 90.1738 calculate D2E/DX2 analytically ! ! A29 A(2,12,14) 90.8506 calculate D2E/DX2 analytically ! ! A30 A(9,12,13) 119.992 calculate D2E/DX2 analytically ! ! A31 A(9,12,14) 120.0102 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 115.2792 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.0917 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.7557 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -34.6165 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6473 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -109.9833 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 155.6445 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0014 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.8632 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.8628 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.001 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -51.8209 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -174.0211 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 70.6938 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -175.2742 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 62.5256 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -52.7595 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 69.6826 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,13) -52.5176 calculate D2E/DX2 analytically ! ! D19 D(15,2,12,14) -167.8027 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -169.0966 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) 0.6402 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -59.7659 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 109.971 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,1) 34.6172 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -155.6459 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) 174.0456 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -70.6682 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 51.8485 calculate D2E/DX2 analytically ! ! D29 D(16,3,9,10) 52.5435 calculate D2E/DX2 analytically ! ! D30 D(16,3,9,11) 167.8297 calculate D2E/DX2 analytically ! ! D31 D(16,3,9,12) -69.6536 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,2) -0.0158 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,13) 102.2927 calculate D2E/DX2 analytically ! ! D34 D(3,9,12,14) -103.1858 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,2) 2.7374 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,13) 105.0459 calculate D2E/DX2 analytically ! ! D37 D(7,9,12,14) -100.4326 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -102.3173 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) -0.0088 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 154.5127 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 103.164 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -154.5275 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) -0.006 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229906 1.050342 1.262974 2 6 0 0.111783 0.788452 1.060959 3 6 0 -0.885488 3.435152 1.025324 4 6 0 -1.722626 2.357950 1.245357 5 1 0 -1.896752 0.243801 1.607747 6 1 0 -2.758902 2.531879 1.576931 7 1 0 -1.251179 4.458023 1.191246 8 1 0 0.510505 -0.217131 1.254276 9 6 0 0.436817 3.183118 2.662097 10 1 0 1.065831 4.002996 2.284453 11 1 0 -0.352098 3.482917 3.367029 12 6 0 0.924608 1.889232 2.679395 13 1 0 1.941544 1.679943 2.315378 14 1 0 0.523759 1.159904 3.398143 15 1 0 0.715196 1.398618 0.371562 16 1 0 -0.023382 3.358701 0.345178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381855 0.000000 3 C 2.421243 2.828576 0.000000 4 C 1.397469 2.421235 1.381875 0.000000 5 H 1.101844 2.151705 3.398028 2.152039 0.000000 6 H 2.152057 3.398028 2.151708 1.101845 2.445313 7 H 3.408502 3.916681 1.098874 2.153021 4.283679 8 H 2.153043 1.098885 3.916681 3.408517 2.476345 9 C 3.047006 2.898916 2.119207 2.711319 3.898306 10 H 3.877111 3.569375 2.390711 3.400204 4.833878 11 H 3.333919 3.576770 2.402159 2.765030 3.996612 12 C 2.711442 2.119372 2.898667 3.046968 3.437434 13 H 3.400301 2.390889 3.568909 3.876954 4.158817 14 H 2.765193 2.402109 3.576731 3.334074 3.147005 15 H 2.167794 1.100763 2.671529 2.761667 3.111917 16 H 2.761624 2.671477 1.100759 2.167776 3.847882 6 7 8 9 10 6 H 0.000000 7 H 2.476290 0.000000 8 H 4.283711 4.996455 0.000000 9 C 3.437197 2.576455 3.680908 0.000000 10 H 4.158528 2.602054 4.379397 1.100215 0.000000 11 H 3.146686 2.548178 4.347202 1.099634 1.858219 12 C 3.898291 3.680669 2.576667 1.382888 2.154976 13 H 4.833765 4.378913 2.602441 2.154982 2.482822 14 H 3.996873 4.347228 2.548051 2.154697 3.101181 15 H 3.847928 3.728065 1.852492 2.916931 3.250366 16 H 3.111899 1.852518 3.728011 2.368697 2.315661 11 12 13 14 15 11 H 0.000000 12 C 2.154681 0.000000 13 H 3.101206 1.100212 0.000000 14 H 2.482838 1.099635 1.858207 0.000000 15 H 3.802136 2.368681 2.315490 3.042010 0.000000 16 H 3.042214 2.916607 3.249746 3.801929 2.094783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255574 0.697951 -0.286653 2 6 0 -0.384661 1.414120 0.512182 3 6 0 -0.382768 -1.414455 0.512328 4 6 0 -1.254657 -0.699518 -0.286579 5 1 0 -1.843986 1.221432 -1.057236 6 1 0 -1.842360 -1.223880 -1.057106 7 1 0 -0.270648 -2.498330 0.370309 8 1 0 -0.273872 2.498124 0.370028 9 6 0 1.456429 -0.690609 -0.252161 10 1 0 2.001533 -1.240352 0.529580 11 1 0 1.301402 -1.240551 -1.191696 12 6 0 1.455641 0.692279 -0.251999 13 1 0 1.999992 1.242470 0.529947 14 1 0 1.300088 1.242287 -1.191409 15 1 0 -0.090003 1.047495 1.507392 16 1 0 -0.088616 -1.047288 1.507483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764053 3.8582481 2.4540550 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1991564806 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\sl2010\Desktop\Module 3\DielsAlder\CYCLOHEXENE_OPT_FREQ_AM1_SL2010.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654648852 A.U. after 2 cycles Convg = 0.2207D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.03D-09 Max=4.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.36475 -1.17081 -1.10552 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165108 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169155 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165132 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878542 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878541 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897615 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897614 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212125 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895373 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891994 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212155 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895381 0.000000 0.000000 0.000000 14 H 0.000000 0.891991 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.890071 Mulliken atomic charges: 1 1 C -0.165108 2 C -0.169155 3 C -0.169132 4 C -0.165132 5 H 0.121458 6 H 0.121459 7 H 0.102385 8 H 0.102386 9 C -0.212125 10 H 0.104627 11 H 0.108006 12 C -0.212155 13 H 0.104619 14 H 0.108009 15 H 0.109930 16 H 0.109929 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043650 2 C 0.043161 3 C 0.043181 4 C -0.043673 9 C 0.000507 12 C 0.000473 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168902 2 C -0.032861 3 C -0.032810 4 C -0.168973 5 H 0.101523 6 H 0.101530 7 H 0.067343 8 H 0.067339 9 C -0.129081 10 H 0.064641 11 H 0.052439 12 C -0.129094 13 H 0.064620 14 H 0.052446 15 H 0.044904 16 H 0.044897 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067379 2 C 0.079382 3 C 0.079430 4 C -0.067444 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012001 10 H 0.000000 11 H 0.000000 12 C -0.012027 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5459 Y= 0.0002 Z= 0.1266 Tot= 0.5604 N-N= 1.421991564806D+02 E-N=-2.403659329053D+02 KE=-2.140087822229D+01 Exact polarizability: 66.761 -0.006 74.363 8.395 0.006 41.025 Approx polarizability: 55.346 -0.005 63.272 7.303 0.006 28.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.1351 -3.2357 -0.1426 -0.0238 -0.0032 0.8622 Low frequencies --- 1.7573 147.1574 246.6374 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -956.1351 147.1574 246.6374 Red. masses -- 6.2253 1.9527 4.8558 Frc consts -- 3.3531 0.0249 0.1740 IR Inten -- 5.6263 0.2690 0.3402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 0.12 -0.08 -0.05 2 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 0.25 -0.16 -0.09 3 6 0.31 0.09 -0.08 0.05 0.04 0.06 -0.25 -0.16 0.09 4 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 -0.12 -0.08 0.05 5 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 0.22 -0.03 -0.09 6 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 -0.22 -0.03 0.09 7 1 0.08 0.05 -0.05 0.04 0.03 0.14 -0.25 -0.15 0.06 8 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 0.25 -0.15 -0.06 9 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 -0.03 0.23 -0.03 10 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 -0.14 0.15 -0.03 11 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 -0.20 0.27 -0.02 12 6 -0.29 0.13 0.12 0.06 -0.02 0.17 0.03 0.23 0.03 13 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 0.14 0.15 0.03 14 1 0.22 -0.06 -0.09 0.21 0.23 0.29 0.19 0.27 0.02 15 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 0.07 -0.14 -0.02 16 1 -0.27 -0.08 0.16 0.11 0.12 0.02 -0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.3845 389.5804 422.0748 Red. masses -- 2.8225 2.8254 2.0648 Frc consts -- 0.1234 0.2527 0.2167 IR Inten -- 0.4651 0.0431 2.4975 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 2 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 3 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 4 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 5 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 6 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.01 -0.35 7 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 8 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 9 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 10 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 11 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 12 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 13 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 14 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 15 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 16 1 -0.12 0.12 0.14 0.02 -0.47 0.02 -0.28 0.02 0.12 7 8 9 A A A Frequencies -- 506.0101 629.6085 685.4121 Red. masses -- 3.5550 2.0821 1.0990 Frc consts -- 0.5363 0.4863 0.3042 IR Inten -- 0.8483 0.5519 1.2954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.09 0.11 -0.11 0.12 -0.01 0.00 -0.02 2 6 0.13 0.00 -0.08 0.01 0.07 0.07 0.00 0.00 -0.01 3 6 -0.13 0.00 0.08 -0.02 0.07 -0.07 0.00 0.00 -0.01 4 6 0.07 0.02 -0.09 -0.11 -0.11 -0.12 -0.01 0.00 -0.02 5 1 -0.25 0.06 0.25 0.24 -0.03 0.06 -0.03 0.00 0.00 6 1 0.25 0.07 -0.25 -0.24 -0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 -0.01 0.24 0.13 0.05 0.31 0.00 0.00 -0.05 8 1 0.15 -0.01 -0.24 -0.13 0.05 -0.31 0.00 0.00 -0.05 9 6 0.26 -0.04 -0.11 -0.01 0.00 0.01 0.02 0.00 0.05 10 1 0.24 -0.03 -0.11 -0.03 0.01 0.03 0.38 -0.11 -0.29 11 1 0.24 -0.02 -0.10 0.03 -0.01 0.00 -0.48 0.11 0.06 12 6 -0.26 -0.04 0.11 0.01 0.00 -0.01 0.02 0.00 0.05 13 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 0.38 0.11 -0.29 14 1 -0.24 -0.02 0.10 -0.03 -0.01 0.00 -0.48 -0.11 0.06 15 1 0.02 0.18 0.02 0.08 0.48 0.19 0.01 0.03 -0.01 16 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.4471 816.7344 876.3170 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2717 0.3658 0.3668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 -0.01 0.00 0.00 2 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 4 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 -0.01 0.00 0.00 5 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 0.03 0.00 -0.03 6 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 0.03 0.00 -0.03 7 1 0.35 0.11 -0.30 0.44 0.13 -0.30 0.01 0.00 -0.02 8 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 0.01 0.00 -0.02 9 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 -0.01 0.00 -0.02 10 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 0.23 0.42 0.13 11 1 -0.01 0.01 -0.02 0.04 0.02 -0.03 -0.09 -0.42 0.26 12 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 -0.01 0.00 -0.02 13 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 14 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 -0.09 0.42 0.26 15 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 16 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.2000 923.2276 938.4717 Red. masses -- 1.2150 1.1523 1.0718 Frc consts -- 0.6009 0.5787 0.5561 IR Inten -- 2.2301 29.2718 0.9487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 2 6 -0.03 0.01 0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 3 6 -0.03 -0.01 0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 4 6 -0.01 0.03 -0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 5 1 -0.08 0.02 0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 6 1 -0.08 -0.02 0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 7 1 -0.32 -0.05 0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 8 1 -0.32 0.05 0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 9 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 10 1 0.29 0.05 -0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 11 1 0.27 0.00 -0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 12 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 13 1 0.29 -0.05 -0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 14 1 0.27 0.00 -0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 15 1 -0.34 0.20 0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 16 1 -0.34 -0.20 0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3614 992.4974 1046.3915 Red. masses -- 1.4586 1.2844 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6392 2.4788 1.3718 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 2 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 3 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 4 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 5 1 -0.49 0.04 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 6 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 7 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 8 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 9 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 10 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 11 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 13 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.06 0.17 14 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 15 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 16 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.4947 1100.6084 1101.0956 Red. masses -- 1.5751 1.2071 1.3599 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1027 35.2511 0.0699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.08 0.00 -0.01 0.02 0.02 -0.04 0.02 2 6 -0.04 -0.09 0.05 0.06 -0.02 -0.04 -0.05 0.06 0.02 3 6 0.04 -0.09 -0.05 0.06 0.02 -0.04 0.05 0.06 -0.02 4 6 0.01 0.06 0.08 0.00 0.01 0.02 -0.02 -0.04 -0.02 5 1 -0.01 0.21 0.02 0.01 -0.04 -0.01 0.00 -0.14 -0.04 6 1 0.01 0.21 -0.02 0.01 0.05 -0.01 0.00 -0.14 0.04 7 1 0.21 -0.11 0.36 -0.25 -0.04 0.12 -0.39 0.00 -0.01 8 1 -0.21 -0.11 -0.36 -0.27 0.04 0.12 0.37 0.00 0.02 9 6 0.04 0.01 -0.01 0.04 0.00 -0.02 0.08 0.01 -0.02 10 1 -0.12 -0.04 0.06 -0.30 -0.09 0.15 -0.28 -0.10 0.14 11 1 -0.20 -0.01 0.04 -0.34 -0.11 0.11 -0.31 -0.04 0.08 12 6 -0.04 0.01 0.01 0.05 0.00 -0.02 -0.08 0.01 0.02 13 1 0.12 -0.04 -0.06 -0.32 0.09 0.16 0.27 -0.10 -0.13 14 1 0.20 -0.01 -0.04 -0.36 0.11 0.11 0.29 -0.04 -0.07 15 1 0.37 0.22 0.02 -0.34 0.06 0.11 0.23 -0.18 -0.14 16 1 -0.37 0.22 -0.02 -0.33 -0.05 0.10 -0.25 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.6361 1208.3256 1268.0173 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0805 0.2400 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 3 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 4 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 5 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 6 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 7 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 8 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 9 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 11 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.13 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 14 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 15 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 16 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 25 26 27 A A A Frequencies -- 1353.6993 1370.8465 1393.0619 Red. masses -- 1.1966 1.2485 1.1026 Frc consts -- 1.2919 1.3824 1.2607 IR Inten -- 0.0221 0.4077 0.7281 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 -0.05 0.05 -0.05 0.03 0.03 0.03 2 6 -0.02 -0.02 -0.04 0.04 0.00 0.04 0.02 0.02 0.03 3 6 -0.02 0.02 -0.04 0.04 0.00 0.04 -0.02 0.02 -0.03 4 6 0.04 0.02 0.04 -0.05 -0.05 -0.05 -0.03 0.03 -0.03 5 1 0.09 0.13 0.10 -0.14 -0.18 -0.13 -0.03 -0.13 -0.03 6 1 0.09 -0.13 0.10 -0.14 0.18 -0.13 0.03 -0.13 0.03 7 1 -0.10 0.03 -0.11 0.08 -0.04 0.22 0.22 -0.03 0.40 8 1 -0.10 -0.03 -0.11 0.08 0.04 0.22 -0.22 -0.03 -0.40 9 6 -0.01 0.06 0.00 0.01 0.02 -0.01 0.00 0.03 0.00 10 1 0.08 0.39 0.16 -0.02 0.25 0.17 -0.02 -0.17 -0.12 11 1 -0.07 0.39 -0.17 -0.11 0.26 -0.12 0.07 -0.16 0.09 12 6 -0.01 -0.06 0.00 0.01 -0.02 -0.01 0.00 0.03 0.00 13 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 0.02 -0.17 0.12 14 1 -0.07 -0.38 -0.17 -0.11 -0.26 -0.12 -0.07 -0.16 -0.09 15 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 -0.13 -0.40 -0.10 16 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.5959 1484.0785 1540.6629 Red. masses -- 1.1157 1.8384 3.7974 Frc consts -- 1.2803 2.3857 5.3108 IR Inten -- 0.2964 0.9733 3.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.06 -0.07 0.05 0.01 0.20 0.01 2 6 -0.01 -0.01 -0.01 -0.08 -0.08 -0.11 0.06 -0.04 -0.01 3 6 0.01 -0.01 0.01 -0.08 0.08 -0.11 0.06 0.04 -0.01 4 6 0.01 -0.01 0.02 0.06 0.07 0.05 0.01 -0.20 0.01 5 1 0.02 0.06 0.02 0.09 0.07 0.12 -0.12 -0.05 -0.05 6 1 -0.02 0.06 -0.02 0.09 -0.07 0.12 -0.12 0.05 -0.05 7 1 -0.10 0.01 -0.17 0.20 0.03 0.43 -0.21 0.00 -0.09 8 1 0.10 0.01 0.17 0.20 -0.03 0.43 -0.21 0.00 -0.09 9 6 -0.01 0.06 0.00 -0.02 0.05 0.01 -0.06 0.28 0.02 10 1 -0.03 -0.36 -0.27 0.05 -0.04 -0.10 0.08 -0.11 -0.33 11 1 0.16 -0.37 0.22 0.08 -0.04 0.04 0.28 -0.12 0.18 12 6 0.01 0.06 0.00 -0.02 -0.05 0.01 -0.06 -0.28 0.02 13 1 0.03 -0.36 0.27 0.05 0.04 -0.10 0.08 0.11 -0.33 14 1 -0.16 -0.37 -0.22 0.08 0.04 0.04 0.28 0.12 0.18 15 1 0.08 0.17 0.04 0.03 0.42 0.07 -0.19 0.02 0.08 16 1 -0.08 0.17 -0.04 0.03 -0.42 0.07 -0.19 -0.02 0.08 31 32 33 A A A Frequencies -- 1689.6994 1720.4729 3144.6827 Red. masses -- 6.6522 8.8679 1.0978 Frc consts -- 11.1901 15.4656 6.3964 IR Inten -- 3.8897 0.0621 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 6 -0.19 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 3 6 0.20 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 4 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 5 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 6 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 0.05 0.04 0.06 7 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.08 -0.01 8 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.09 0.01 9 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 10 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.25 -0.26 0.34 11 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 12 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 13 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 -0.24 -0.26 -0.34 14 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 15 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.17 16 1 0.06 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.16 34 35 36 A A A Frequencies -- 3149.2173 3150.6811 3174.2252 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3912 6.3833 6.5813 IR Inten -- 3.0290 0.7855 7.6293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 -0.01 0.01 -0.02 0.00 0.00 0.00 2 6 0.01 -0.04 0.04 0.01 -0.03 0.04 0.00 0.00 0.00 3 6 0.01 0.04 0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.14 -0.13 0.18 0.18 -0.17 0.24 0.03 -0.03 0.04 6 1 0.14 0.12 0.18 -0.19 -0.17 -0.24 0.04 0.03 0.05 7 1 0.04 -0.30 -0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 8 1 0.04 0.31 -0.02 0.04 0.27 -0.02 0.01 0.05 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 10 1 0.03 -0.03 0.04 0.08 -0.08 0.11 -0.28 0.30 -0.40 11 1 0.00 0.02 0.03 0.02 0.08 0.12 -0.05 -0.22 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 13 1 0.02 0.02 0.03 -0.08 -0.09 -0.11 -0.28 -0.30 -0.40 14 1 0.00 -0.01 0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 15 1 -0.16 0.18 -0.53 -0.13 0.15 -0.45 0.00 0.00 -0.01 16 1 -0.16 -0.18 -0.52 0.14 0.16 0.46 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5942 3183.4548 3187.2389 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4835 6.2884 IR Inten -- 12.3575 42.2192 18.2882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.03 -0.02 0.04 0.00 0.00 0.00 2 6 -0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 3 6 0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 4 6 0.03 0.02 0.03 0.03 0.02 0.04 0.00 0.00 0.00 5 1 0.33 -0.29 0.42 -0.35 0.31 -0.45 -0.04 0.04 -0.06 6 1 -0.33 -0.29 -0.42 -0.35 -0.31 -0.45 -0.04 -0.04 -0.06 7 1 0.03 -0.21 -0.02 0.01 -0.09 0.00 -0.01 0.07 0.01 8 1 -0.03 -0.21 0.02 0.01 0.09 0.00 -0.01 -0.07 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 0.02 10 1 0.00 0.00 -0.01 -0.05 0.05 -0.07 0.19 -0.18 0.29 11 1 0.00 -0.02 -0.03 0.01 0.02 0.04 -0.09 -0.28 -0.49 12 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.02 13 1 0.00 0.00 0.00 -0.05 -0.05 -0.07 0.19 0.18 0.29 14 1 0.00 -0.01 0.02 0.01 -0.02 0.04 -0.09 0.28 -0.49 15 1 0.08 -0.08 0.25 -0.07 0.07 -0.22 -0.02 0.03 -0.06 16 1 -0.08 -0.08 -0.26 -0.07 -0.07 -0.22 -0.02 -0.03 -0.06 40 41 42 A A A Frequencies -- 3195.9305 3197.9029 3198.5833 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3563 6.3322 IR Inten -- 2.0821 4.4346 40.8173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 -0.01 -0.02 -0.01 3 6 0.01 -0.03 0.02 0.01 -0.04 0.02 0.01 -0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.02 0.02 -0.02 0.03 0.02 -0.02 0.03 6 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 -0.02 -0.02 -0.03 7 1 -0.05 0.45 0.07 -0.06 0.60 0.09 -0.04 0.39 0.06 8 1 0.05 0.46 -0.07 -0.06 -0.61 0.09 0.04 0.36 -0.05 9 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 -0.03 0.00 10 1 0.14 -0.14 0.21 -0.04 0.03 -0.05 -0.18 0.18 -0.27 11 1 -0.05 -0.17 -0.29 0.01 0.02 0.04 0.06 0.19 0.34 12 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 13 1 -0.14 -0.14 -0.21 -0.05 -0.04 -0.07 0.18 0.18 0.27 14 1 0.05 -0.17 0.29 0.01 -0.03 0.06 -0.06 0.19 -0.34 15 1 0.07 -0.11 0.25 -0.08 0.13 -0.29 0.06 -0.09 0.21 16 1 -0.07 -0.10 -0.25 -0.08 -0.12 -0.29 -0.06 -0.09 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 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 -- 412.37981 467.76184 735.41188 X 0.99964 -0.00026 0.02693 Y 0.00026 1.00000 0.00002 Z -0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37641 3.85825 2.45405 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.2 (Joules/Mol) 88.86836 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.73 354.86 391.90 560.52 607.27 (Kelvin) 728.03 905.87 986.15 1049.51 1175.10 1260.82 1318.21 1328.32 1350.25 1416.27 1427.98 1505.52 1566.10 1583.53 1584.23 1684.28 1738.51 1824.39 1947.67 1972.34 2004.30 2007.95 2135.26 2216.67 2431.10 2475.37 4524.49 4531.02 4533.12 4567.00 4567.53 4580.28 4585.72 4598.23 4601.06 4602.04 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.990 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208004D-51 -51.681928 -119.002036 Total V=0 0.287708D+14 13.458952 30.990381 Vib (Bot) 0.527840D-64 -64.277498 -148.004409 Vib (Bot) 1 0.137903D+01 0.139573 0.321378 Vib (Bot) 2 0.792584D+00 -0.100955 -0.232456 Vib (Bot) 3 0.708652D+00 -0.149567 -0.344391 Vib (Bot) 4 0.460970D+00 -0.336327 -0.774422 Vib (Bot) 5 0.415354D+00 -0.381581 -0.878623 Vib (Bot) 6 0.323066D+00 -0.490709 -1.129900 Vib (V=0) 0.730098D+01 0.863381 1.988009 Vib (V=0) 1 0.196687D+01 0.293776 0.676444 Vib (V=0) 2 0.143712D+01 0.157492 0.362640 Vib (V=0) 3 0.136729D+01 0.135860 0.312829 Vib (V=0) 4 0.118007D+01 0.071907 0.165573 Vib (V=0) 5 0.115001D+01 0.060703 0.139775 Vib (V=0) 6 0.109529D+01 0.039530 0.091020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134826D+06 5.129773 11.811738 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013922 -0.000015011 0.000000379 2 6 -0.000009877 0.000000917 -0.000009773 3 6 -0.000023601 -0.000025127 -0.000006781 4 6 0.000006447 0.000030689 -0.000001967 5 1 0.000002374 -0.000001897 0.000001331 6 1 0.000001074 0.000000298 -0.000000694 7 1 -0.000000771 0.000008571 0.000000861 8 1 -0.000001450 0.000000240 0.000002846 9 6 -0.000000069 0.000007437 0.000002574 10 1 0.000002185 0.000003812 0.000001870 11 1 -0.000000584 0.000002799 0.000001552 12 6 0.000006431 -0.000014846 0.000012397 13 1 0.000003289 -0.000000736 0.000000541 14 1 -0.000000102 -0.000000434 0.000000425 15 1 -0.000002779 0.000002849 -0.000002448 16 1 0.000003511 0.000000440 -0.000003111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030689 RMS 0.000008538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020917 RMS 0.000004141 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. ITU= 0 Eigenvalues --- -0.08620 0.00141 0.00928 0.01115 0.01319 Eigenvalues --- 0.01793 0.01897 0.02209 0.02322 0.02458 Eigenvalues --- 0.02935 0.03143 0.03458 0.04126 0.04626 Eigenvalues --- 0.04837 0.05309 0.05425 0.05807 0.06081 Eigenvalues --- 0.06664 0.06970 0.08080 0.08600 0.11561 Eigenvalues --- 0.11627 0.13249 0.15742 0.32051 0.34589 Eigenvalues --- 0.34639 0.34670 0.35463 0.35857 0.36142 Eigenvalues --- 0.36544 0.37040 0.37421 0.46862 0.60200 Eigenvalues --- 0.60806 0.72167 Eigenvectors required to have negative eigenvalues: R5 R9 R12 D40 D42 1 -0.61251 -0.48609 -0.18649 -0.15954 0.15907 D6 D3 R15 D25 D24 1 -0.15208 -0.15162 0.14850 0.14719 0.14415 Angle between quadratic step and forces= 81.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013344 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 -0.00001 0.00000 0.00001 0.00001 2.61134 R2 2.64083 0.00002 0.00000 0.00002 0.00002 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R5 4.00503 0.00001 0.00000 -0.00020 -0.00020 4.00483 R6 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R7 2.61136 -0.00002 0.00000 -0.00003 -0.00003 2.61134 R8 2.07657 0.00001 0.00000 0.00002 0.00002 2.07659 R9 4.00472 0.00001 0.00000 0.00011 0.00011 4.00483 R10 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 4.86879 0.00000 0.00000 0.00011 0.00011 4.86891 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R15 2.61328 0.00002 0.00000 0.00005 0.00005 2.61333 R16 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R17 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.11510 0.00000 0.00000 -0.00003 -0.00003 2.11507 A2 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A3 2.06631 0.00000 0.00000 0.00004 0.00004 2.06635 A4 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A5 1.73382 0.00000 0.00000 -0.00003 -0.00003 1.73379 A6 2.11618 0.00000 0.00000 -0.00003 -0.00003 2.11615 A7 1.77398 0.00000 0.00000 -0.00006 -0.00006 1.77392 A8 2.00262 0.00000 0.00000 0.00003 0.00003 2.00265 A9 1.55091 0.00000 0.00000 0.00016 0.00016 1.55107 A10 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A11 1.73383 0.00000 0.00000 -0.00003 -0.00003 1.73379 A12 2.11613 0.00000 0.00000 0.00002 0.00002 2.11615 A13 2.00268 0.00000 0.00000 -0.00003 -0.00003 2.00265 A14 1.55108 0.00000 0.00000 -0.00001 -0.00001 1.55107 A15 2.11509 0.00000 0.00000 -0.00002 -0.00002 2.11507 A16 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A17 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A18 1.57380 0.00000 0.00000 0.00008 0.00008 1.57387 A19 1.58584 0.00000 0.00000 -0.00007 -0.00007 1.58578 A20 1.91881 0.00000 0.00000 0.00004 0.00004 1.91884 A21 1.37950 0.00000 0.00000 0.00012 0.00012 1.37962 A22 1.32949 0.00000 0.00000 -0.00011 -0.00011 1.32938 A23 2.34790 0.00000 0.00000 0.00002 0.00002 2.34793 A24 2.01202 0.00000 0.00000 -0.00003 -0.00003 2.01199 A25 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A26 2.09455 0.00000 0.00000 0.00000 0.00000 2.09455 A27 1.91891 -0.00001 0.00000 -0.00007 -0.00007 1.91884 A28 1.57383 0.00000 0.00000 0.00004 0.00004 1.57387 A29 1.58564 0.00000 0.00000 0.00014 0.00014 1.58578 A30 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A31 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A32 2.01200 0.00000 0.00000 -0.00001 -0.00001 2.01199 D1 2.95121 0.00000 0.00000 0.00005 0.00005 2.95126 D2 1.04293 0.00001 0.00000 0.00015 0.00015 1.04308 D3 -0.60417 0.00000 0.00000 -0.00002 -0.00002 -0.60419 D4 -0.01130 0.00000 0.00000 0.00007 0.00007 -0.01123 D5 -1.91957 0.00000 0.00000 0.00017 0.00017 -1.91940 D6 2.71651 0.00000 0.00000 0.00000 0.00000 2.71651 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.96467 0.00000 0.00000 0.00001 0.00001 -2.96467 D9 2.96467 0.00000 0.00000 0.00000 0.00000 2.96467 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -0.90445 0.00000 0.00000 -0.00030 -0.00030 -0.90475 D12 -3.03724 0.00000 0.00000 -0.00028 -0.00028 -3.03753 D13 1.23384 0.00000 0.00000 -0.00028 -0.00028 1.23356 D14 -3.05911 0.00000 0.00000 -0.00025 -0.00025 -3.05936 D15 1.09128 0.00000 0.00000 -0.00023 -0.00023 1.09105 D16 -0.92083 0.00000 0.00000 -0.00022 -0.00022 -0.92105 D17 1.21619 0.00000 0.00000 -0.00031 -0.00031 1.21588 D18 -0.91661 0.00000 0.00000 -0.00029 -0.00029 -0.91690 D19 -2.92871 0.00000 0.00000 -0.00029 -0.00029 -2.92900 D20 -2.95129 0.00000 0.00000 0.00004 0.00004 -2.95126 D21 0.01117 0.00000 0.00000 0.00005 0.00005 0.01123 D22 -1.04311 0.00000 0.00000 0.00003 0.00003 -1.04308 D23 1.91936 0.00000 0.00000 0.00004 0.00004 1.91940 D24 0.60418 0.00000 0.00000 0.00000 0.00000 0.60419 D25 -2.71653 0.00000 0.00000 0.00002 0.00002 -2.71651 D26 3.03767 0.00000 0.00000 -0.00014 -0.00014 3.03753 D27 -1.23339 0.00000 0.00000 -0.00017 -0.00017 -1.23356 D28 0.90493 0.00000 0.00000 -0.00018 -0.00018 0.90475 D29 0.91706 0.00000 0.00000 -0.00016 -0.00016 0.91690 D30 2.92918 0.00000 0.00000 -0.00018 -0.00018 2.92900 D31 -1.21568 0.00000 0.00000 -0.00020 -0.00020 -1.21588 D32 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D33 1.78535 0.00000 0.00000 0.00027 0.00027 1.78562 D34 -1.80093 0.00000 0.00000 0.00016 0.00016 -1.80077 D35 0.04778 0.00000 0.00000 0.00037 0.00037 0.04815 D36 1.83340 0.00000 0.00000 0.00037 0.00037 1.83377 D37 -1.75288 0.00000 0.00000 0.00026 0.00026 -1.75262 D38 -1.78577 0.00000 0.00000 0.00015 0.00015 -1.78562 D39 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D40 2.69675 0.00000 0.00000 0.00004 0.00004 2.69679 D41 1.80055 0.00000 0.00000 0.00022 0.00022 1.80077 D42 -2.69701 0.00000 0.00000 0.00022 0.00022 -2.69679 D43 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-3.962642D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1194 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1192 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(7,9) 2.5765 -DE/DX = 0.0 ! ! R13 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1863 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6456 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3908 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0005 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3405 -DE/DX = 0.0 ! ! A6 A(1,2,15) 121.2483 -DE/DX = 0.0 ! ! A7 A(8,2,12) 101.6418 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.7414 -DE/DX = 0.0 ! ! A9 A(12,2,15) 88.8608 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9976 -DE/DX = 0.0 ! ! A11 A(4,3,9) 99.3409 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.2452 -DE/DX = 0.0 ! ! A13 A(7,3,16) 114.7451 -DE/DX = 0.0 ! ! A14 A(9,3,16) 88.8703 -DE/DX = 0.0 ! ! A15 A(1,4,3) 121.1856 -DE/DX = 0.0 ! ! A16 A(1,4,6) 118.3924 -DE/DX = 0.0 ! ! A17 A(3,4,6) 119.6443 -DE/DX = 0.0 ! ! A18 A(3,9,10) 90.1718 -DE/DX = 0.0 ! ! A19 A(3,9,11) 90.8622 -DE/DX = 0.0 ! ! A20 A(3,9,12) 109.9395 -DE/DX = 0.0 ! ! A21 A(7,9,10) 79.0396 -DE/DX = 0.0 ! ! A22 A(7,9,11) 76.174 -DE/DX = 0.0 ! ! A23 A(7,9,12) 134.525 -DE/DX = 0.0 ! ! A24 A(10,9,11) 115.2801 -DE/DX = 0.0 ! ! A25 A(10,9,12) 119.9912 -DE/DX = 0.0 ! ! A26 A(11,9,12) 120.0088 -DE/DX = 0.0 ! ! A27 A(2,12,9) 109.9457 -DE/DX = 0.0 ! ! A28 A(2,12,13) 90.1738 -DE/DX = 0.0 ! ! A29 A(2,12,14) 90.8506 -DE/DX = 0.0 ! ! A30 A(9,12,13) 119.992 -DE/DX = 0.0 ! ! A31 A(9,12,14) 120.0102 -DE/DX = 0.0 ! ! A32 A(13,12,14) 115.2792 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.0917 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7557 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -34.6165 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6473 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -109.9833 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 155.6445 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0014 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8632 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.8628 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.001 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -51.8209 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -174.0211 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 70.6938 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.2742 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5256 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.7595 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 69.6826 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -52.5176 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -167.8027 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -169.0966 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) 0.6402 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -59.7659 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 109.971 -DE/DX = 0.0 ! ! D24 D(16,3,4,1) 34.6172 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -155.6459 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 174.0456 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -70.6682 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 51.8485 -DE/DX = 0.0 ! ! D29 D(16,3,9,10) 52.5435 -DE/DX = 0.0 ! ! D30 D(16,3,9,11) 167.8297 -DE/DX = 0.0 ! ! D31 D(16,3,9,12) -69.6536 -DE/DX = 0.0 ! ! D32 D(3,9,12,2) -0.0158 -DE/DX = 0.0 ! ! D33 D(3,9,12,13) 102.2927 -DE/DX = 0.0 ! ! D34 D(3,9,12,14) -103.1858 -DE/DX = 0.0 ! ! D35 D(7,9,12,2) 2.7374 -DE/DX = 0.0 ! ! D36 D(7,9,12,13) 105.0459 -DE/DX = 0.0 ! ! D37 D(7,9,12,14) -100.4326 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.3173 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) -0.0088 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.5127 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.164 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.5275 -DE/DX = 0.0 ! ! 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 30 16:48:29 2012.