Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67585/Gau-5956.inp -scrdir=/home/scan-user-1/run/67585/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 5957. 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: EM64L-G09RevC.01 23-Sep-2011 4-Dec-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3061799.cx1b/rwf ---------------------------------- # opt=(calcfc,ts,noeigen) freq am1 ---------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 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; ---------------------- diels alder 1 TS opt 5 ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.09285 0.70924 -0.32533 C 1.43339 0.70924 -0.32533 C 0.56288 3.11737 -0.32533 C -0.61059 2.14148 -0.32455 H -0.46614 0.16254 -1.22853 H -1.24829 2.3237 -1.22683 H 0.27875 4.01723 0.17908 H 1.79005 -0.16441 -0.82973 C 1.7022 3.18396 1.56798 H 2.00618 3.67271 0.66597 H 2.10318 3.70813 2.41021 C 2.21939 1.75152 1.5683 H 2.76602 1.56989 2.47003 H 1.79005 1.58289 -0.82973 H 0.83657 3.34526 -1.33432 H 2.86224 1.60423 0.72571 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) 2.3 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.9868 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.2107 calculate D2E/DX2 analytically ! ! R11 R(3,10) 1.8369 calculate D2E/DX2 analytically ! ! R12 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(7,9) 2.1563 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.4722 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2558 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 109.983 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 109.4712 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 135.9866 calculate D2E/DX2 analytically ! ! A8 A(8,2,12) 130.1064 calculate D2E/DX2 analytically ! ! A9 A(8,2,14) 109.4712 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 112.1766 calculate D2E/DX2 analytically ! ! A11 A(12,2,14) 84.5023 calculate D2E/DX2 analytically ! ! A12 A(14,2,16) 69.0133 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 109.4712 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 114.524 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 142.8591 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 109.4712 calculate D2E/DX2 analytically ! ! A17 A(7,3,10) 72.5417 calculate D2E/DX2 analytically ! ! A18 A(7,3,15) 109.4712 calculate D2E/DX2 analytically ! ! A19 A(9,3,15) 132.0177 calculate D2E/DX2 analytically ! ! A20 A(10,3,15) 104.0942 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A22 A(1,4,6) 110.2561 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 109.4746 calculate D2E/DX2 analytically ! ! A24 A(3,9,11) 151.8874 calculate D2E/DX2 analytically ! ! A25 A(3,9,12) 98.4456 calculate D2E/DX2 analytically ! ! A26 A(7,9,10) 57.8617 calculate D2E/DX2 analytically ! ! A27 A(7,9,11) 124.4082 calculate D2E/DX2 analytically ! ! A28 A(7,9,12) 126.0003 calculate D2E/DX2 analytically ! ! A29 A(10,9,11) 109.4712 calculate D2E/DX2 analytically ! ! A30 A(10,9,12) 109.4712 calculate D2E/DX2 analytically ! ! A31 A(11,9,12) 109.4712 calculate D2E/DX2 analytically ! ! A32 A(2,12,9) 108.0594 calculate D2E/DX2 analytically ! ! A33 A(2,12,13) 142.3256 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 109.4712 calculate D2E/DX2 analytically ! ! A35 A(9,12,16) 109.4712 calculate D2E/DX2 analytically ! ! A36 A(13,12,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -150.0314 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 61.1397 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) -30.0314 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 49.5535 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,8) -28.8141 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -177.643 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) 91.1859 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) 170.7707 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) 120.8008 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -120.6933 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) 0.0551 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -60.0894 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 114.7402 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,9) 159.5553 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,13) -25.615 calculate D2E/DX2 analytically ! ! D17 D(14,2,12,9) 48.6538 calculate D2E/DX2 analytically ! ! D18 D(14,2,12,13) -136.5165 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) -150.0295 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,6) 88.7519 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,1) -70.3626 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,6) 168.4187 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,1) -63.4834 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,6) 175.2979 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,1) 89.9705 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,6) -31.2481 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -123.2183 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 63.5195 calculate D2E/DX2 analytically ! ! D29 D(15,3,9,11) 82.0649 calculate D2E/DX2 analytically ! ! D30 D(15,3,9,12) -91.1973 calculate D2E/DX2 analytically ! ! D31 D(3,9,12,2) 0.0293 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,13) -176.6216 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,16) 63.3784 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,2) 7.2514 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,13) -169.3996 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,16) 70.6004 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,2) -56.609 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,13) 126.74 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,16) 6.74 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,2) -176.609 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,13) 6.74 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,16) -113.26 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 -0.092848 0.709238 -0.325328 2 6 0 1.433385 0.709238 -0.325328 3 6 0 0.562879 3.117369 -0.325328 4 6 0 -0.610586 2.141480 -0.324547 5 1 0 -0.466140 0.162541 -1.228531 6 1 0 -1.248293 2.323702 -1.226831 7 1 0 0.278753 4.017227 0.179080 8 1 0 1.790052 -0.164414 -0.829730 9 6 0 1.702201 3.183962 1.567976 10 1 0 2.006177 3.672711 0.665966 11 1 0 2.103177 3.708132 2.410214 12 6 0 2.219392 1.751520 1.568303 13 1 0 2.766020 1.569887 2.470028 14 1 0 1.790052 1.582889 -0.829733 15 1 0 0.836572 3.345263 -1.334316 16 1 0 2.862236 1.604228 0.725714 --------------------------------------------------------------------- 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 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 2.180425 3.257391 2.173237 1.119818 2.298344 7 H 3.366795 3.539830 1.070000 2.136116 4.170712 8 H 2.136118 1.070000 3.539841 3.366811 2.314378 9 C 3.595979 3.127479 2.210677 3.165027 4.653079 10 H 3.764404 3.176936 1.836893 3.189550 4.692841 11 H 4.615093 4.114022 3.194481 4.159066 5.693248 12 C 3.165225 2.300000 2.862764 3.426912 4.190372 13 H 4.089970 3.214133 3.881050 4.420163 5.109483 14 H 2.136118 1.070000 2.028548 2.516008 2.695705 15 H 2.971616 2.884938 1.070000 2.136116 3.440634 16 H 3.261628 1.986785 2.946410 3.667722 4.120149 6 7 8 9 10 6 H 0.000000 7 H 2.678896 0.000000 8 H 3.947145 4.559369 0.000000 9 C 4.154084 2.156286 4.119264 0.000000 10 H 3.999259 1.827496 4.123996 1.070000 0.000000 11 H 5.135864 2.898625 5.058843 1.070000 1.747303 12 C 4.490547 3.290813 3.099306 1.522950 2.133225 13 H 5.509057 4.174256 3.853403 2.133225 2.872955 14 H 3.152464 3.037718 1.747303 2.884470 2.578988 15 H 2.324177 1.747303 3.671725 3.032925 2.340155 16 H 4.607226 3.577116 2.587872 2.133225 2.239426 11 12 13 14 15 11 H 0.000000 12 C 2.133225 0.000000 13 H 2.239426 1.070000 0.000000 14 H 3.887411 2.441997 3.441091 0.000000 15 H 3.969568 3.588511 4.620364 2.066323 0.000000 16 H 2.800021 1.070000 1.747303 1.889299 3.373166 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 -1.560362 0.615338 -0.519763 2 6 0 -0.575743 1.303996 0.421333 3 6 0 -0.201340 -1.228635 0.471144 4 6 0 -1.337173 -0.890887 -0.490724 5 1 0 -2.607825 0.858158 -0.206936 6 1 0 -2.271297 -1.415010 -0.164075 7 1 0 0.296931 -2.114818 0.137519 8 1 0 -1.017026 2.199624 0.806065 9 6 0 1.805018 -0.617489 -0.227509 10 1 0 1.597723 -0.989066 0.754254 11 1 0 2.821480 -0.832831 -0.483112 12 6 0 1.582128 0.888758 -0.257764 13 1 0 2.457354 1.371216 -0.640012 14 1 0 -0.337886 0.646985 1.231679 15 1 0 -0.599933 -1.390910 1.450782 16 1 0 1.385320 1.240169 0.733537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8312463 2.8902037 2.0812757 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 138.5795068476 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=883512. SCF Done: E(RAM1) = 0.492873741545 A.U. after 19 cycles Convg = 0.3981D-08 -V/T = 1.0236 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=1.55D-02 Max=8.53D-02 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.94D-03 Max=4.59D-02 LinEq1: Iter= 2 NonCon= 48 RMS=1.05D-03 Max=1.17D-02 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-04 Max=2.60D-03 LinEq1: Iter= 4 NonCon= 48 RMS=6.28D-05 Max=4.84D-04 LinEq1: Iter= 5 NonCon= 48 RMS=1.63D-05 Max=1.33D-04 LinEq1: Iter= 6 NonCon= 25 RMS=3.61D-06 Max=3.64D-05 LinEq1: Iter= 7 NonCon= 0 RMS=8.49D-07 Max=9.25D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 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 -- -1.30066 -1.15619 -1.05198 -0.88639 -0.81860 Alpha occ. eigenvalues -- -0.67766 -0.58326 -0.55686 -0.54451 -0.49072 Alpha occ. eigenvalues -- -0.46489 -0.45358 -0.44683 -0.43455 -0.35382 Alpha occ. eigenvalues -- -0.32075 -0.27212 Alpha virt. eigenvalues -- -0.03811 -0.01357 0.01979 0.15037 0.15764 Alpha virt. eigenvalues -- 0.16220 0.16441 0.16684 0.17633 0.17771 Alpha virt. eigenvalues -- 0.18089 0.18499 0.18774 0.19041 0.19264 Alpha virt. eigenvalues -- 0.19805 0.20241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.170426 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156441 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.210296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.177331 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864660 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855573 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 0.925959 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.915389 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.211712 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.915670 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858458 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165474 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 0.888103 0.000000 0.000000 0.000000 14 H 0.000000 0.903134 0.000000 0.000000 15 H 0.000000 0.000000 0.864891 0.000000 16 H 0.000000 0.000000 0.000000 0.916483 Mulliken atomic charges: 1 1 C -0.170426 2 C -0.156441 3 C -0.210296 4 C -0.177331 5 H 0.135340 6 H 0.144427 7 H 0.074041 8 H 0.084611 9 C -0.211712 10 H 0.084330 11 H 0.141542 12 C -0.165474 13 H 0.111897 14 H 0.096866 15 H 0.135109 16 H 0.083517 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035086 2 C 0.025036 3 C -0.001146 4 C -0.032904 9 C 0.014160 12 C 0.029940 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.170426 2 C -0.156441 3 C -0.210296 4 C -0.177331 5 H 0.135340 6 H 0.144427 7 H 0.074041 8 H 0.084611 9 C -0.211712 10 H 0.084330 11 H 0.141542 12 C -0.165474 13 H 0.111897 14 H 0.096866 15 H 0.135109 16 H 0.083517 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.035086 2 C 0.025036 3 C -0.001146 4 C -0.032904 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.014160 10 H 0.000000 11 H 0.000000 12 C 0.029940 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= -0.0949 Y= -0.4133 Z= 2.7340 Tot= 2.7667 N-N= 1.385795068476D+02 E-N=-2.336437271179D+02 KE=-2.090281244196D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.590 -3.828 82.817 -14.333 -1.246 32.030 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 0.042032380 0.149209953 -0.048567000 2 6 -0.104390743 -0.009090438 0.030461700 3 6 -0.121137754 -0.013574712 0.046845701 4 6 0.122392286 -0.107069560 -0.046904316 5 1 -0.014668649 -0.018125777 0.034030797 6 1 -0.023678130 0.006381951 0.034753808 7 1 -0.018203442 0.031020159 0.004595161 8 1 0.018794070 -0.027742582 0.012155347 9 6 0.066688908 -0.125474691 -0.042544062 10 1 0.025163144 0.020599685 -0.013844109 11 1 -0.036555946 0.017729313 0.029407595 12 6 -0.020258249 0.100940381 -0.036624966 13 1 -0.014632914 -0.032945076 0.026209402 14 1 0.019639650 0.024001505 -0.001986100 15 1 0.036074201 -0.009770330 -0.014509178 16 1 0.022741188 -0.006089783 -0.013479779 ------------------------------------------------------------------- Cartesian Forces: Max 0.149209953 RMS 0.052657010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.117135162 RMS 0.021547257 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 --- -0.16705 -0.01940 -0.00848 0.00030 0.00362 Eigenvalues --- 0.00587 0.00878 0.01222 0.01363 0.01554 Eigenvalues --- 0.01988 0.02189 0.02539 0.02823 0.03260 Eigenvalues --- 0.03794 0.04531 0.04719 0.05282 0.05640 Eigenvalues --- 0.06361 0.06589 0.07052 0.07776 0.08222 Eigenvalues --- 0.09843 0.11750 0.14333 0.21719 0.26511 Eigenvalues --- 0.29220 0.31409 0.32871 0.35476 0.36405 Eigenvalues --- 0.36514 0.38151 0.39670 0.40461 0.41704 Eigenvalues --- 0.42277 0.43889 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D37 R1 1 0.57370 0.35642 -0.26465 0.20558 -0.18826 D33 D42 A35 A11 D36 1 -0.17950 -0.16683 0.16212 -0.15942 -0.15577 RFO step: Lambda0=4.025091951D-04 Lambda=-1.52949010D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.03888846 RMS(Int)= 0.00413245 Iteration 2 RMS(Cart)= 0.00241142 RMS(Int)= 0.00251287 Iteration 3 RMS(Cart)= 0.00003319 RMS(Int)= 0.00251267 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00251267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.06617 0.00000 -0.06490 -0.06292 2.82124 R2 2.87795 -0.11714 0.00000 -0.07148 -0.07026 2.80770 R3 2.11616 -0.01371 0.00000 -0.00547 -0.00547 2.11069 R4 2.02201 0.02319 0.00000 0.01225 0.01225 2.03426 R5 4.34637 -0.02328 0.00000 0.05191 0.04811 4.39448 R6 2.02201 0.02708 0.00000 0.01415 0.01415 2.03615 R7 3.75448 -0.00293 0.00000 0.01730 0.01965 3.77413 R8 2.88416 -0.05236 0.00000 -0.04329 -0.04442 2.83974 R9 2.02201 0.02161 0.00000 0.01437 0.01365 2.03566 R10 4.17757 -0.00904 0.00000 -0.08443 -0.08649 4.09108 R11 3.47122 0.00918 0.00000 -0.00584 -0.00228 3.46894 R12 2.02201 0.02083 0.00000 0.01139 0.01139 2.03340 R13 2.11615 -0.01348 0.00000 -0.00640 -0.00640 2.10975 R14 4.07479 0.01097 0.00000 -0.01260 -0.01254 4.06225 R15 2.02201 0.02593 0.00000 0.02057 0.02129 2.04329 R16 2.02201 0.01813 0.00000 0.00948 0.00948 2.03148 R17 2.87796 -0.06955 0.00000 -0.07188 -0.07299 2.80497 R18 2.02201 0.02020 0.00000 0.01297 0.01297 2.03497 R19 2.02201 0.02254 0.00000 0.01076 0.01125 2.03326 A1 1.91767 0.02178 0.00000 0.03066 0.03168 1.94935 A2 1.91065 0.01461 0.00000 0.02616 0.02443 1.93508 A3 1.92433 -0.00103 0.00000 0.00763 0.00578 1.93010 A4 1.91063 0.01854 0.00000 0.02741 0.02733 1.93796 A5 1.91957 -0.01338 0.00000 -0.02452 -0.02506 1.89450 A6 1.91063 0.00332 0.00000 0.02045 0.02024 1.93088 A7 2.37341 -0.00634 0.00000 -0.01700 -0.01797 2.35544 A8 2.27079 -0.01256 0.00000 -0.00537 -0.00525 2.26553 A9 1.91063 0.00254 0.00000 0.00866 0.00794 1.91857 A10 1.95785 -0.01356 0.00000 -0.02167 -0.02151 1.93634 A11 1.47484 0.00123 0.00000 -0.02978 -0.02927 1.44557 A12 1.20451 -0.00830 0.00000 -0.00714 -0.00680 1.19771 A13 1.91063 0.01040 0.00000 0.01281 0.01462 1.92525 A14 1.99882 -0.01795 0.00000 -0.02594 -0.02398 1.97484 A15 2.49336 -0.00944 0.00000 -0.01510 -0.01468 2.47869 A16 1.91063 0.01853 0.00000 0.03386 0.03113 1.94176 A17 1.26609 0.00095 0.00000 0.04881 0.04753 1.31362 A18 1.91063 -0.00612 0.00000 -0.02632 -0.02553 1.88510 A19 2.30414 -0.00757 0.00000 -0.01826 -0.01882 2.28532 A20 1.81679 -0.01526 0.00000 -0.04274 -0.04263 1.77415 A21 1.91766 0.01929 0.00000 0.02316 0.02049 1.93815 A22 1.92433 0.00001 0.00000 0.00803 0.00661 1.93094 A23 1.91069 0.01390 0.00000 0.01750 0.01837 1.92906 A24 2.65094 -0.01045 0.00000 -0.10893 -0.11223 2.53871 A25 1.71820 0.00467 0.00000 0.05906 0.05918 1.77738 A26 1.00988 0.00354 0.00000 0.05231 0.05178 1.06166 A27 2.17133 -0.01803 0.00000 -0.12963 -0.13094 2.04039 A28 2.19912 0.00961 0.00000 0.06719 0.06721 2.26633 A29 1.91063 -0.00979 0.00000 -0.02687 -0.01972 1.89091 A30 1.91063 0.01588 0.00000 0.00620 0.00549 1.91613 A31 1.91063 0.00740 0.00000 0.05794 0.05631 1.96695 A32 1.88599 0.00309 0.00000 -0.03343 -0.03360 1.85239 A33 2.48405 -0.02248 0.00000 0.00692 0.00692 2.49097 A34 1.91063 0.01785 0.00000 0.02462 0.02432 1.93496 A35 1.91063 0.00761 0.00000 0.04499 0.04454 1.95518 A36 1.91063 -0.00720 0.00000 -0.00540 -0.00693 1.90371 D1 -2.61854 -0.01840 0.00000 -0.02829 -0.02859 -2.64713 D2 1.06709 -0.00413 0.00000 -0.02311 -0.02261 1.04448 D3 -0.52415 -0.00191 0.00000 0.01162 0.01227 -0.51187 D4 0.86487 -0.01173 0.00000 0.01859 0.01871 0.88358 D5 -0.50290 0.00341 0.00000 0.01721 0.01691 -0.48599 D6 -3.10046 0.01768 0.00000 0.02239 0.02289 -3.07756 D7 1.59149 0.01990 0.00000 0.05712 0.05778 1.64927 D8 2.98051 0.01008 0.00000 0.06409 0.06421 3.04473 D9 0.00091 0.00134 0.00000 0.01600 0.01521 0.01613 D10 2.10837 0.03106 0.00000 0.05783 0.05659 2.16496 D11 -2.10650 -0.03020 0.00000 -0.04117 -0.04132 -2.14782 D12 0.00096 -0.00048 0.00000 0.00066 0.00005 0.00101 D13 -1.04876 0.01750 0.00000 0.01158 0.01144 -1.03732 D14 2.00259 -0.00854 0.00000 -0.02196 -0.02340 1.97919 D15 2.78477 0.02285 0.00000 0.00689 0.00759 2.79235 D16 -0.44707 -0.00319 0.00000 -0.02664 -0.02725 -0.47432 D17 0.84917 0.02117 0.00000 0.02235 0.02310 0.87227 D18 -2.38266 -0.00487 0.00000 -0.01119 -0.01174 -2.39440 D19 -2.61851 0.00501 0.00000 -0.01941 -0.02136 -2.63987 D20 1.54901 -0.01606 0.00000 -0.05515 -0.05561 1.49340 D21 -1.22806 0.01260 0.00000 0.01220 0.01181 -1.21625 D22 2.93946 -0.00847 0.00000 -0.02353 -0.02244 2.91702 D23 -1.10799 0.01754 0.00000 0.07504 0.07224 -1.03576 D24 3.05953 -0.00353 0.00000 0.03931 0.03798 3.09751 D25 1.57028 -0.00521 0.00000 -0.01576 -0.01866 1.55162 D26 -0.54538 -0.02628 0.00000 -0.05149 -0.05291 -0.59830 D27 -2.15056 0.00813 0.00000 0.10895 0.09822 -2.05234 D28 1.10862 -0.02108 0.00000 -0.04270 -0.04151 1.06712 D29 1.43230 0.02535 0.00000 0.13248 0.12418 1.55649 D30 -1.59169 -0.00385 0.00000 -0.01918 -0.01555 -1.60724 D31 0.00051 -0.00300 0.00000 0.01219 0.01356 0.01407 D32 -3.08263 0.01591 0.00000 0.03386 0.03605 -3.04657 D33 1.10616 0.00914 0.00000 -0.00215 -0.00064 1.10552 D34 0.12656 0.00088 0.00000 0.02746 0.02871 0.15527 D35 -2.95658 0.01980 0.00000 0.04914 0.05121 -2.90537 D36 1.23221 0.01302 0.00000 0.01313 0.01451 1.24672 D37 -0.98801 -0.01395 0.00000 -0.04366 -0.04369 -1.03170 D38 2.21203 0.00496 0.00000 -0.02199 -0.02119 2.19084 D39 0.11764 -0.00181 0.00000 -0.05800 -0.05789 0.05975 D40 -3.08241 -0.01622 0.00000 -0.05003 -0.05872 -3.14113 D41 0.11764 0.00270 0.00000 -0.02836 -0.03622 0.08142 D42 -1.97676 -0.00408 0.00000 -0.06437 -0.07292 -2.04968 Item Value Threshold Converged? Maximum Force 0.117135 0.000450 NO RMS Force 0.021547 0.000300 NO Maximum Displacement 0.191619 0.001800 NO RMS Displacement 0.039200 0.001200 NO Predicted change in Energy=-5.062683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057317 0.741583 -0.334070 2 6 0 1.435094 0.705152 -0.349603 3 6 0 0.555740 3.127649 -0.317606 4 6 0 -0.572273 2.134904 -0.302564 5 1 0 -0.478025 0.187046 -1.207581 6 1 0 -1.265862 2.317458 -1.158152 7 1 0 0.263773 4.033005 0.187866 8 1 0 1.794895 -0.179221 -0.846838 9 6 0 1.697685 3.146316 1.521532 10 1 0 2.046505 3.638207 0.624035 11 1 0 2.001777 3.733525 2.369100 12 6 0 2.220715 1.758014 1.569261 13 1 0 2.744217 1.576917 2.492722 14 1 0 1.831321 1.583959 -0.830931 15 1 0 0.836111 3.384289 -1.324268 16 1 0 2.878669 1.546172 0.744704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492937 0.000000 3 C 2.463619 2.577359 0.000000 4 C 1.485770 2.464939 1.502725 0.000000 5 H 1.116928 2.159765 3.241585 2.149904 0.000000 6 H 2.150134 3.247837 2.163598 1.116433 2.271957 7 H 3.347980 3.568679 1.077226 2.131263 4.157996 8 H 2.131080 1.076483 3.570852 3.354831 2.330333 9 C 3.507995 3.086969 2.164906 3.082692 4.575920 10 H 3.706003 3.150334 1.835685 3.158560 4.651728 11 H 4.527550 4.108955 3.110707 4.039692 5.614229 12 C 3.137711 2.325458 2.865015 3.383276 4.178754 13 H 4.066587 3.248474 3.884861 4.373108 5.099688 14 H 2.126834 1.077486 2.067266 2.521899 2.725126 15 H 2.960169 2.913164 1.076030 2.142052 3.458747 16 H 3.229726 1.997181 3.004260 3.654091 4.114126 6 7 8 9 10 6 H 0.000000 7 H 2.663578 0.000000 8 H 3.962140 4.599760 0.000000 9 C 4.080480 2.149648 4.083849 0.000000 10 H 3.986520 1.877296 4.098723 1.081265 0.000000 11 H 5.012406 2.805018 5.068988 1.075015 1.748239 12 C 4.461836 3.303552 3.125977 1.484325 2.111617 13 H 5.473391 4.182981 3.890744 2.121662 2.868398 14 H 3.199631 3.081067 1.763629 2.827172 2.526492 15 H 2.363051 1.742111 3.720996 2.982871 2.307685 16 H 4.625244 3.651313 2.585451 2.135099 2.254699 11 12 13 14 15 11 H 0.000000 12 C 2.142503 0.000000 13 H 2.284175 1.076861 0.000000 14 H 3.858742 2.437795 3.446752 0.000000 15 H 3.888664 3.596444 4.634314 2.115422 0.000000 16 H 2.862187 1.075953 1.753450 1.892352 3.439675 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 -1.528696 0.599946 -0.500305 2 6 0 -0.590577 1.308687 0.419738 3 6 0 -0.202821 -1.238953 0.464023 4 6 0 -1.302952 -0.868540 -0.490278 5 1 0 -2.590241 0.835864 -0.245369 6 1 0 -2.244542 -1.409594 -0.231258 7 1 0 0.291457 -2.137464 0.134203 8 1 0 -1.027587 2.219983 0.790381 9 6 0 1.754589 -0.599332 -0.203994 10 1 0 1.576786 -0.944911 0.805012 11 1 0 2.736403 -0.919144 -0.503026 12 6 0 1.588281 0.874299 -0.267026 13 1 0 2.465544 1.341922 -0.680992 14 1 0 -0.314012 0.672278 1.244038 15 1 0 -0.587485 -1.414917 1.453422 16 1 0 1.386728 1.299338 0.700648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8621390 2.9737606 2.1262156 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 139.1856310374 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=883512. SCF Done: E(RAM1) = 0.442625302429 A.U. after 17 cycles Convg = 0.5356D-08 -V/T = 1.0211 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 0.036612676 0.123285199 -0.046308311 2 6 -0.088932152 -0.008356358 0.019223028 3 6 -0.108951694 -0.004145671 0.048548399 4 6 0.104184996 -0.087333021 -0.048884912 5 1 -0.013672977 -0.020529986 0.032663123 6 1 -0.023695158 0.007753756 0.034199231 7 1 -0.018395248 0.027698163 0.003060344 8 1 0.016117152 -0.022934194 0.013298977 9 6 0.065094586 -0.101454989 -0.041270948 10 1 0.023623392 0.017058145 -0.010460536 11 1 -0.037873123 0.013083780 0.022883152 12 6 -0.009114779 0.086783874 -0.031185955 13 1 -0.017480553 -0.030426937 0.022766867 14 1 0.018454919 0.018546271 0.001416100 15 1 0.036036455 -0.011896005 -0.010585152 16 1 0.017991509 -0.007132026 -0.009363408 ------------------------------------------------------------------- Cartesian Forces: Max 0.123285199 RMS 0.045655305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089311921 RMS 0.018150680 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 --- -0.16663 -0.01993 -0.00765 0.00032 0.00364 Eigenvalues --- 0.00584 0.00877 0.01221 0.01349 0.01552 Eigenvalues --- 0.01993 0.02187 0.02526 0.02847 0.03265 Eigenvalues --- 0.03785 0.04527 0.04720 0.05265 0.05632 Eigenvalues --- 0.06351 0.06585 0.07043 0.07768 0.08224 Eigenvalues --- 0.09813 0.11819 0.14344 0.21705 0.26507 Eigenvalues --- 0.29214 0.31495 0.32869 0.35435 0.36421 Eigenvalues --- 0.36495 0.38150 0.39855 0.40454 0.41705 Eigenvalues --- 0.42271 0.44115 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D37 R1 1 0.56280 0.36704 -0.26326 0.20906 -0.18488 D33 D42 D36 A11 A35 1 -0.18404 -0.16912 -0.16088 -0.15813 0.15713 RFO step: Lambda0=5.024871772D-04 Lambda=-1.30502201D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 Iteration 1 RMS(Cart)= 0.04085236 RMS(Int)= 0.00349507 Iteration 2 RMS(Cart)= 0.00237189 RMS(Int)= 0.00225376 Iteration 3 RMS(Cart)= 0.00001544 RMS(Int)= 0.00225370 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00225370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82124 -0.05234 0.00000 -0.05810 -0.05639 2.76485 R2 2.80770 -0.08931 0.00000 -0.04721 -0.04596 2.76174 R3 2.11069 -0.01020 0.00000 -0.00487 -0.00487 2.10582 R4 2.03426 0.01809 0.00000 0.01000 0.01000 2.04425 R5 4.39448 -0.01880 0.00000 0.05711 0.05350 4.44798 R6 2.03615 0.02128 0.00000 0.01112 0.01112 2.04727 R7 3.77413 -0.00151 0.00000 0.02450 0.02668 3.80080 R8 2.83974 -0.04138 0.00000 -0.04127 -0.04207 2.79767 R9 2.03566 0.01722 0.00000 0.01203 0.01171 2.04737 R10 4.09108 -0.00947 0.00000 -0.08930 -0.09117 3.99991 R11 3.46894 0.00908 0.00000 0.00739 0.01015 3.47910 R12 2.03340 0.01646 0.00000 0.00966 0.00966 2.04306 R13 2.10975 -0.01022 0.00000 -0.00613 -0.00613 2.10363 R14 4.06225 0.01080 0.00000 -0.00935 -0.00916 4.05308 R15 2.04329 0.02063 0.00000 0.01868 0.01948 2.06278 R16 2.03148 0.01448 0.00000 0.00792 0.00792 2.03940 R17 2.80497 -0.05484 0.00000 -0.06135 -0.06239 2.74258 R18 2.03497 0.01614 0.00000 0.01122 0.01122 2.04619 R19 2.03326 0.01798 0.00000 0.00921 0.00959 2.04284 A1 1.94935 0.01967 0.00000 0.03027 0.03074 1.98009 A2 1.93508 0.01223 0.00000 0.02553 0.02380 1.95888 A3 1.93010 -0.00070 0.00000 0.00790 0.00613 1.93623 A4 1.93796 0.01720 0.00000 0.02978 0.02944 1.96740 A5 1.89450 -0.01286 0.00000 -0.02894 -0.02909 1.86541 A6 1.93088 0.00373 0.00000 0.02419 0.02365 1.95452 A7 2.35544 -0.00694 0.00000 -0.02410 -0.02492 2.33053 A8 2.26553 -0.01165 0.00000 -0.00706 -0.00711 2.25843 A9 1.91857 0.00175 0.00000 0.00936 0.00843 1.92700 A10 1.93634 -0.01219 0.00000 -0.02102 -0.02097 1.91537 A11 1.44557 0.00079 0.00000 -0.03165 -0.03095 1.41463 A12 1.19771 -0.00758 0.00000 -0.00845 -0.00805 1.18967 A13 1.92525 0.01052 0.00000 0.01594 0.01736 1.94261 A14 1.97484 -0.01549 0.00000 -0.02159 -0.01983 1.95502 A15 2.47869 -0.00915 0.00000 -0.01483 -0.01443 2.46426 A16 1.94176 0.01665 0.00000 0.03314 0.03022 1.97198 A17 1.31362 0.00177 0.00000 0.04886 0.04734 1.36097 A18 1.88510 -0.00550 0.00000 -0.02371 -0.02270 1.86240 A19 2.28532 -0.00879 0.00000 -0.02672 -0.02728 2.25804 A20 1.77415 -0.01509 0.00000 -0.04887 -0.04871 1.72544 A21 1.93815 0.01740 0.00000 0.01979 0.01741 1.95556 A22 1.93094 -0.00010 0.00000 0.00598 0.00447 1.93542 A23 1.92906 0.01243 0.00000 0.02271 0.02357 1.95263 A24 2.53871 -0.01339 0.00000 -0.11736 -0.11967 2.41904 A25 1.77738 0.00570 0.00000 0.05919 0.05904 1.83642 A26 1.06166 0.00336 0.00000 0.05475 0.05376 1.11542 A27 2.04039 -0.01909 0.00000 -0.13403 -0.13404 1.90635 A28 2.26633 0.00948 0.00000 0.06643 0.06615 2.33248 A29 1.89091 -0.00769 0.00000 -0.01289 -0.00668 1.88423 A30 1.91613 0.01377 0.00000 0.00487 0.00374 1.91986 A31 1.96695 0.00734 0.00000 0.05632 0.05307 2.02001 A32 1.85239 0.00329 0.00000 -0.03212 -0.03219 1.82020 A33 2.49097 -0.02141 0.00000 0.00390 0.00384 2.49480 A34 1.93496 0.01605 0.00000 0.02521 0.02473 1.95969 A35 1.95518 0.00762 0.00000 0.04417 0.04373 1.99891 A36 1.90371 -0.00687 0.00000 -0.00462 -0.00621 1.89749 D1 -2.64713 -0.01872 0.00000 -0.03312 -0.03331 -2.68045 D2 1.04448 -0.00471 0.00000 -0.02206 -0.02132 1.02315 D3 -0.51187 -0.00204 0.00000 0.01611 0.01702 -0.49485 D4 0.88358 -0.01076 0.00000 0.02202 0.02178 0.90536 D5 -0.48599 0.00361 0.00000 0.01784 0.01755 -0.46844 D6 -3.07756 0.01762 0.00000 0.02891 0.02954 -3.04802 D7 1.64927 0.02029 0.00000 0.06708 0.06789 1.71716 D8 3.04473 0.01158 0.00000 0.07298 0.07265 3.11737 D9 0.01613 0.00068 0.00000 0.01204 0.01112 0.02725 D10 2.16496 0.02871 0.00000 0.05920 0.05780 2.22276 D11 -2.14782 -0.02883 0.00000 -0.04865 -0.04880 -2.19662 D12 0.00101 -0.00080 0.00000 -0.00150 -0.00212 -0.00111 D13 -1.03732 0.01579 0.00000 0.00737 0.00730 -1.03002 D14 1.97919 -0.00872 0.00000 -0.03052 -0.03170 1.94750 D15 2.79235 0.02116 0.00000 0.00794 0.00861 2.80096 D16 -0.47432 -0.00336 0.00000 -0.02995 -0.03039 -0.50471 D17 0.87227 0.02017 0.00000 0.02347 0.02424 0.89651 D18 -2.39440 -0.00435 0.00000 -0.01442 -0.01476 -2.40916 D19 -2.63987 0.00389 0.00000 -0.02572 -0.02744 -2.66731 D20 1.49340 -0.01690 0.00000 -0.06320 -0.06359 1.42981 D21 -1.21625 0.01164 0.00000 0.01131 0.01116 -1.20509 D22 2.91702 -0.00915 0.00000 -0.02617 -0.02500 2.89202 D23 -1.03576 0.01669 0.00000 0.07069 0.06773 -0.96802 D24 3.09751 -0.00410 0.00000 0.03321 0.03158 3.12909 D25 1.55162 -0.00698 0.00000 -0.02805 -0.03083 1.52079 D26 -0.59830 -0.02776 0.00000 -0.06553 -0.06699 -0.66528 D27 -2.05234 0.00686 0.00000 0.09398 0.08372 -1.96863 D28 1.06712 -0.01921 0.00000 -0.04291 -0.04175 1.02537 D29 1.55649 0.02368 0.00000 0.12643 0.11822 1.67471 D30 -1.60724 -0.00238 0.00000 -0.01047 -0.00724 -1.61448 D31 0.01407 -0.00204 0.00000 0.01727 0.01819 0.03225 D32 -3.04657 0.01655 0.00000 0.04209 0.04381 -3.00276 D33 1.10552 0.00854 0.00000 -0.00111 -0.00022 1.10530 D34 0.15527 0.00166 0.00000 0.03361 0.03461 0.18988 D35 -2.90537 0.02026 0.00000 0.05842 0.06024 -2.84513 D36 1.24672 0.01225 0.00000 0.01523 0.01621 1.26293 D37 -1.03170 -0.01359 0.00000 -0.04482 -0.04491 -1.07661 D38 2.19084 0.00500 0.00000 -0.02001 -0.01928 2.17156 D39 0.05975 -0.00301 0.00000 -0.06320 -0.06331 -0.00356 D40 -3.14113 -0.01837 0.00000 -0.06949 -0.07638 3.06567 D41 0.08142 0.00023 0.00000 -0.04468 -0.05076 0.03066 D42 -2.04968 -0.00779 0.00000 -0.08788 -0.09479 -2.14447 Item Value Threshold Converged? Maximum Force 0.089312 0.000450 NO RMS Force 0.018151 0.000300 NO Maximum Displacement 0.216464 0.001800 NO RMS Displacement 0.040912 0.001200 NO Predicted change in Energy=-4.576462D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021672 0.769165 -0.343436 2 6 0 1.439311 0.699501 -0.379848 3 6 0 0.548694 3.140877 -0.305318 4 6 0 -0.537413 2.135136 -0.280396 5 1 0 -0.491779 0.204271 -1.181094 6 1 0 -1.286855 2.313962 -1.083860 7 1 0 0.251207 4.053976 0.196236 8 1 0 1.802983 -0.195737 -0.866185 9 6 0 1.695452 3.114458 1.473589 10 1 0 2.090750 3.609450 0.584625 11 1 0 1.887229 3.752395 2.322672 12 6 0 2.223119 1.765681 1.566719 13 1 0 2.719268 1.583261 2.511711 14 1 0 1.876161 1.580475 -0.834532 15 1 0 0.843847 3.418777 -1.307575 16 1 0 2.892725 1.489328 0.764300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463095 0.000000 3 C 2.439628 2.599820 0.000000 4 C 1.461451 2.445071 1.480461 0.000000 5 H 1.114350 2.148571 3.236236 2.131098 0.000000 6 H 2.129627 3.245627 2.158508 1.113192 2.256634 7 H 3.340013 3.604991 1.083423 2.128625 4.155634 8 H 2.129241 1.081773 3.608435 3.354634 2.350555 9 C 3.427899 3.054972 2.116663 3.003534 4.505608 10 H 3.659350 3.134068 1.841058 3.135140 4.624118 11 H 4.433024 4.101757 3.011970 3.907734 5.524965 12 C 3.111402 2.353767 2.863457 3.341986 4.166431 13 H 4.040714 3.283358 3.882424 4.325090 5.084215 14 H 2.121595 1.083369 2.115913 2.537726 2.760649 15 H 2.949429 2.934231 1.081139 2.147256 3.483238 16 H 3.199910 2.011297 3.060421 3.643392 4.109842 6 7 8 9 10 6 H 0.000000 7 H 2.651779 0.000000 8 H 3.986611 4.647236 0.000000 9 C 4.009425 2.144800 4.055058 0.000000 10 H 3.983761 1.931934 4.082537 1.091575 0.000000 11 H 4.873230 2.699861 5.075791 1.079206 1.755752 12 C 4.432392 3.317070 3.153204 1.451312 2.093207 13 H 5.432410 4.190129 3.926142 2.114347 2.866032 14 H 3.256507 3.133874 1.778000 2.777261 2.485316 15 H 2.410510 1.736706 3.765565 2.924502 2.274103 16 H 4.643770 3.725282 2.585627 2.139532 2.273843 11 12 13 14 15 11 H 0.000000 12 C 2.152050 0.000000 13 H 2.330915 1.082797 0.000000 14 H 3.832140 2.433246 3.450823 0.000000 15 H 3.791918 3.591196 4.633926 2.160740 0.000000 16 H 2.925921 1.081026 1.758509 1.896833 3.494759 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 -1.502721 0.581904 -0.481947 2 6 0 -0.613673 1.315171 0.419475 3 6 0 -0.194166 -1.250299 0.457468 4 6 0 -1.265118 -0.860093 -0.487289 5 1 0 -2.577026 0.807772 -0.290559 6 1 0 -2.209198 -1.418670 -0.297816 7 1 0 0.298678 -2.161196 0.139385 8 1 0 -1.046974 2.241842 0.771277 9 6 0 1.709062 -0.576937 -0.178588 10 1 0 1.567190 -0.892799 0.856612 11 1 0 2.640057 -0.995066 -0.529448 12 6 0 1.588981 0.865964 -0.278198 13 1 0 2.462227 1.320463 -0.729111 14 1 0 -0.292682 0.706557 1.256280 15 1 0 -0.559223 -1.428031 1.459470 16 1 0 1.382766 1.364867 0.658385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8664811 3.0572805 2.1666787 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 139.6983606015 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=883512. SCF Done: E(RAM1) = 0.398072735148 A.U. after 16 cycles Convg = 0.9268D-08 -V/T = 1.0189 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 0.030181524 0.099665934 -0.044863596 2 6 -0.073446224 -0.007496134 0.009454711 3 6 -0.096203924 0.004421371 0.049067615 4 6 0.086817026 -0.070773083 -0.049446040 5 1 -0.012463747 -0.021838684 0.031439763 6 1 -0.023047878 0.008664252 0.033874798 7 1 -0.018627022 0.024702564 0.001778418 8 1 0.013551582 -0.018778380 0.013968665 9 6 0.060123010 -0.075989969 -0.040211316 10 1 0.021659444 0.014288141 -0.007109271 11 1 -0.036928278 0.008161567 0.016597999 12 6 0.001655588 0.069973680 -0.024657394 13 1 -0.019707578 -0.027770661 0.019571145 14 1 0.016896568 0.013868859 0.004108597 15 1 0.035897464 -0.013865137 -0.007347822 16 1 0.013642446 -0.007234319 -0.006226274 ------------------------------------------------------------------- Cartesian Forces: Max 0.099665934 RMS 0.038978828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064934856 RMS 0.015074111 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 --- -0.16495 -0.01821 -0.00471 0.00041 0.00438 Eigenvalues --- 0.00598 0.00896 0.01221 0.01329 0.01547 Eigenvalues --- 0.02000 0.02185 0.02502 0.02878 0.03285 Eigenvalues --- 0.03758 0.04521 0.04735 0.05258 0.05617 Eigenvalues --- 0.06338 0.06576 0.07020 0.07741 0.08203 Eigenvalues --- 0.09740 0.11872 0.14355 0.21675 0.26489 Eigenvalues --- 0.29201 0.31652 0.32865 0.35313 0.36389 Eigenvalues --- 0.36471 0.38149 0.40029 0.40431 0.41709 Eigenvalues --- 0.42259 0.44747 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D37 D33 1 0.54983 0.38192 -0.25740 0.21452 -0.18989 R1 D36 D42 A11 A35 1 -0.17960 -0.16742 -0.16596 -0.15537 0.15014 RFO step: Lambda0=9.524153155D-04 Lambda=-1.09627637D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.04882005 RMS(Int)= 0.00218196 Iteration 2 RMS(Cart)= 0.00187807 RMS(Int)= 0.00128871 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00128871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76485 -0.03913 0.00000 -0.07579 -0.07461 2.69024 R2 2.76174 -0.06493 0.00000 -0.02373 -0.02232 2.73942 R3 2.10582 -0.00730 0.00000 -0.00456 -0.00456 2.10126 R4 2.04425 0.01382 0.00000 0.00761 0.00761 2.05187 R5 4.44798 -0.01480 0.00000 0.09119 0.08975 4.53773 R6 2.04727 0.01637 0.00000 0.00521 0.00521 2.05248 R7 3.80080 -0.00023 0.00000 0.02176 0.02273 3.82353 R8 2.79767 -0.03042 0.00000 -0.04702 -0.04702 2.75065 R9 2.04737 0.01405 0.00000 0.01629 0.01678 2.06416 R10 3.99991 -0.00998 0.00000 -0.12069 -0.12170 3.87821 R11 3.47910 0.00890 0.00000 -0.00607 -0.00589 3.47321 R12 2.04306 0.01305 0.00000 0.00697 0.00697 2.05003 R13 2.10363 -0.00754 0.00000 -0.00668 -0.00668 2.09695 R14 4.05308 0.01064 0.00000 0.03333 0.03363 4.08671 R15 2.06278 0.01593 0.00000 0.01617 0.01630 2.07907 R16 2.03940 0.01132 0.00000 0.01024 0.01024 2.04965 R17 2.74258 -0.03868 0.00000 -0.04322 -0.04458 2.69800 R18 2.04619 0.01273 0.00000 0.00906 0.00906 2.05525 R19 2.04284 0.01402 0.00000 0.00421 0.00432 2.04717 A1 1.98009 0.01698 0.00000 0.03398 0.03494 2.01503 A2 1.95888 0.00987 0.00000 0.02899 0.02721 1.98609 A3 1.93623 -0.00037 0.00000 0.01375 0.01038 1.94661 A4 1.96740 0.01548 0.00000 0.04706 0.04568 2.01308 A5 1.86541 -0.01200 0.00000 -0.06160 -0.06120 1.80421 A6 1.95452 0.00387 0.00000 0.03083 0.02991 1.98443 A7 2.33053 -0.00721 0.00000 -0.07247 -0.07210 2.25843 A8 2.25843 -0.01084 0.00000 -0.01088 -0.01126 2.24717 A9 1.92700 0.00103 0.00000 0.00173 0.00026 1.92726 A10 1.91537 -0.01072 0.00000 0.00748 0.00727 1.92264 A11 1.41463 0.00070 0.00000 -0.00986 -0.00832 1.40631 A12 1.18967 -0.00694 0.00000 -0.02034 -0.01904 1.17063 A13 1.94261 0.01018 0.00000 0.00787 0.00771 1.95033 A14 1.95502 -0.01302 0.00000 -0.00906 -0.00870 1.94632 A15 2.46426 -0.00847 0.00000 0.00826 0.00815 2.47241 A16 1.97198 0.01445 0.00000 0.05686 0.05226 2.02424 A17 1.36097 0.00224 0.00000 0.04939 0.04855 1.40952 A18 1.86240 -0.00457 0.00000 -0.00405 -0.00160 1.86080 A19 2.25804 -0.00992 0.00000 -0.09390 -0.09485 2.16319 A20 1.72544 -0.01479 0.00000 -0.10831 -0.10741 1.61803 A21 1.95556 0.01577 0.00000 0.03478 0.03490 1.99046 A22 1.93542 -0.00064 0.00000 -0.00241 -0.00429 1.93113 A23 1.95263 0.01097 0.00000 0.02150 0.02052 1.97315 A24 2.41904 -0.01388 0.00000 -0.01687 -0.01734 2.40170 A25 1.83642 0.00572 0.00000 0.01146 0.01157 1.84799 A26 1.11542 0.00312 0.00000 0.03166 0.03066 1.14608 A27 1.90635 -0.01789 0.00000 -0.02666 -0.02587 1.88048 A28 2.33248 0.00864 0.00000 0.02022 0.01927 2.35174 A29 1.88423 -0.00569 0.00000 -0.03521 -0.03445 1.84978 A30 1.91986 0.01165 0.00000 0.01541 0.01526 1.93513 A31 2.02001 0.00575 0.00000 0.00237 0.00229 2.02230 A32 1.82020 0.00357 0.00000 0.02205 0.02157 1.84177 A33 2.49480 -0.02028 0.00000 -0.05663 -0.05638 2.43842 A34 1.95969 0.01411 0.00000 0.02868 0.02772 1.98741 A35 1.99891 0.00677 0.00000 0.03237 0.03116 2.03007 A36 1.89749 -0.00614 0.00000 0.00996 0.00896 1.90646 D1 -2.68045 -0.01848 0.00000 -0.07816 -0.07852 -2.75897 D2 1.02315 -0.00457 0.00000 -0.04027 -0.03908 0.98408 D3 -0.49485 -0.00178 0.00000 -0.01407 -0.01234 -0.50718 D4 0.90536 -0.00982 0.00000 -0.03283 -0.03294 0.87242 D5 -0.46844 0.00353 0.00000 -0.00642 -0.00672 -0.47515 D6 -3.04802 0.01744 0.00000 0.03147 0.03272 -3.01530 D7 1.71716 0.02022 0.00000 0.05767 0.05947 1.77663 D8 3.11737 0.01219 0.00000 0.03892 0.03886 -3.12695 D9 0.02725 -0.00027 0.00000 -0.01565 -0.01481 0.01243 D10 2.22276 0.02575 0.00000 0.03741 0.03730 2.26006 D11 -2.19662 -0.02720 0.00000 -0.09426 -0.09347 -2.29008 D12 -0.00111 -0.00118 0.00000 -0.04120 -0.04135 -0.04246 D13 -1.03002 0.01384 0.00000 0.02954 0.02946 -1.00056 D14 1.94750 -0.00878 0.00000 -0.02088 -0.02040 1.92710 D15 2.80096 0.01937 0.00000 0.05552 0.05526 2.85622 D16 -0.50471 -0.00326 0.00000 0.00510 0.00540 -0.49931 D17 0.89651 0.01873 0.00000 0.06259 0.06280 0.95931 D18 -2.40916 -0.00389 0.00000 0.01217 0.01294 -2.39622 D19 -2.66731 0.00256 0.00000 -0.08107 -0.08179 -2.74910 D20 1.42981 -0.01741 0.00000 -0.12169 -0.12191 1.30790 D21 -1.20509 0.01062 0.00000 -0.00418 -0.00390 -1.20900 D22 2.89202 -0.00935 0.00000 -0.04480 -0.04402 2.84800 D23 -0.96802 0.01491 0.00000 0.01720 0.01730 -0.95072 D24 3.12909 -0.00505 0.00000 -0.02342 -0.02281 3.10628 D25 1.52079 -0.00889 0.00000 -0.12104 -0.12420 1.39659 D26 -0.66528 -0.02886 0.00000 -0.16165 -0.16431 -0.82959 D27 -1.96863 0.00463 0.00000 -0.00283 -0.00175 -1.97038 D28 1.02537 -0.01713 0.00000 -0.03065 -0.03042 0.99494 D29 1.67471 0.02104 0.00000 0.08688 0.08294 1.75764 D30 -1.61448 -0.00072 0.00000 0.05905 0.05426 -1.56022 D31 0.03225 -0.00145 0.00000 0.00365 0.00258 0.03484 D32 -3.00276 0.01666 0.00000 0.04551 0.04670 -2.95606 D33 1.10530 0.00775 0.00000 -0.01845 -0.01859 1.08671 D34 0.18988 0.00205 0.00000 0.00742 0.00583 0.19571 D35 -2.84513 0.02016 0.00000 0.04928 0.04995 -2.79519 D36 1.26293 0.01124 0.00000 -0.01467 -0.01534 1.24759 D37 -1.07661 -0.01329 0.00000 -0.05171 -0.05307 -1.12968 D38 2.17156 0.00482 0.00000 -0.00985 -0.00895 2.16261 D39 -0.00356 -0.00409 0.00000 -0.07380 -0.07424 -0.07780 D40 3.06567 -0.01935 0.00000 -0.01888 -0.02102 3.04465 D41 0.03066 -0.00124 0.00000 0.02298 0.02309 0.05375 D42 -2.14447 -0.01016 0.00000 -0.04097 -0.04220 -2.18666 Item Value Threshold Converged? Maximum Force 0.064935 0.000450 NO RMS Force 0.015074 0.000300 NO Maximum Displacement 0.187391 0.001800 NO RMS Displacement 0.049021 0.001200 NO Predicted change in Energy=-4.315314D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023002 0.782048 -0.357111 2 6 0 1.439585 0.665414 -0.436864 3 6 0 0.547697 3.160379 -0.268174 4 6 0 -0.485922 2.135596 -0.255308 5 1 0 -0.519520 0.199355 -1.133349 6 1 0 -1.282007 2.311905 -1.007970 7 1 0 0.202211 4.089409 0.190816 8 1 0 1.805925 -0.258170 -0.874758 9 6 0 1.668901 3.120183 1.450274 10 1 0 2.094584 3.658481 0.590353 11 1 0 1.835644 3.756044 2.312998 12 6 0 2.202255 1.798735 1.537973 13 1 0 2.670395 1.575626 2.493964 14 1 0 1.922803 1.521572 -0.898557 15 1 0 0.943010 3.424418 -1.243296 16 1 0 2.864463 1.493979 0.736616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423613 0.000000 3 C 2.437144 2.654953 0.000000 4 C 1.449641 2.429398 1.455580 0.000000 5 H 1.111938 2.130820 3.264221 2.126291 0.000000 6 H 2.113558 3.231742 2.148260 1.109656 2.249439 7 H 3.357227 3.694431 1.092304 2.118948 4.172149 8 H 2.128104 1.085800 3.692907 3.371408 2.384092 9 C 3.382676 3.104797 2.052261 2.919192 4.471635 10 H 3.669197 3.231509 1.837944 3.113412 4.665859 11 H 4.388599 4.155791 2.945518 3.822527 5.483989 12 C 3.061722 2.401263 2.802464 3.248942 4.135461 13 H 3.970779 3.306529 3.827100 4.223079 5.022656 14 H 2.109337 1.086124 2.230244 2.567635 2.787171 15 H 2.934937 2.917023 1.084828 2.163107 3.542896 16 H 3.126817 2.023327 3.025541 3.552558 4.077273 6 7 8 9 10 6 H 0.000000 7 H 2.607587 0.000000 8 H 4.019746 4.754870 0.000000 9 C 3.924809 2.162593 4.103391 0.000000 10 H 3.971054 1.981516 4.191662 1.100198 0.000000 11 H 4.778505 2.698684 5.126069 1.084627 1.744727 12 C 4.345716 3.325988 3.195185 1.427719 2.090031 13 H 5.331710 4.208982 3.931718 2.116114 2.879857 14 H 3.302636 3.277340 1.783734 2.852547 2.610123 15 H 2.498752 1.745759 3.800249 2.806206 2.177884 16 H 4.572286 3.757891 2.605197 2.140845 2.301994 11 12 13 14 15 11 H 0.000000 12 C 2.136849 0.000000 13 H 2.341747 1.087590 0.000000 14 H 3.913380 2.468115 3.474336 0.000000 15 H 3.681576 3.458901 4.513203 2.167870 0.000000 16 H 2.942853 1.083314 1.769916 1.887134 3.367288 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 -1.515944 0.472071 -0.467318 2 6 0 -0.764059 1.299398 0.414085 3 6 0 -0.071988 -1.263507 0.450523 4 6 0 -1.148881 -0.930324 -0.470349 5 1 0 -2.616259 0.605749 -0.378757 6 1 0 -2.046162 -1.569890 -0.339280 7 1 0 0.438177 -2.184713 0.160283 8 1 0 -1.245291 2.228961 0.702688 9 6 0 1.718224 -0.472670 -0.167129 10 1 0 1.651875 -0.794952 0.882713 11 1 0 2.672035 -0.838059 -0.532027 12 6 0 1.504984 0.934369 -0.281805 13 1 0 2.316637 1.463706 -0.775640 14 1 0 -0.390952 0.777697 1.290604 15 1 0 -0.355644 -1.380598 1.491043 16 1 0 1.241568 1.456077 0.630336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8506635 3.1420685 2.2010453 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 140.1295275274 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=883512. SCF Done: E(RAM1) = 0.356281199799 A.U. after 17 cycles Convg = 0.3876D-08 -V/T = 1.0169 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 0.018035758 0.078963679 -0.043787315 2 6 -0.053026636 -0.009043668 -0.000692592 3 6 -0.086655335 0.010130045 0.043668159 4 6 0.070790989 -0.055152533 -0.048008390 5 1 -0.011138902 -0.021498813 0.030666889 6 1 -0.022720235 0.009223394 0.033351225 7 1 -0.017389380 0.019643916 -0.001945878 8 1 0.010657721 -0.015032545 0.014275465 9 6 0.058306804 -0.057192130 -0.038267191 10 1 0.019353131 0.011968332 -0.004860884 11 1 -0.037311052 0.005520570 0.014522080 12 6 0.011570690 0.058154988 -0.014272460 13 1 -0.020494408 -0.025137663 0.015116836 14 1 0.015973761 0.011955345 0.006935144 15 1 0.034577944 -0.015069247 -0.001637777 16 1 0.009469149 -0.007433669 -0.005063311 ------------------------------------------------------------------- Cartesian Forces: Max 0.086655335 RMS 0.033252951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044872680 RMS 0.012351845 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 --- -0.16424 -0.01578 -0.00013 0.00079 0.00370 Eigenvalues --- 0.00602 0.00906 0.01221 0.01314 0.01553 Eigenvalues --- 0.01994 0.02187 0.02455 0.02858 0.03274 Eigenvalues --- 0.03715 0.04502 0.04730 0.05263 0.05687 Eigenvalues --- 0.06333 0.06548 0.06970 0.07739 0.08106 Eigenvalues --- 0.09691 0.12050 0.14308 0.21877 0.26523 Eigenvalues --- 0.29220 0.31614 0.32870 0.35187 0.36351 Eigenvalues --- 0.36377 0.38155 0.40124 0.40413 0.41664 Eigenvalues --- 0.42268 0.45331 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D37 D33 1 0.54587 0.39005 -0.25777 0.21914 -0.19299 R1 D36 D42 A11 A35 1 -0.17448 -0.16893 -0.16855 -0.15188 0.14781 RFO step: Lambda0=6.506359649D-04 Lambda=-9.28427090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.04726139 RMS(Int)= 0.00238081 Iteration 2 RMS(Cart)= 0.00192630 RMS(Int)= 0.00133131 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00133130 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69024 -0.02141 0.00000 -0.02805 -0.02668 2.66356 R2 2.73942 -0.04487 0.00000 -0.01007 -0.00882 2.73060 R3 2.10126 -0.00471 0.00000 -0.00404 -0.00404 2.09722 R4 2.05187 0.01063 0.00000 0.00622 0.00622 2.05809 R5 4.53773 -0.00953 0.00000 0.10915 0.10712 4.64485 R6 2.05248 0.01358 0.00000 0.00620 0.00620 2.05867 R7 3.82353 0.00059 0.00000 0.04257 0.04411 3.86764 R8 2.75065 -0.02106 0.00000 -0.03611 -0.03639 2.71426 R9 2.06416 0.00901 0.00000 0.01114 0.01192 2.07608 R10 3.87821 -0.00800 0.00000 -0.12506 -0.12633 3.75188 R11 3.47321 0.00914 0.00000 0.01008 0.01086 3.48407 R12 2.05003 0.01040 0.00000 0.00974 0.00974 2.05977 R13 2.09695 -0.00486 0.00000 -0.00484 -0.00484 2.09211 R14 4.08671 0.01043 0.00000 0.03299 0.03293 4.11963 R15 2.07907 0.01265 0.00000 0.01721 0.01749 2.09656 R16 2.04965 0.00905 0.00000 0.00883 0.00883 2.05848 R17 2.69800 -0.02716 0.00000 -0.02940 -0.03056 2.66744 R18 2.05525 0.00962 0.00000 0.00749 0.00749 2.06274 R19 2.04717 0.01128 0.00000 0.00507 0.00526 2.05243 A1 2.01503 0.01341 0.00000 0.03168 0.03246 2.04749 A2 1.98609 0.00858 0.00000 0.02691 0.02536 2.01145 A3 1.94661 -0.00102 0.00000 0.00611 0.00324 1.94985 A4 2.01308 0.01279 0.00000 0.03130 0.03005 2.04313 A5 1.80421 -0.01046 0.00000 -0.04867 -0.04858 1.75563 A6 1.98443 0.00385 0.00000 0.03103 0.02954 2.01396 A7 2.25843 -0.00682 0.00000 -0.06065 -0.06028 2.19815 A8 2.24717 -0.00979 0.00000 -0.00490 -0.00499 2.24218 A9 1.92726 0.00109 0.00000 0.01546 0.01398 1.94124 A10 1.92264 -0.00911 0.00000 0.01073 0.01047 1.93310 A11 1.40631 -0.00025 0.00000 -0.03373 -0.03234 1.37397 A12 1.17063 -0.00652 0.00000 -0.03520 -0.03432 1.13631 A13 1.95033 0.00897 0.00000 0.01297 0.01218 1.96251 A14 1.94632 -0.00997 0.00000 -0.00646 -0.00569 1.94063 A15 2.47241 -0.00689 0.00000 0.01001 0.01040 2.48280 A16 2.02424 0.01107 0.00000 0.03834 0.03428 2.05853 A17 1.40952 0.00247 0.00000 0.04562 0.04415 1.45367 A18 1.86080 -0.00360 0.00000 -0.01072 -0.00817 1.85263 A19 2.16319 -0.01065 0.00000 -0.08265 -0.08384 2.07935 A20 1.61803 -0.01388 0.00000 -0.09441 -0.09330 1.52473 A21 1.99046 0.01315 0.00000 0.02567 0.02493 2.01538 A22 1.93113 -0.00047 0.00000 0.00575 0.00429 1.93541 A23 1.97315 0.00892 0.00000 0.02208 0.02130 1.99445 A24 2.40170 -0.01500 0.00000 -0.07237 -0.07380 2.32790 A25 1.84799 0.00628 0.00000 0.03660 0.03681 1.88479 A26 1.14608 0.00273 0.00000 0.03332 0.03214 1.17821 A27 1.88048 -0.01709 0.00000 -0.07949 -0.07793 1.80255 A28 2.35174 0.00767 0.00000 0.04555 0.04448 2.39622 A29 1.84978 -0.00374 0.00000 -0.02113 -0.01851 1.83127 A30 1.93513 0.00911 0.00000 0.00671 0.00582 1.94095 A31 2.02230 0.00598 0.00000 0.02546 0.02431 2.04661 A32 1.84177 0.00258 0.00000 -0.00711 -0.00723 1.83454 A33 2.43842 -0.01796 0.00000 -0.03116 -0.03117 2.40725 A34 1.98741 0.01219 0.00000 0.03009 0.02894 2.01635 A35 2.03007 0.00569 0.00000 0.03436 0.03277 2.06284 A36 1.90646 -0.00477 0.00000 0.00822 0.00676 1.91322 D1 -2.75897 -0.01745 0.00000 -0.06461 -0.06504 -2.82401 D2 0.98408 -0.00392 0.00000 -0.03410 -0.03337 0.95070 D3 -0.50718 -0.00002 0.00000 0.01757 0.01895 -0.48823 D4 0.87242 -0.00773 0.00000 -0.02325 -0.02337 0.84905 D5 -0.47515 0.00304 0.00000 0.00318 0.00295 -0.47221 D6 -3.01530 0.01657 0.00000 0.03370 0.03462 -2.98068 D7 1.77663 0.02047 0.00000 0.08536 0.08694 1.86357 D8 -3.12695 0.01276 0.00000 0.04455 0.04462 -3.08234 D9 0.01243 -0.00004 0.00000 -0.01095 -0.01039 0.00204 D10 2.26006 0.02294 0.00000 0.04619 0.04595 2.30601 D11 -2.29008 -0.02443 0.00000 -0.08677 -0.08598 -2.37606 D12 -0.04246 -0.00146 0.00000 -0.02962 -0.02964 -0.07210 D13 -1.00056 0.01152 0.00000 0.04014 0.03947 -0.96109 D14 1.92710 -0.00757 0.00000 -0.01040 -0.01090 1.91620 D15 2.85622 0.01655 0.00000 0.06247 0.06245 2.91867 D16 -0.49931 -0.00253 0.00000 0.01194 0.01208 -0.48723 D17 0.95931 0.01629 0.00000 0.06974 0.07016 1.02947 D18 -2.39622 -0.00279 0.00000 0.01921 0.01979 -2.37643 D19 -2.74910 0.00109 0.00000 -0.08643 -0.08749 -2.83659 D20 1.30790 -0.01775 0.00000 -0.13674 -0.13723 1.17067 D21 -1.20900 0.00906 0.00000 -0.00270 -0.00206 -1.21106 D22 2.84800 -0.00979 0.00000 -0.05301 -0.05180 2.79620 D23 -0.95072 0.01307 0.00000 0.01884 0.01807 -0.93266 D24 3.10628 -0.00577 0.00000 -0.03147 -0.03167 3.07460 D25 1.39659 -0.01014 0.00000 -0.11263 -0.11487 1.28172 D26 -0.82959 -0.02898 0.00000 -0.16294 -0.16461 -0.99420 D27 -1.97038 0.00621 0.00000 0.06325 0.06070 -1.90967 D28 0.99494 -0.01383 0.00000 -0.01067 -0.01071 0.98424 D29 1.75764 0.01934 0.00000 0.13684 0.13176 1.88940 D30 -1.56022 -0.00070 0.00000 0.06292 0.06035 -1.49987 D31 0.03484 -0.00065 0.00000 -0.00817 -0.00830 0.02653 D32 -2.95606 0.01673 0.00000 0.03476 0.03623 -2.91983 D33 1.08671 0.00633 0.00000 -0.03967 -0.03941 1.04730 D34 0.19571 0.00191 0.00000 -0.01950 -0.02068 0.17503 D35 -2.79519 0.01929 0.00000 0.02343 0.02386 -2.77133 D36 1.24759 0.00889 0.00000 -0.05101 -0.05179 1.19580 D37 -1.12968 -0.01150 0.00000 -0.07947 -0.08039 -1.21006 D38 2.16261 0.00587 0.00000 -0.03654 -0.03585 2.12676 D39 -0.07780 -0.00452 0.00000 -0.11097 -0.11149 -0.18930 D40 3.04465 -0.01813 0.00000 -0.07532 -0.07835 2.96630 D41 0.05375 -0.00075 0.00000 -0.03239 -0.03381 0.01994 D42 -2.18666 -0.01114 0.00000 -0.10683 -0.10946 -2.29612 Item Value Threshold Converged? Maximum Force 0.044873 0.000450 NO RMS Force 0.012352 0.000300 NO Maximum Displacement 0.220446 0.001800 NO RMS Displacement 0.047351 0.001200 NO Predicted change in Energy=-3.987292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051198 0.794967 -0.374129 2 6 0 1.446392 0.632526 -0.491282 3 6 0 0.547937 3.176131 -0.234434 4 6 0 -0.449955 2.143060 -0.234715 5 1 0 -0.556048 0.203078 -1.090071 6 1 0 -1.292854 2.324677 -0.929119 7 1 0 0.170061 4.124167 0.172245 8 1 0 1.802893 -0.314444 -0.894120 9 6 0 1.645398 3.113366 1.418894 10 1 0 2.111112 3.692900 0.595404 11 1 0 1.718989 3.759218 2.292987 12 6 0 2.210191 1.823582 1.518570 13 1 0 2.659181 1.579922 2.483207 14 1 0 1.979309 1.474251 -0.932074 15 1 0 1.028354 3.422503 -1.181303 16 1 0 2.860871 1.485069 0.717548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409496 0.000000 3 C 2.436433 2.709819 0.000000 4 C 1.444972 2.437964 1.436323 0.000000 5 H 1.109799 2.133715 3.284805 2.122833 0.000000 6 H 2.110568 3.249391 2.143845 1.107095 2.251659 7 H 3.375829 3.776353 1.098613 2.115377 4.182776 8 H 2.137667 1.089094 3.767521 3.398450 2.422980 9 C 3.336372 3.137346 1.985410 2.840144 4.428436 10 H 3.685276 3.314910 1.843691 3.106472 4.704618 11 H 4.322247 4.195553 2.845911 3.702103 5.409899 12 C 3.049854 2.457947 2.768664 3.201945 4.133173 13 H 3.947417 3.349030 3.793522 4.167847 5.000172 14 H 2.119042 1.089403 2.330649 2.614371 2.840577 15 H 2.917244 2.904283 1.089982 2.172188 3.589339 16 H 3.092291 2.046668 3.019209 3.507324 4.072631 6 7 8 9 10 6 H 0.000000 7 H 2.567350 0.000000 8 H 4.068149 4.848148 0.000000 9 C 3.842983 2.180017 4.138202 0.000000 10 H 3.972806 2.032913 4.286314 1.109452 0.000000 11 H 4.638003 2.651398 5.172950 1.089302 1.743543 12 C 4.302743 3.356697 3.249326 1.411548 2.087200 13 H 5.274202 4.243754 3.965878 2.124139 2.885975 14 H 3.380870 3.393369 1.797774 2.885350 2.696844 15 H 2.580082 1.749597 3.827161 2.690230 2.098135 16 H 4.546414 3.808235 2.637240 2.149560 2.334861 11 12 13 14 15 11 H 0.000000 12 C 2.141889 0.000000 13 H 2.381066 1.091552 0.000000 14 H 3.961042 2.486160 3.483896 0.000000 15 H 3.558236 3.352999 4.413993 2.182228 0.000000 16 H 2.992934 1.086099 1.779670 1.870433 3.273745 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 -1.527231 0.379109 -0.455512 2 6 0 -0.882980 1.288229 0.407690 3 6 0 0.027251 -1.263784 0.450410 4 6 0 -1.057012 -0.987203 -0.450091 5 1 0 -2.635772 0.431914 -0.456707 6 1 0 -1.904087 -1.695932 -0.373759 7 1 0 0.544656 -2.202172 0.208188 8 1 0 -1.409624 2.214093 0.634728 9 6 0 1.704833 -0.393085 -0.157418 10 1 0 1.721767 -0.699988 0.908606 11 1 0 2.636846 -0.773420 -0.573684 12 6 0 1.455971 0.990332 -0.286624 13 1 0 2.222472 1.558689 -0.816655 14 1 0 -0.448085 0.851409 1.305941 15 1 0 -0.192700 -1.305507 1.517153 16 1 0 1.139529 1.539325 0.595466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8143727 3.1968617 2.2171003 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 140.2997510255 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=883512. SCF Done: E(RAM1) = 0.317580158868 A.U. after 16 cycles Convg = 0.3276D-08 -V/T = 1.0150 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 0.016253497 0.066221109 -0.041637831 2 6 -0.047084155 -0.006434744 -0.004936402 3 6 -0.071526236 0.014743975 0.041424559 4 6 0.058913889 -0.049681158 -0.047762287 5 1 -0.008591043 -0.020570250 0.029359819 6 1 -0.020847034 0.008266247 0.032506768 7 1 -0.015626374 0.015459760 -0.003609430 8 1 0.007686699 -0.011199509 0.013509762 9 6 0.052720548 -0.036646636 -0.038751888 10 1 0.018091137 0.009632905 -0.001212505 11 1 -0.035246241 0.000620032 0.010466969 12 6 0.016183009 0.044551487 -0.008639317 13 1 -0.020752135 -0.022169806 0.011604575 14 1 0.012859125 0.008956024 0.008569285 15 1 0.030320896 -0.015875986 0.002306617 16 1 0.006644421 -0.005873451 -0.003198696 ------------------------------------------------------------------- Cartesian Forces: Max 0.071526236 RMS 0.028895650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.036141871 RMS 0.010536783 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 --- -0.16179 -0.01022 -0.00160 0.00072 0.00509 Eigenvalues --- 0.00635 0.01073 0.01254 0.01286 0.01541 Eigenvalues --- 0.01990 0.02175 0.02442 0.02890 0.03272 Eigenvalues --- 0.03671 0.04471 0.04765 0.05319 0.05623 Eigenvalues --- 0.06291 0.06502 0.06895 0.07706 0.07960 Eigenvalues --- 0.09579 0.11861 0.14231 0.21809 0.26701 Eigenvalues --- 0.29219 0.31536 0.32892 0.34985 0.36196 Eigenvalues --- 0.36291 0.38152 0.40087 0.40382 0.41609 Eigenvalues --- 0.42257 0.45319 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D37 D33 1 0.52917 0.40922 -0.25784 0.22944 -0.19550 R1 D36 D42 D38 A11 1 -0.17649 -0.16706 -0.16112 0.14909 -0.14540 RFO step: Lambda0=1.224094188D-03 Lambda=-7.89376706D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.04457537 RMS(Int)= 0.00264679 Iteration 2 RMS(Cart)= 0.00227834 RMS(Int)= 0.00164869 Iteration 3 RMS(Cart)= 0.00000296 RMS(Int)= 0.00164869 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66356 -0.01955 0.00000 -0.03629 -0.03529 2.62827 R2 2.73060 -0.03614 0.00000 -0.01302 -0.01186 2.71874 R3 2.09722 -0.00327 0.00000 -0.00234 -0.00234 2.09488 R4 2.05809 0.00726 0.00000 0.00509 0.00509 2.06318 R5 4.64485 -0.00793 0.00000 0.10552 0.10150 4.74635 R6 2.05867 0.00974 0.00000 0.00614 0.00614 2.06481 R7 3.86764 0.00210 0.00000 0.03978 0.04266 3.91030 R8 2.71426 -0.01260 0.00000 -0.00997 -0.00993 2.70433 R9 2.07608 0.00689 0.00000 0.00422 0.00430 2.08038 R10 3.75188 -0.00925 0.00000 -0.10444 -0.10581 3.64607 R11 3.48407 0.00870 0.00000 0.04254 0.04392 3.52799 R12 2.05977 0.00777 0.00000 0.00818 0.00818 2.06795 R13 2.09211 -0.00316 0.00000 -0.00309 -0.00309 2.08901 R14 4.11963 0.00847 0.00000 -0.02671 -0.02681 4.09283 R15 2.09656 0.00911 0.00000 0.01504 0.01632 2.11289 R16 2.05848 0.00639 0.00000 0.00476 0.00476 2.06325 R17 2.66744 -0.01851 0.00000 -0.02477 -0.02562 2.64182 R18 2.06274 0.00667 0.00000 0.00531 0.00531 2.06805 R19 2.05243 0.00811 0.00000 0.00242 0.00333 2.05576 A1 2.04749 0.01093 0.00000 0.01633 0.01521 2.06271 A2 2.01145 0.00601 0.00000 0.02300 0.02199 2.03344 A3 1.94985 -0.00085 0.00000 0.00697 0.00633 1.95618 A4 2.04313 0.00921 0.00000 0.01919 0.01841 2.06155 A5 1.75563 -0.00783 0.00000 -0.02811 -0.02694 1.72869 A6 2.01396 0.00346 0.00000 0.02933 0.02750 2.04146 A7 2.19815 -0.00509 0.00000 -0.03023 -0.03154 2.16661 A8 2.24218 -0.00906 0.00000 0.00004 -0.00058 2.24160 A9 1.94124 0.00107 0.00000 0.01469 0.01355 1.95479 A10 1.93310 -0.00757 0.00000 -0.02006 -0.01985 1.91326 A11 1.37397 -0.00006 0.00000 -0.05272 -0.05203 1.32193 A12 1.13631 -0.00571 0.00000 -0.01084 -0.01011 1.12619 A13 1.96251 0.00811 0.00000 0.01489 0.01556 1.97807 A14 1.94063 -0.00752 0.00000 0.00123 0.00284 1.94347 A15 2.48280 -0.00556 0.00000 -0.00567 -0.00660 2.47620 A16 2.05853 0.00690 0.00000 0.00715 0.00494 2.06347 A17 1.45367 0.00259 0.00000 0.05383 0.05175 1.50541 A18 1.85263 -0.00250 0.00000 -0.01599 -0.01535 1.83729 A19 2.07935 -0.00970 0.00000 -0.03023 -0.03135 2.04800 A20 1.52473 -0.01160 0.00000 -0.05183 -0.05096 1.47377 A21 2.01538 0.01084 0.00000 0.01335 0.01132 2.02671 A22 1.93541 -0.00086 0.00000 0.00560 0.00467 1.94008 A23 1.99445 0.00747 0.00000 0.02210 0.02287 2.01732 A24 2.32790 -0.01364 0.00000 -0.11313 -0.11383 2.21406 A25 1.88479 0.00492 0.00000 0.05579 0.05491 1.93970 A26 1.17821 0.00319 0.00000 0.07674 0.07506 1.25327 A27 1.80255 -0.01447 0.00000 -0.11847 -0.11798 1.68457 A28 2.39622 0.00576 0.00000 0.05712 0.05564 2.45186 A29 1.83127 -0.00215 0.00000 0.00803 0.01274 1.84401 A30 1.94095 0.00679 0.00000 -0.00841 -0.01027 1.93068 A31 2.04661 0.00502 0.00000 0.03415 0.03107 2.07768 A32 1.83454 0.00159 0.00000 -0.04298 -0.04329 1.79125 A33 2.40725 -0.01579 0.00000 0.01386 0.01444 2.42169 A34 2.01635 0.01052 0.00000 0.02300 0.02223 2.03858 A35 2.06284 0.00302 0.00000 0.04216 0.04123 2.10407 A36 1.91322 -0.00363 0.00000 -0.00133 -0.00320 1.91002 D1 -2.82401 -0.01569 0.00000 -0.02645 -0.02636 -2.85037 D2 0.95070 -0.00257 0.00000 -0.01449 -0.01390 0.93680 D3 -0.48823 0.00062 0.00000 0.05332 0.05439 -0.43384 D4 0.84905 -0.00607 0.00000 0.04851 0.04754 0.89659 D5 -0.47221 0.00295 0.00000 0.03158 0.03143 -0.44078 D6 -2.98068 0.01608 0.00000 0.04354 0.04389 -2.93679 D7 1.86357 0.01927 0.00000 0.11135 0.11218 1.97575 D8 -3.08234 0.01257 0.00000 0.10654 0.10533 -2.97701 D9 0.00204 -0.00065 0.00000 0.00823 0.00711 0.00915 D10 2.30601 0.01958 0.00000 0.05848 0.05708 2.36309 D11 -2.37606 -0.02138 0.00000 -0.05455 -0.05478 -2.43085 D12 -0.07210 -0.00115 0.00000 -0.00430 -0.00481 -0.07690 D13 -0.96109 0.00855 0.00000 -0.02991 -0.02954 -0.99063 D14 1.91620 -0.00789 0.00000 -0.06116 -0.06153 1.85467 D15 2.91867 0.01400 0.00000 -0.02398 -0.02343 2.89524 D16 -0.48723 -0.00244 0.00000 -0.05522 -0.05542 -0.54265 D17 1.02947 0.01315 0.00000 -0.00212 -0.00112 1.02835 D18 -2.37643 -0.00329 0.00000 -0.03337 -0.03311 -2.40954 D19 -2.83659 -0.00077 0.00000 -0.04342 -0.04495 -2.88154 D20 1.17067 -0.01784 0.00000 -0.08740 -0.08824 1.08243 D21 -1.21106 0.00763 0.00000 0.00124 0.00204 -1.20902 D22 2.79620 -0.00943 0.00000 -0.04273 -0.04125 2.75495 D23 -0.93266 0.01138 0.00000 0.07402 0.07134 -0.86132 D24 3.07460 -0.00569 0.00000 0.03005 0.02805 3.10265 D25 1.28172 -0.01059 0.00000 -0.04053 -0.04175 1.23997 D26 -0.99420 -0.02766 0.00000 -0.08451 -0.08505 -1.07925 D27 -1.90967 0.00525 0.00000 0.04648 0.03941 -1.87026 D28 0.98424 -0.01220 0.00000 -0.06033 -0.06023 0.92401 D29 1.88940 0.01680 0.00000 0.07307 0.06782 1.95722 D30 -1.49987 -0.00065 0.00000 -0.03374 -0.03181 -1.53169 D31 0.02653 -0.00091 0.00000 0.04604 0.04652 0.07306 D32 -2.91983 0.01555 0.00000 0.06801 0.06868 -2.85115 D33 1.04730 0.00563 0.00000 -0.00501 -0.00604 1.04126 D34 0.17503 0.00117 0.00000 0.08028 0.08197 0.25700 D35 -2.77133 0.01764 0.00000 0.10225 0.10412 -2.66721 D36 1.19580 0.00772 0.00000 0.02924 0.02941 1.22520 D37 -1.21006 -0.01167 0.00000 -0.03608 -0.03559 -1.24566 D38 2.12676 0.00479 0.00000 -0.01411 -0.01344 2.11332 D39 -0.18930 -0.00512 0.00000 -0.08712 -0.08815 -0.27745 D40 2.96630 -0.01820 0.00000 -0.06586 -0.06845 2.89785 D41 0.01994 -0.00173 0.00000 -0.04389 -0.04629 -0.02635 D42 -2.29612 -0.01165 0.00000 -0.11690 -0.12101 -2.41712 Item Value Threshold Converged? Maximum Force 0.036142 0.000450 NO RMS Force 0.010537 0.000300 NO Maximum Displacement 0.178748 0.001800 NO RMS Displacement 0.044513 0.001200 NO Predicted change in Energy=-2.998492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076315 0.802855 -0.396870 2 6 0 1.449321 0.633501 -0.540253 3 6 0 0.547045 3.184942 -0.210239 4 6 0 -0.428362 2.137796 -0.215001 5 1 0 -0.569167 0.201126 -1.067829 6 1 0 -1.318346 2.317281 -0.845676 7 1 0 0.162007 4.137753 0.184545 8 1 0 1.811260 -0.312166 -0.948560 9 6 0 1.654304 3.106445 1.367880 10 1 0 2.179462 3.668020 0.556110 11 1 0 1.624400 3.784326 2.223252 12 6 0 2.213666 1.835346 1.528508 13 1 0 2.620534 1.596455 2.515941 14 1 0 2.016953 1.486864 -0.919000 15 1 0 1.036060 3.441080 -1.155108 16 1 0 2.857574 1.413352 0.759907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390822 0.000000 3 C 2.435315 2.726328 0.000000 4 C 1.438695 2.427836 1.431068 0.000000 5 H 1.108563 2.130629 3.299174 2.120810 0.000000 6 H 2.107129 3.253979 2.153206 1.105457 2.255822 7 H 3.386286 3.802932 1.100890 2.123205 4.195246 8 H 2.134869 1.091787 3.791190 3.399460 2.438058 9 C 3.303168 3.130246 1.929416 2.789496 4.395155 10 H 3.679751 3.308084 1.866934 3.120408 4.712908 11 H 4.260372 4.194676 2.727972 3.587473 5.336879 12 C 3.056369 2.511659 2.760847 3.179876 4.141957 13 H 3.948077 3.411648 3.775540 4.128784 4.996453 14 H 2.122868 1.092650 2.355089 2.626575 2.891936 15 H 2.907966 2.903675 1.094313 2.174139 3.616860 16 H 3.073474 2.069242 3.068918 3.503233 4.068497 6 7 8 9 10 6 H 0.000000 7 H 2.562600 0.000000 8 H 4.088888 4.879113 0.000000 9 C 3.789361 2.165832 4.132484 0.000000 10 H 4.003019 2.104480 4.271005 1.118091 0.000000 11 H 4.497809 2.533738 5.184260 1.091823 1.760961 12 C 4.283003 3.364018 3.302969 1.397991 2.074951 13 H 5.228272 4.235322 4.037390 2.128782 2.885630 14 H 3.437905 3.418458 1.810992 2.825664 2.638143 15 H 2.627146 1.744704 3.838027 2.619098 2.070541 16 H 4.564350 3.875498 2.644058 2.164267 2.363238 11 12 13 14 15 11 H 0.000000 12 C 2.151377 0.000000 13 H 2.421720 1.094364 0.000000 14 H 3.912311 2.480007 3.489289 0.000000 15 H 3.446342 3.341696 4.403384 2.199286 0.000000 16 H 3.046902 1.087863 1.781395 1.879036 3.331197 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 -1.532200 0.340719 -0.436221 2 6 0 -0.942816 1.265707 0.419004 3 6 0 0.077076 -1.262569 0.441535 4 6 0 -1.010876 -1.000126 -0.450340 5 1 0 -2.638957 0.358184 -0.497013 6 1 0 -1.827013 -1.745680 -0.440137 7 1 0 0.607334 -2.201138 0.218216 8 1 0 -1.491130 2.183294 0.641229 9 6 0 1.682174 -0.351719 -0.121186 10 1 0 1.737954 -0.592846 0.969169 11 1 0 2.569290 -0.804265 -0.568740 12 6 0 1.446732 1.013004 -0.312181 13 1 0 2.193246 1.566384 -0.890211 14 1 0 -0.432060 0.870426 1.300347 15 1 0 -0.130814 -1.297496 1.515352 16 1 0 1.091609 1.633039 0.508117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8255317 3.2223429 2.2339878 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 140.5173211279 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=883512. SCF Done: E(RAM1) = 0.288466424129 A.U. after 16 cycles Convg = 0.2375D-08 -V/T = 1.0136 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 0.006102226 0.057045018 -0.037862979 2 6 -0.031466336 -0.007096937 -0.009307598 3 6 -0.060611130 0.014958867 0.042934461 4 6 0.049346360 -0.039179102 -0.047453172 5 1 -0.006648773 -0.019772426 0.027720278 6 1 -0.018148237 0.007796150 0.032027107 7 1 -0.015983616 0.013501293 -0.003399371 8 1 0.006358078 -0.008792681 0.012264589 9 6 0.043046996 -0.019982454 -0.042142619 10 1 0.016212404 0.007595018 0.001982886 11 1 -0.030287961 -0.002236370 0.006540945 12 6 0.020684754 0.029952094 -0.003103588 13 1 -0.021341325 -0.018713037 0.009770188 14 1 0.010810257 0.005560236 0.009443336 15 1 0.027451624 -0.016239450 0.002944049 16 1 0.004474678 -0.004396220 -0.002358513 ------------------------------------------------------------------- Cartesian Forces: Max 0.060611130 RMS 0.025005513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025997695 RMS 0.008972093 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 --- -0.15689 -0.01125 -0.00061 0.00246 0.00592 Eigenvalues --- 0.00747 0.01094 0.01224 0.01295 0.01530 Eigenvalues --- 0.01982 0.02183 0.02416 0.02892 0.03238 Eigenvalues --- 0.03597 0.04444 0.04738 0.05353 0.05573 Eigenvalues --- 0.06203 0.06471 0.06822 0.07624 0.07891 Eigenvalues --- 0.09378 0.11621 0.14138 0.21793 0.26751 Eigenvalues --- 0.29118 0.31486 0.32897 0.34604 0.36054 Eigenvalues --- 0.36117 0.38150 0.40087 0.40325 0.41542 Eigenvalues --- 0.42219 0.45401 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D37 D33 1 0.49346 0.43995 -0.25354 0.24004 -0.20224 D36 R1 D38 D42 A11 1 -0.17961 -0.16635 0.15501 -0.14166 -0.13270 RFO step: Lambda0=3.108227389D-03 Lambda=-6.73272491D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.04577041 RMS(Int)= 0.00189149 Iteration 2 RMS(Cart)= 0.00164617 RMS(Int)= 0.00105021 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00105020 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62827 -0.00822 0.00000 -0.03603 -0.03526 2.59301 R2 2.71874 -0.02585 0.00000 -0.00943 -0.00828 2.71046 R3 2.09488 -0.00217 0.00000 -0.00214 -0.00214 2.09274 R4 2.06318 0.00514 0.00000 0.00358 0.00358 2.06676 R5 4.74635 -0.00628 0.00000 0.18239 0.18026 4.92661 R6 2.06481 0.00669 0.00000 0.00159 0.00159 2.06640 R7 3.91030 0.00186 0.00000 0.05889 0.06085 3.97115 R8 2.70433 -0.00965 0.00000 -0.02078 -0.02044 2.68388 R9 2.08038 0.00586 0.00000 0.01299 0.01388 2.09426 R10 3.64607 -0.01080 0.00000 -0.10601 -0.10638 3.53969 R11 3.52799 0.00820 0.00000 0.03519 0.03493 3.56293 R12 2.06795 0.00592 0.00000 0.00855 0.00855 2.07650 R13 2.08901 -0.00240 0.00000 -0.00418 -0.00418 2.08483 R14 4.09283 0.00757 0.00000 0.01912 0.01872 4.11155 R15 2.11289 0.00562 0.00000 0.00720 0.00756 2.12045 R16 2.06325 0.00457 0.00000 0.00853 0.00853 2.07178 R17 2.64182 -0.00753 0.00000 -0.01893 -0.02009 2.62173 R18 2.06805 0.00497 0.00000 0.00419 0.00419 2.07224 R19 2.05576 0.00614 0.00000 -0.00107 -0.00061 2.05515 A1 2.06271 0.00891 0.00000 0.02954 0.02985 2.09256 A2 2.03344 0.00409 0.00000 0.01792 0.01644 2.04988 A3 1.95618 -0.00022 0.00000 0.00916 0.00647 1.96265 A4 2.06155 0.00847 0.00000 0.02731 0.02603 2.08757 A5 1.72869 -0.00779 0.00000 -0.04947 -0.04897 1.67972 A6 2.04146 0.00238 0.00000 0.02937 0.02638 2.06784 A7 2.16661 -0.00546 0.00000 -0.07405 -0.07349 2.09312 A8 2.24160 -0.00793 0.00000 0.00511 0.00505 2.24664 A9 1.95479 0.00016 0.00000 0.01486 0.01324 1.96803 A10 1.91326 -0.00627 0.00000 0.02507 0.02488 1.93814 A11 1.32193 0.00059 0.00000 -0.05508 -0.05350 1.26843 A12 1.12619 -0.00517 0.00000 -0.05009 -0.04886 1.07733 A13 1.97807 0.00673 0.00000 0.00658 0.00560 1.98367 A14 1.94347 -0.00547 0.00000 0.00741 0.00832 1.95179 A15 2.47620 -0.00447 0.00000 0.01786 0.01803 2.49424 A16 2.06347 0.00463 0.00000 0.00942 0.00745 2.07091 A17 1.50541 0.00281 0.00000 0.02526 0.02427 1.52969 A18 1.83729 -0.00174 0.00000 0.00385 0.00549 1.84278 A19 2.04800 -0.00938 0.00000 -0.06738 -0.06883 1.97917 A20 1.47377 -0.01019 0.00000 -0.06643 -0.06533 1.40844 A21 2.02671 0.01010 0.00000 0.02979 0.02998 2.05668 A22 1.94008 -0.00101 0.00000 0.00776 0.00613 1.94621 A23 2.01732 0.00566 0.00000 0.01785 0.01603 2.03335 A24 2.21406 -0.01168 0.00000 -0.02957 -0.03010 2.18397 A25 1.93970 0.00442 0.00000 0.02266 0.02200 1.96170 A26 1.25327 0.00348 0.00000 0.03126 0.03063 1.28391 A27 1.68457 -0.01184 0.00000 -0.02907 -0.02789 1.65668 A28 2.45186 0.00503 0.00000 0.02819 0.02687 2.47873 A29 1.84401 -0.00130 0.00000 -0.01599 -0.01515 1.82885 A30 1.93068 0.00523 0.00000 0.00695 0.00590 1.93658 A31 2.07768 0.00252 0.00000 -0.00861 -0.00869 2.06899 A32 1.79125 0.00157 0.00000 -0.00555 -0.00560 1.78565 A33 2.42169 -0.01359 0.00000 -0.02758 -0.02710 2.39458 A34 2.03858 0.00821 0.00000 0.02236 0.02088 2.05946 A35 2.10407 0.00139 0.00000 0.03136 0.02849 2.13256 A36 1.91002 -0.00227 0.00000 0.01971 0.01791 1.92793 D1 -2.85037 -0.01418 0.00000 -0.05333 -0.05366 -2.90402 D2 0.93680 -0.00200 0.00000 -0.03318 -0.03267 0.90413 D3 -0.43384 0.00099 0.00000 0.05105 0.05250 -0.38134 D4 0.89659 -0.00611 0.00000 -0.02172 -0.02182 0.87477 D5 -0.44078 0.00294 0.00000 0.02675 0.02662 -0.41416 D6 -2.93679 0.01512 0.00000 0.04690 0.04760 -2.88919 D7 1.97575 0.01811 0.00000 0.13113 0.13278 2.10852 D8 -2.97701 0.01100 0.00000 0.05836 0.05845 -2.91855 D9 0.00915 -0.00159 0.00000 -0.01855 -0.01750 -0.00835 D10 2.36309 0.01636 0.00000 0.04775 0.04826 2.41135 D11 -2.43085 -0.01949 0.00000 -0.09827 -0.09739 -2.52824 D12 -0.07690 -0.00154 0.00000 -0.03197 -0.03164 -0.10854 D13 -0.99063 0.00787 0.00000 0.03625 0.03533 -0.95530 D14 1.85467 -0.00701 0.00000 -0.00745 -0.00809 1.84657 D15 2.89524 0.01280 0.00000 0.05119 0.05118 2.94641 D16 -0.54265 -0.00208 0.00000 0.00748 0.00776 -0.53490 D17 1.02835 0.01196 0.00000 0.07376 0.07457 1.10292 D18 -2.40954 -0.00293 0.00000 0.03005 0.03116 -2.37839 D19 -2.88154 -0.00221 0.00000 -0.08339 -0.08390 -2.96543 D20 1.08243 -0.01811 0.00000 -0.14850 -0.14895 0.93348 D21 -1.20902 0.00715 0.00000 -0.01071 -0.01009 -1.21910 D22 2.75495 -0.00876 0.00000 -0.07582 -0.07515 2.67981 D23 -0.86132 0.00933 0.00000 -0.00379 -0.00393 -0.86525 D24 3.10265 -0.00658 0.00000 -0.06890 -0.06899 3.03366 D25 1.23997 -0.01009 0.00000 -0.10336 -0.10389 1.13608 D26 -1.07925 -0.02600 0.00000 -0.16847 -0.16895 -1.24820 D27 -1.87026 0.00399 0.00000 0.03867 0.03809 -1.83217 D28 0.92401 -0.01034 0.00000 -0.01166 -0.01235 0.91166 D29 1.95722 0.01499 0.00000 0.09740 0.09559 2.05281 D30 -1.53169 0.00066 0.00000 0.04708 0.04514 -1.48655 D31 0.07306 -0.00003 0.00000 -0.01076 -0.01060 0.06246 D32 -2.85115 0.01507 0.00000 0.03030 0.03133 -2.81982 D33 1.04126 0.00570 0.00000 -0.07967 -0.08012 0.96114 D34 0.25700 0.00183 0.00000 -0.01848 -0.01908 0.23792 D35 -2.66721 0.01694 0.00000 0.02258 0.02285 -2.64436 D36 1.22520 0.00756 0.00000 -0.08739 -0.08860 1.13660 D37 -1.24566 -0.01144 0.00000 -0.08502 -0.08542 -1.33108 D38 2.11332 0.00367 0.00000 -0.04396 -0.04349 2.06983 D39 -0.27745 -0.00570 0.00000 -0.15392 -0.15494 -0.43239 D40 2.89785 -0.01634 0.00000 -0.06204 -0.06274 2.83511 D41 -0.02635 -0.00123 0.00000 -0.02097 -0.02081 -0.04717 D42 -2.41712 -0.01060 0.00000 -0.13094 -0.13226 -2.54939 Item Value Threshold Converged? Maximum Force 0.025998 0.000450 NO RMS Force 0.008972 0.000300 NO Maximum Displacement 0.150413 0.001800 NO RMS Displacement 0.045972 0.001200 NO Predicted change in Energy=-3.007234D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099828 0.806636 -0.428748 2 6 0 1.443128 0.593641 -0.610441 3 6 0 0.556497 3.195450 -0.179728 4 6 0 -0.389866 2.136863 -0.209757 5 1 0 -0.600109 0.191456 -1.027114 6 1 0 -1.319646 2.323560 -0.773501 7 1 0 0.134181 4.159757 0.166597 8 1 0 1.790367 -0.369490 -0.995072 9 6 0 1.636547 3.121004 1.348848 10 1 0 2.194992 3.726698 0.587031 11 1 0 1.544805 3.781647 2.218956 12 6 0 2.224226 1.876071 1.520747 13 1 0 2.613898 1.623502 2.514151 14 1 0 2.063445 1.430485 -0.943034 15 1 0 1.114152 3.429879 -1.097064 16 1 0 2.826584 1.407818 0.745736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372163 0.000000 3 C 2.444788 2.782272 0.000000 4 C 1.434316 2.429393 1.420251 0.000000 5 H 1.107430 2.123720 3.328630 2.120585 0.000000 6 H 2.105901 3.263759 2.152364 1.103246 2.264491 7 H 3.405736 3.877411 1.108233 2.123292 4.208508 8 H 2.135864 1.093681 3.859536 3.413494 2.455618 9 C 3.298128 3.203714 1.873124 2.739368 4.385211 10 H 3.734740 3.437337 1.885420 3.137505 4.787065 11 H 4.236624 4.263708 2.659711 3.513818 5.294062 12 C 3.075270 2.607049 2.722809 3.145812 4.160095 13 H 3.955815 3.492047 3.736429 4.087275 4.992109 14 H 2.123551 1.093490 2.443077 2.656200 2.938840 15 H 2.890831 2.896424 1.098837 2.172850 3.664828 16 H 3.029196 2.101440 3.034041 3.433661 4.045338 6 7 8 9 10 6 H 0.000000 7 H 2.523691 0.000000 8 H 4.119926 4.960495 0.000000 9 C 3.725501 2.175737 4.207276 0.000000 10 H 4.021507 2.147381 4.409709 1.122093 0.000000 11 H 4.391571 2.518929 5.255684 1.096337 1.757539 12 C 4.245332 3.378939 3.400018 1.387361 2.073041 13 H 5.174118 4.253539 4.118843 2.134399 2.883177 14 H 3.503088 3.521685 1.821316 2.879726 2.762426 15 H 2.692955 1.757813 3.860424 2.520077 2.022991 16 H 4.509754 3.893276 2.694992 2.171390 2.408589 11 12 13 14 15 11 H 0.000000 12 C 2.140170 0.000000 13 H 2.426457 1.096580 0.000000 14 H 3.974309 2.508907 3.506050 0.000000 15 H 3.362320 3.240296 4.307332 2.218661 0.000000 16 H 3.073825 1.087537 1.794170 1.853332 3.227548 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 -1.555255 0.225077 -0.423741 2 6 0 -1.105508 1.215771 0.412373 3 6 0 0.199089 -1.241509 0.441355 4 6 0 -0.907671 -1.054716 -0.428876 5 1 0 -2.648769 0.146369 -0.580056 6 1 0 -1.639970 -1.878425 -0.477814 7 1 0 0.754673 -2.182809 0.258429 8 1 0 -1.723499 2.102153 0.581344 9 6 0 1.692668 -0.254452 -0.109584 10 1 0 1.833700 -0.472994 0.981947 11 1 0 2.581405 -0.673463 -0.595928 12 6 0 1.395182 1.085280 -0.313038 13 1 0 2.089671 1.680762 -0.917664 14 1 0 -0.525160 0.930337 1.294101 15 1 0 0.028288 -1.205608 1.526242 16 1 0 0.938631 1.700971 0.458469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8549335 3.1951002 2.2214627 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 140.5027139162 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=883512. SCF Done: E(RAM1) = 0.259474223616 A.U. after 16 cycles Convg = 0.2399D-08 -V/T = 1.0122 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 -0.001622485 0.044851067 -0.033877264 2 6 -0.018548229 -0.007252427 -0.013088350 3 6 -0.050301129 0.015591147 0.038047747 4 6 0.038578035 -0.029056884 -0.044290126 5 1 -0.004906787 -0.017671822 0.025584871 6 1 -0.016125425 0.006640071 0.030484548 7 1 -0.012979497 0.008332579 -0.004826373 8 1 0.004340264 -0.006369877 0.010346686 9 6 0.038274094 -0.006368882 -0.037987488 10 1 0.014171053 0.006459472 0.002496139 11 1 -0.027888886 -0.004112968 0.004345879 12 6 0.022079798 0.019982538 0.002641022 13 1 -0.020113305 -0.016032102 0.007268995 14 1 0.009200689 0.003824634 0.009702043 15 1 0.022724070 -0.015311235 0.004966224 16 1 0.003117741 -0.003505311 -0.001814555 ------------------------------------------------------------------- Cartesian Forces: Max 0.050301129 RMS 0.021169104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023145687 RMS 0.007495664 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 --- -0.15101 -0.00779 -0.00130 0.00524 0.00596 Eigenvalues --- 0.00684 0.01071 0.01226 0.01284 0.01530 Eigenvalues --- 0.01969 0.02158 0.02401 0.02844 0.03183 Eigenvalues --- 0.03560 0.04383 0.04681 0.05292 0.05507 Eigenvalues --- 0.06148 0.06379 0.06691 0.07556 0.07692 Eigenvalues --- 0.09220 0.11438 0.14027 0.21805 0.26708 Eigenvalues --- 0.29022 0.31373 0.32881 0.34303 0.35879 Eigenvalues --- 0.35949 0.38146 0.40061 0.40287 0.41488 Eigenvalues --- 0.42189 0.45508 Eigenvectors required to have negative eigenvalues: R10 R5 D37 R17 D33 1 0.46767 0.45723 0.25952 -0.25189 -0.19753 D36 D38 R1 D20 R2 1 -0.17033 0.16598 -0.15724 0.13304 0.13271 RFO step: Lambda0=3.770481603D-03 Lambda=-5.61453044D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.429 Iteration 1 RMS(Cart)= 0.04152618 RMS(Int)= 0.00201946 Iteration 2 RMS(Cart)= 0.00171356 RMS(Int)= 0.00105727 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00105726 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59301 0.00093 0.00000 -0.00534 -0.00459 2.58842 R2 2.71046 -0.01662 0.00000 -0.00072 0.00024 2.71071 R3 2.09274 -0.00091 0.00000 -0.00124 -0.00124 2.09150 R4 2.06676 0.00335 0.00000 0.00243 0.00243 2.06918 R5 4.92661 -0.00334 0.00000 0.19953 0.19647 5.12308 R6 2.06640 0.00520 0.00000 0.00196 0.00196 2.06836 R7 3.97115 0.00231 0.00000 0.07331 0.07595 4.04710 R8 2.68388 -0.00537 0.00000 -0.01519 -0.01499 2.66889 R9 2.09426 0.00239 0.00000 0.00380 0.00442 2.09867 R10 3.53969 -0.00949 0.00000 -0.05954 -0.05978 3.47991 R11 3.56293 0.00788 0.00000 0.05227 0.05239 3.61532 R12 2.07650 0.00412 0.00000 0.00820 0.00820 2.08470 R13 2.08483 -0.00086 0.00000 -0.00158 -0.00158 2.08325 R14 4.11155 0.00564 0.00000 -0.00279 -0.00310 4.10844 R15 2.12045 0.00476 0.00000 0.00639 0.00668 2.12712 R16 2.07178 0.00330 0.00000 0.00534 0.00534 2.07712 R17 2.62173 -0.00014 0.00000 -0.01606 -0.01688 2.60485 R18 2.07224 0.00313 0.00000 0.00245 0.00245 2.07468 R19 2.05515 0.00506 0.00000 0.00158 0.00247 2.05761 A1 2.09256 0.00642 0.00000 0.02353 0.02331 2.11587 A2 2.04988 0.00290 0.00000 0.01215 0.01109 2.06097 A3 1.96265 -0.00011 0.00000 0.00615 0.00463 1.96728 A4 2.08757 0.00613 0.00000 0.01225 0.01132 2.09889 A5 1.67972 -0.00649 0.00000 -0.03647 -0.03602 1.64370 A6 2.06784 0.00192 0.00000 0.02462 0.02171 2.08955 A7 2.09312 -0.00468 0.00000 -0.06200 -0.06182 2.03130 A8 2.24664 -0.00648 0.00000 0.01344 0.01329 2.25993 A9 1.96803 -0.00014 0.00000 0.01844 0.01742 1.98545 A10 1.93814 -0.00478 0.00000 0.02335 0.02308 1.96121 A11 1.26843 0.00063 0.00000 -0.06493 -0.06350 1.20493 A12 1.07733 -0.00434 0.00000 -0.04251 -0.04151 1.03582 A13 1.98367 0.00526 0.00000 0.01359 0.01304 1.99670 A14 1.95179 -0.00358 0.00000 0.01313 0.01400 1.96579 A15 2.49424 -0.00301 0.00000 0.01060 0.01118 2.50541 A16 2.07091 0.00231 0.00000 -0.01071 -0.01187 2.05904 A17 1.52969 0.00258 0.00000 0.01093 0.00983 1.53952 A18 1.84278 -0.00109 0.00000 0.00012 0.00114 1.84392 A19 1.97917 -0.00820 0.00000 -0.03220 -0.03296 1.94621 A20 1.40844 -0.00823 0.00000 -0.02872 -0.02810 1.38035 A21 2.05668 0.00794 0.00000 0.01494 0.01430 2.07098 A22 1.94621 -0.00049 0.00000 0.01351 0.01247 1.95869 A23 2.03335 0.00375 0.00000 0.01667 0.01578 2.04913 A24 2.18397 -0.01154 0.00000 -0.08304 -0.08361 2.10036 A25 1.96170 0.00400 0.00000 0.03253 0.03149 1.99319 A26 1.28391 0.00322 0.00000 0.03280 0.03220 1.31611 A27 1.65668 -0.01039 0.00000 -0.07708 -0.07584 1.58084 A28 2.47873 0.00381 0.00000 0.03500 0.03401 2.51274 A29 1.82885 -0.00013 0.00000 0.01777 0.01963 1.84848 A30 1.93658 0.00347 0.00000 -0.00208 -0.00300 1.93358 A31 2.06899 0.00261 0.00000 0.01817 0.01657 2.08556 A32 1.78565 0.00067 0.00000 -0.02693 -0.02633 1.75932 A33 2.39458 -0.01117 0.00000 0.00130 0.00153 2.39611 A34 2.05946 0.00669 0.00000 0.01833 0.01713 2.07659 A35 2.13256 -0.00014 0.00000 0.02750 0.02461 2.15717 A36 1.92793 -0.00136 0.00000 0.01455 0.01286 1.94078 D1 -2.90402 -0.01200 0.00000 -0.03340 -0.03341 -2.93743 D2 0.90413 -0.00117 0.00000 -0.02545 -0.02500 0.87913 D3 -0.38134 0.00166 0.00000 0.06904 0.07014 -0.31120 D4 0.87477 -0.00458 0.00000 0.00417 0.00356 0.87833 D5 -0.41416 0.00284 0.00000 0.03646 0.03648 -0.37768 D6 -2.88919 0.01367 0.00000 0.04441 0.04489 -2.84431 D7 2.10852 0.01650 0.00000 0.13890 0.14003 2.24855 D8 -2.91855 0.01026 0.00000 0.07403 0.07345 -2.84511 D9 -0.00835 -0.00129 0.00000 -0.00284 -0.00252 -0.01087 D10 2.41135 0.01378 0.00000 0.05932 0.05934 2.47069 D11 -2.52824 -0.01634 0.00000 -0.07114 -0.07077 -2.59901 D12 -0.10854 -0.00127 0.00000 -0.00898 -0.00891 -0.11745 D13 -0.95530 0.00567 0.00000 0.01351 0.01264 -0.94266 D14 1.84657 -0.00646 0.00000 -0.01242 -0.01350 1.83307 D15 2.94641 0.01050 0.00000 0.02675 0.02699 2.97340 D16 -0.53490 -0.00163 0.00000 0.00082 0.00085 -0.53405 D17 1.10292 0.00958 0.00000 0.05278 0.05386 1.15679 D18 -2.37839 -0.00256 0.00000 0.02685 0.02772 -2.35066 D19 -2.96543 -0.00327 0.00000 -0.05842 -0.05907 -3.02450 D20 0.93348 -0.01750 0.00000 -0.12235 -0.12274 0.81074 D21 -1.21910 0.00577 0.00000 -0.01425 -0.01394 -1.23304 D22 2.67981 -0.00846 0.00000 -0.07817 -0.07761 2.60220 D23 -0.86525 0.00768 0.00000 0.00238 0.00162 -0.86364 D24 3.03366 -0.00655 0.00000 -0.06155 -0.06205 2.97161 D25 1.13608 -0.00892 0.00000 -0.06202 -0.06245 1.07363 D26 -1.24820 -0.02315 0.00000 -0.12595 -0.12612 -1.37431 D27 -1.83217 0.00440 0.00000 0.06276 0.05939 -1.77278 D28 0.91166 -0.00819 0.00000 -0.01917 -0.01954 0.89212 D29 2.05281 0.01345 0.00000 0.09915 0.09651 2.14932 D30 -1.48655 0.00086 0.00000 0.01723 0.01758 -1.46896 D31 0.06246 0.00083 0.00000 0.01054 0.01111 0.07356 D32 -2.81982 0.01408 0.00000 0.03221 0.03288 -2.78694 D33 0.96114 0.00534 0.00000 -0.07858 -0.07924 0.88191 D34 0.23792 0.00167 0.00000 0.01099 0.01135 0.24927 D35 -2.64436 0.01492 0.00000 0.03266 0.03313 -2.61123 D36 1.13660 0.00618 0.00000 -0.07813 -0.07899 1.05761 D37 -1.33108 -0.00959 0.00000 -0.05441 -0.05422 -1.38530 D38 2.06983 0.00366 0.00000 -0.03274 -0.03244 2.03739 D39 -0.43239 -0.00507 0.00000 -0.14353 -0.14456 -0.57695 D40 2.83511 -0.01445 0.00000 -0.09126 -0.09227 2.74284 D41 -0.04717 -0.00120 0.00000 -0.06959 -0.07049 -0.11766 D42 -2.54939 -0.00993 0.00000 -0.18038 -0.18261 -2.73200 Item Value Threshold Converged? Maximum Force 0.023146 0.000450 NO RMS Force 0.007496 0.000300 NO Maximum Displacement 0.194359 0.001800 NO RMS Displacement 0.041457 0.001200 NO Predicted change in Energy=-2.383934D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112607 0.811381 -0.465009 2 6 0 1.443490 0.567866 -0.678606 3 6 0 0.562190 3.198831 -0.159368 4 6 0 -0.368507 2.137543 -0.205281 5 1 0 -0.624571 0.187527 -1.005676 6 1 0 -1.337158 2.332866 -0.694025 7 1 0 0.133143 4.171814 0.160927 8 1 0 1.772101 -0.404009 -1.061258 9 6 0 1.641015 3.131239 1.331489 10 1 0 2.228899 3.752254 0.599528 11 1 0 1.441954 3.786697 2.191089 12 6 0 2.247655 1.910346 1.535139 13 1 0 2.621865 1.662865 2.537162 14 1 0 2.110829 1.394265 -0.942639 15 1 0 1.144716 3.416041 -1.070673 16 1 0 2.802801 1.377448 0.764807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369735 0.000000 3 C 2.448562 2.822813 0.000000 4 C 1.434445 2.443615 1.412317 0.000000 5 H 1.106773 2.128030 3.345533 2.123384 0.000000 6 H 2.114044 3.293549 2.154826 1.102409 2.281969 7 H 3.418293 3.925591 1.110570 2.126975 4.220147 8 H 2.141636 1.094965 3.906116 3.431382 2.469219 9 C 3.308349 3.263491 1.841490 2.717954 4.388697 10 H 3.776329 3.520059 1.913143 3.162519 4.840067 11 H 4.204108 4.312310 2.577638 3.426379 5.238689 12 C 3.125180 2.711015 2.715205 3.150395 4.203991 13 H 4.004302 3.595657 3.724611 4.085173 5.026696 14 H 2.135597 1.094527 2.503648 2.691331 2.990419 15 H 2.866414 2.890516 1.103174 2.161782 3.682106 16 H 3.011648 2.141632 3.031810 3.402353 4.037004 6 7 8 9 10 6 H 0.000000 7 H 2.504887 0.000000 8 H 4.158465 5.011794 0.000000 9 C 3.689121 2.174095 4.270878 0.000000 10 H 4.050272 2.181879 4.499044 1.125625 0.000000 11 H 4.261569 2.445989 5.314957 1.099165 1.775819 12 C 4.242473 3.387309 3.510508 1.378429 2.065997 13 H 5.153963 4.258528 4.235882 2.138186 2.876525 14 H 3.582093 3.583836 1.833739 2.899907 2.819988 15 H 2.734013 1.763891 3.871238 2.469373 2.019421 16 H 4.492246 3.911551 2.751444 2.178682 2.448752 11 12 13 14 15 11 H 0.000000 12 C 2.144788 0.000000 13 H 2.454102 1.097875 0.000000 14 H 3.998922 2.534649 3.527368 0.000000 15 H 3.296184 3.205284 4.274584 2.244403 0.000000 16 H 3.112983 1.088843 1.804285 1.842412 3.205323 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 -1.572822 0.161532 -0.414061 2 6 0 -1.207611 1.191480 0.411773 3 6 0 0.256258 -1.221885 0.443893 4 6 0 -0.854154 -1.079895 -0.417189 5 1 0 -2.648037 0.033522 -0.643130 6 1 0 -1.523247 -1.948753 -0.529915 7 1 0 0.829946 -2.162098 0.301604 8 1 0 -1.869523 2.053584 0.544434 9 6 0 1.698554 -0.207207 -0.086480 10 1 0 1.881689 -0.386380 1.009600 11 1 0 2.542500 -0.674500 -0.613314 12 6 0 1.401028 1.117871 -0.322517 13 1 0 2.080223 1.712392 -0.947473 14 1 0 -0.563496 0.993249 1.274217 15 1 0 0.082342 -1.140920 1.530259 16 1 0 0.860082 1.748526 0.381208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8658067 3.1315549 2.1923458 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 140.2504083947 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=883512. SCF Done: E(RAM1) = 0.236554124393 A.U. after 15 cycles Convg = 0.5558D-08 -V/T = 1.0111 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 0.003206772 0.036188614 -0.031695242 2 6 -0.021595566 -0.004307257 -0.013086178 3 6 -0.041385001 0.015456007 0.030713382 4 6 0.031929825 -0.024776431 -0.041326652 5 1 -0.002743084 -0.015564892 0.023156668 6 1 -0.013077219 0.004867577 0.029478737 7 1 -0.011918958 0.006030393 -0.004611363 8 1 0.002875653 -0.004262654 0.008577272 9 6 0.031232325 0.003808300 -0.033705476 10 1 0.010952110 0.005483728 0.003229267 11 1 -0.021437598 -0.005945856 0.002156516 12 6 0.022086488 0.011450115 0.006518981 13 1 -0.019146902 -0.013691635 0.005918240 14 1 0.006808225 0.001478182 0.009310182 15 1 0.020106967 -0.014411379 0.006246663 16 1 0.002105962 -0.001802812 -0.000880998 ------------------------------------------------------------------- Cartesian Forces: Max 0.041385001 RMS 0.018369757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021512828 RMS 0.006436768 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 --- -0.14603 -0.00534 -0.00051 0.00402 0.00577 Eigenvalues --- 0.00905 0.01107 0.01209 0.01354 0.01541 Eigenvalues --- 0.01989 0.02129 0.02341 0.02765 0.03148 Eigenvalues --- 0.03515 0.04310 0.04625 0.05165 0.05445 Eigenvalues --- 0.06130 0.06273 0.06557 0.07437 0.07534 Eigenvalues --- 0.09025 0.11111 0.13924 0.21702 0.26751 Eigenvalues --- 0.29102 0.31246 0.32884 0.33991 0.35723 Eigenvalues --- 0.35795 0.38142 0.40027 0.40239 0.41446 Eigenvalues --- 0.42193 0.45408 Eigenvectors required to have negative eigenvalues: R10 R5 D37 R17 D33 1 0.48520 0.42002 0.27116 -0.24925 -0.19632 D38 D36 R1 D20 D40 1 0.17425 -0.16547 -0.16325 0.15039 0.13210 RFO step: Lambda0=3.206056049D-03 Lambda=-4.85297263D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.04115898 RMS(Int)= 0.00169745 Iteration 2 RMS(Cart)= 0.00171951 RMS(Int)= 0.00084273 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00084273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58842 -0.00564 0.00000 -0.04496 -0.04458 2.54384 R2 2.71071 -0.01333 0.00000 0.00454 0.00542 2.71613 R3 2.09150 -0.00071 0.00000 -0.00005 -0.00005 2.09145 R4 2.06918 0.00165 0.00000 0.00157 0.00157 2.07075 R5 5.12308 -0.00118 0.00000 0.21287 0.21069 5.33377 R6 2.06836 0.00302 0.00000 -0.00017 -0.00017 2.06819 R7 4.04710 0.00280 0.00000 0.08016 0.08214 4.12924 R8 2.66889 -0.00278 0.00000 -0.00777 -0.00723 2.66166 R9 2.09867 0.00206 0.00000 0.00641 0.00706 2.10574 R10 3.47991 -0.00816 0.00000 -0.07711 -0.07711 3.40280 R11 3.61532 0.00641 0.00000 0.03013 0.03000 3.64532 R12 2.08470 0.00262 0.00000 0.00469 0.00469 2.08939 R13 2.08325 -0.00072 0.00000 -0.00165 -0.00165 2.08160 R14 4.10844 0.00481 0.00000 -0.00115 -0.00154 4.10691 R15 2.12712 0.00353 0.00000 0.00641 0.00633 2.13345 R16 2.07712 0.00202 0.00000 0.00545 0.00545 2.08257 R17 2.60485 0.00462 0.00000 0.00355 0.00263 2.60749 R18 2.07468 0.00196 0.00000 0.00020 0.00020 2.07488 R19 2.05761 0.00333 0.00000 0.00007 0.00098 2.05860 A1 2.11587 0.00554 0.00000 0.01755 0.01722 2.13310 A2 2.06097 0.00113 0.00000 0.01661 0.01588 2.07685 A3 1.96728 0.00005 0.00000 0.00341 0.00172 1.96899 A4 2.09889 0.00411 0.00000 0.01722 0.01646 2.11536 A5 1.64370 -0.00479 0.00000 -0.03964 -0.03913 1.60458 A6 2.08955 0.00167 0.00000 0.02321 0.02004 2.10959 A7 2.03130 -0.00347 0.00000 -0.06985 -0.06967 1.96163 A8 2.25993 -0.00571 0.00000 0.01438 0.01409 2.27402 A9 1.98545 -0.00043 0.00000 0.00460 0.00374 1.98919 A10 1.96121 -0.00371 0.00000 0.02833 0.02828 1.98950 A11 1.20493 0.00095 0.00000 -0.05840 -0.05672 1.14821 A12 1.03582 -0.00370 0.00000 -0.04183 -0.04029 0.99553 A13 1.99670 0.00422 0.00000 -0.00079 -0.00164 1.99506 A14 1.96579 -0.00297 0.00000 0.01910 0.01989 1.98567 A15 2.50541 -0.00276 0.00000 0.01536 0.01528 2.52070 A16 2.05904 0.00142 0.00000 0.00302 0.00225 2.06129 A17 1.53952 0.00228 0.00000 0.02655 0.02590 1.56542 A18 1.84392 0.00015 0.00000 0.01377 0.01458 1.85850 A19 1.94621 -0.00767 0.00000 -0.06421 -0.06488 1.88133 A20 1.38035 -0.00708 0.00000 -0.06174 -0.06142 1.31893 A21 2.07098 0.00716 0.00000 0.02935 0.02951 2.10049 A22 1.95869 -0.00093 0.00000 0.00816 0.00731 1.96600 A23 2.04913 0.00244 0.00000 0.00150 -0.00006 2.04907 A24 2.10036 -0.00815 0.00000 -0.00290 -0.00273 2.09763 A25 1.99319 0.00208 0.00000 0.00928 0.00829 2.00148 A26 1.31611 0.00273 0.00000 0.03762 0.03737 1.35348 A27 1.58084 -0.00676 0.00000 -0.00216 -0.00170 1.57914 A28 2.51274 0.00170 0.00000 0.00825 0.00710 2.51984 A29 1.84848 0.00029 0.00000 -0.00906 -0.00931 1.83917 A30 1.93358 0.00315 0.00000 0.00024 -0.00010 1.93348 A31 2.08556 0.00099 0.00000 -0.01910 -0.01888 2.06669 A32 1.75932 0.00023 0.00000 -0.01337 -0.01345 1.74588 A33 2.39611 -0.00962 0.00000 -0.01070 -0.01011 2.38600 A34 2.07659 0.00578 0.00000 0.01707 0.01626 2.09285 A35 2.15717 -0.00200 0.00000 0.01182 0.00888 2.16604 A36 1.94078 -0.00043 0.00000 0.01821 0.01686 1.95765 D1 -2.93743 -0.00985 0.00000 -0.03421 -0.03428 -2.97171 D2 0.87913 -0.00022 0.00000 -0.02876 -0.02824 0.85089 D3 -0.31120 0.00173 0.00000 0.06574 0.06690 -0.24429 D4 0.87833 -0.00362 0.00000 -0.00607 -0.00658 0.87175 D5 -0.37768 0.00292 0.00000 0.03840 0.03856 -0.33912 D6 -2.84431 0.01254 0.00000 0.04385 0.04460 -2.79971 D7 2.24855 0.01449 0.00000 0.13835 0.13974 2.38830 D8 -2.84511 0.00915 0.00000 0.06653 0.06626 -2.77885 D9 -0.01087 -0.00133 0.00000 -0.00458 -0.00377 -0.01464 D10 2.47069 0.01150 0.00000 0.04989 0.05059 2.52128 D11 -2.59901 -0.01369 0.00000 -0.07737 -0.07651 -2.67552 D12 -0.11745 -0.00085 0.00000 -0.02290 -0.02216 -0.13960 D13 -0.94266 0.00391 0.00000 0.00114 0.00034 -0.94232 D14 1.83307 -0.00639 0.00000 -0.01932 -0.02022 1.81286 D15 2.97340 0.00873 0.00000 0.00956 0.00972 2.98311 D16 -0.53405 -0.00158 0.00000 -0.01090 -0.01085 -0.54489 D17 1.15679 0.00750 0.00000 0.05024 0.05132 1.20811 D18 -2.35066 -0.00281 0.00000 0.02977 0.03076 -2.31990 D19 -3.02450 -0.00350 0.00000 -0.07506 -0.07539 -3.09989 D20 0.81074 -0.01588 0.00000 -0.13554 -0.13569 0.67505 D21 -1.23304 0.00444 0.00000 -0.02247 -0.02229 -1.25533 D22 2.60220 -0.00794 0.00000 -0.08295 -0.08259 2.51961 D23 -0.86364 0.00572 0.00000 0.00476 0.00504 -0.85859 D24 2.97161 -0.00666 0.00000 -0.05572 -0.05526 2.91635 D25 1.07363 -0.00913 0.00000 -0.09729 -0.09738 0.97624 D26 -1.37431 -0.02151 0.00000 -0.15777 -0.15769 -1.53200 D27 -1.77278 0.00249 0.00000 -0.00259 -0.00249 -1.77527 D28 0.89212 -0.00787 0.00000 -0.03483 -0.03521 0.85691 D29 2.14932 0.01092 0.00000 0.03786 0.03740 2.18672 D30 -1.46896 0.00056 0.00000 0.00561 0.00467 -1.46429 D31 0.07356 0.00027 0.00000 0.01486 0.01510 0.08867 D32 -2.78694 0.01197 0.00000 0.03636 0.03676 -2.75018 D33 0.88191 0.00444 0.00000 -0.07522 -0.07580 0.80611 D34 0.24927 0.00148 0.00000 0.02969 0.02954 0.27881 D35 -2.61123 0.01319 0.00000 0.05119 0.05120 -2.56003 D36 1.05761 0.00565 0.00000 -0.06040 -0.06136 0.99625 D37 -1.38530 -0.00854 0.00000 -0.04084 -0.04073 -1.42602 D38 2.03739 0.00316 0.00000 -0.01934 -0.01907 2.01831 D39 -0.57695 -0.00437 0.00000 -0.13093 -0.13163 -0.70858 D40 2.74284 -0.01270 0.00000 -0.01239 -0.01241 2.73043 D41 -0.11766 -0.00100 0.00000 0.00911 0.00925 -0.10841 D42 -2.73200 -0.00854 0.00000 -0.10247 -0.10331 -2.83531 Item Value Threshold Converged? Maximum Force 0.021513 0.000450 NO RMS Force 0.006437 0.000300 NO Maximum Displacement 0.143831 0.001800 NO RMS Displacement 0.041991 0.001200 NO Predicted change in Energy=-1.919726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133129 0.801185 -0.508482 2 6 0 1.430213 0.537439 -0.753657 3 6 0 0.570281 3.201949 -0.133367 4 6 0 -0.335157 2.125300 -0.203042 5 1 0 -0.641873 0.171283 -0.985439 6 1 0 -1.333747 2.328907 -0.621068 7 1 0 0.105926 4.174139 0.151068 8 1 0 1.748394 -0.438416 -1.137370 9 6 0 1.634502 3.162521 1.318646 10 1 0 2.246851 3.796267 0.612970 11 1 0 1.418160 3.812355 2.182024 12 6 0 2.251382 1.949767 1.547985 13 1 0 2.605916 1.697806 2.556141 14 1 0 2.139864 1.346460 -0.952844 15 1 0 1.207552 3.404368 -1.013928 16 1 0 2.751633 1.363643 0.777972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346142 0.000000 3 C 2.468903 2.867726 0.000000 4 C 1.437312 2.437418 1.408490 0.000000 5 H 1.106749 2.116916 3.373467 2.127065 0.000000 6 H 2.120928 3.296424 2.150669 1.101538 2.294951 7 H 3.436941 3.974651 1.114308 2.125485 4.227731 8 H 2.131007 1.095796 3.955784 3.433190 2.471475 9 C 3.341920 3.350706 1.800684 2.696464 4.408877 10 H 3.833535 3.626917 1.929021 3.181944 4.903076 11 H 4.237602 4.398118 2.540183 3.407171 5.247282 12 C 3.167854 2.822507 2.687193 3.128433 4.237000 13 H 4.038629 3.699121 3.693198 4.055336 5.041944 14 H 2.126445 1.094439 2.564756 2.700838 3.019961 15 H 2.861193 2.887317 1.105656 2.161829 3.724785 16 H 2.971176 2.185098 2.994696 3.327278 4.005899 6 7 8 9 10 6 H 0.000000 7 H 2.464494 0.000000 8 H 4.174235 5.062948 0.000000 9 C 3.642514 2.173282 4.360245 0.000000 10 H 4.061611 2.222544 4.609197 1.128975 0.000000 11 H 4.198921 2.444919 5.403377 1.102048 1.774519 12 C 4.207338 3.391488 3.628712 1.379822 2.069743 13 H 5.100382 4.262224 4.352105 2.149518 2.882426 14 H 3.625087 3.653942 1.836595 2.951802 2.909429 15 H 2.787321 1.778579 3.882620 2.383627 1.969905 16 H 4.424860 3.910456 2.814683 2.185468 2.489918 11 12 13 14 15 11 H 0.000000 12 C 2.136703 0.000000 13 H 2.453986 1.097979 0.000000 14 H 4.053257 2.574988 3.557194 0.000000 15 H 3.228764 3.125515 4.196805 2.260071 0.000000 16 H 3.121811 1.089363 1.815154 1.835832 3.124044 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 -1.598123 0.083063 -0.399323 2 6 0 -1.344409 1.126802 0.412057 3 6 0 0.343277 -1.191577 0.438377 4 6 0 -0.779415 -1.098260 -0.407022 5 1 0 -2.642667 -0.116708 -0.705771 6 1 0 -1.362203 -2.017018 -0.579150 7 1 0 0.929320 -2.131976 0.320540 8 1 0 -2.061119 1.948535 0.520917 9 6 0 1.719152 -0.144134 -0.063915 10 1 0 1.938026 -0.284756 1.034677 11 1 0 2.582935 -0.579430 -0.592031 12 6 0 1.378153 1.165865 -0.331367 13 1 0 2.021723 1.778381 -0.976503 14 1 0 -0.648552 1.029594 1.251181 15 1 0 0.190601 -1.051056 1.524388 16 1 0 0.740129 1.773883 0.308909 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9526230 3.0414527 2.1612357 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 140.0853842073 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=883512. SCF Done: E(RAM1) = 0.218548369384 A.U. after 15 cycles Convg = 0.4389D-08 -V/T = 1.0103 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 -0.017499650 0.035948088 -0.023318359 2 6 0.001870620 -0.008304381 -0.016123502 3 6 -0.034783624 0.012046889 0.026991231 4 6 0.025015009 -0.017703662 -0.038562038 5 1 -0.001567733 -0.013330525 0.020470647 6 1 -0.010788370 0.002850492 0.027403237 7 1 -0.009579786 0.003228932 -0.005016780 8 1 0.002223497 -0.003536907 0.006507089 9 6 0.031604719 0.004335931 -0.028517698 10 1 0.009451735 0.004307314 0.004001250 11 1 -0.019903644 -0.005845077 0.001385252 12 6 0.018549461 0.009965824 0.007343069 13 1 -0.017622274 -0.010988998 0.004632574 14 1 0.006398420 0.000738033 0.008157885 15 1 0.015104740 -0.012944429 0.004984061 16 1 0.001526879 -0.000767523 -0.000337917 ------------------------------------------------------------------- Cartesian Forces: Max 0.038562038 RMS 0.016147121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017509440 RMS 0.005720818 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 --- -0.14128 -0.00495 -0.00110 0.00471 0.00593 Eigenvalues --- 0.00926 0.01098 0.01189 0.01322 0.01503 Eigenvalues --- 0.01981 0.02135 0.02292 0.02669 0.03104 Eigenvalues --- 0.03472 0.04218 0.04565 0.05314 0.05378 Eigenvalues --- 0.06134 0.06185 0.06403 0.07289 0.07433 Eigenvalues --- 0.08840 0.10798 0.13824 0.21986 0.26843 Eigenvalues --- 0.29360 0.31097 0.32904 0.33637 0.35453 Eigenvalues --- 0.35682 0.38137 0.40021 0.40190 0.41387 Eigenvalues --- 0.42210 0.45418 Eigenvectors required to have negative eigenvalues: R10 R5 D37 R17 D33 1 0.51021 0.37058 0.28416 -0.25236 -0.18842 D38 D20 D36 R1 A26 1 0.18115 0.17833 -0.15755 -0.14742 -0.13650 RFO step: Lambda0=3.772699161D-03 Lambda=-4.26824392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.04121566 RMS(Int)= 0.00222461 Iteration 2 RMS(Cart)= 0.00234815 RMS(Int)= 0.00087078 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00087078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54384 0.01489 0.00000 0.04341 0.04416 2.58800 R2 2.71613 -0.01194 0.00000 -0.02352 -0.02270 2.69342 R3 2.09145 -0.00014 0.00000 -0.00135 -0.00135 2.09011 R4 2.07075 0.00152 0.00000 -0.00041 -0.00041 2.07034 R5 5.33377 0.00042 0.00000 0.22332 0.22024 5.55400 R6 2.06819 0.00321 0.00000 0.00063 0.00063 2.06882 R7 4.12924 0.00199 0.00000 0.07441 0.07714 4.20637 R8 2.66166 -0.00215 0.00000 -0.01009 -0.00998 2.65168 R9 2.10574 -0.00065 0.00000 -0.00154 -0.00090 2.10484 R10 3.40280 -0.00575 0.00000 -0.01261 -0.01252 3.39028 R11 3.64532 0.00725 0.00000 0.06187 0.06179 3.70711 R12 2.08939 0.00237 0.00000 0.00728 0.00728 2.09666 R13 2.08160 -0.00009 0.00000 0.00075 0.00075 2.08235 R14 4.10691 0.00417 0.00000 0.00290 0.00255 4.10946 R15 2.13345 0.00216 0.00000 0.00077 0.00075 2.13420 R16 2.08257 0.00155 0.00000 0.00450 0.00450 2.08707 R17 2.60749 0.00297 0.00000 -0.02013 -0.02083 2.58665 R18 2.07488 0.00109 0.00000 0.00013 0.00013 2.07501 R19 2.05860 0.00249 0.00000 0.00154 0.00308 2.06168 A1 2.13310 0.00322 0.00000 0.02018 0.02005 2.15315 A2 2.07685 0.00114 0.00000 -0.00745 -0.00842 2.06843 A3 1.96899 0.00041 0.00000 0.01627 0.01527 1.98427 A4 2.11536 0.00397 0.00000 0.00412 0.00377 2.11912 A5 1.60458 -0.00544 0.00000 -0.04296 -0.04244 1.56213 A6 2.10959 0.00059 0.00000 0.00549 0.00316 2.11275 A7 1.96163 -0.00448 0.00000 -0.07818 -0.07851 1.88312 A8 2.27402 -0.00403 0.00000 0.03259 0.03208 2.30610 A9 1.98919 -0.00095 0.00000 0.01762 0.01764 2.00683 A10 1.98950 -0.00236 0.00000 0.04782 0.04770 2.03720 A11 1.14821 0.00131 0.00000 -0.04914 -0.04814 1.10007 A12 0.99553 -0.00250 0.00000 -0.02240 -0.02142 0.97412 A13 1.99506 0.00293 0.00000 0.00656 0.00603 2.00109 A14 1.98567 -0.00129 0.00000 0.02855 0.02903 2.01471 A15 2.52070 -0.00150 0.00000 0.01627 0.01645 2.53715 A16 2.06129 -0.00028 0.00000 -0.02452 -0.02489 2.03641 A17 1.56542 0.00177 0.00000 0.00379 0.00328 1.56870 A18 1.85850 -0.00002 0.00000 0.00785 0.00846 1.86696 A19 1.88133 -0.00585 0.00000 -0.02085 -0.02098 1.86035 A20 1.31893 -0.00449 0.00000 -0.01096 -0.01057 1.30835 A21 2.10049 0.00555 0.00000 0.01708 0.01613 2.11662 A22 1.96600 -0.00051 0.00000 0.01898 0.01831 1.98431 A23 2.04907 0.00167 0.00000 0.00358 0.00252 2.05159 A24 2.09763 -0.00914 0.00000 -0.05666 -0.05649 2.04114 A25 2.00148 0.00288 0.00000 0.00488 0.00340 2.00488 A26 1.35348 0.00241 0.00000 0.02795 0.02793 1.38141 A27 1.57914 -0.00685 0.00000 -0.04872 -0.04834 1.53080 A28 2.51984 0.00200 0.00000 0.00049 -0.00089 2.51895 A29 1.83917 0.00093 0.00000 0.01431 0.01478 1.85395 A30 1.93348 0.00176 0.00000 0.00933 0.00938 1.94286 A31 2.06669 0.00138 0.00000 0.01536 0.01397 2.08066 A32 1.74588 0.00022 0.00000 -0.01259 -0.01233 1.73355 A33 2.38600 -0.00711 0.00000 0.00207 0.00229 2.38829 A34 2.09285 0.00373 0.00000 0.00864 0.00812 2.10097 A35 2.16604 -0.00184 0.00000 0.00804 0.00476 2.17080 A36 1.95765 0.00027 0.00000 0.01991 0.01878 1.97643 D1 -2.97171 -0.00821 0.00000 -0.02109 -0.02079 -2.99250 D2 0.85089 -0.00023 0.00000 -0.02746 -0.02692 0.82397 D3 -0.24429 0.00193 0.00000 0.06093 0.06154 -0.18275 D4 0.87175 -0.00299 0.00000 -0.00080 -0.00134 0.87041 D5 -0.33912 0.00275 0.00000 0.04922 0.04935 -0.28977 D6 -2.79971 0.01073 0.00000 0.04285 0.04322 -2.75649 D7 2.38830 0.01289 0.00000 0.13123 0.13168 2.51997 D8 -2.77885 0.00797 0.00000 0.06951 0.06880 -2.71004 D9 -0.01464 -0.00096 0.00000 0.00658 0.00716 -0.00748 D10 2.52128 0.01023 0.00000 0.07150 0.07232 2.59360 D11 -2.67552 -0.01144 0.00000 -0.05340 -0.05358 -2.72910 D12 -0.13960 -0.00025 0.00000 0.01152 0.01158 -0.12802 D13 -0.94232 0.00337 0.00000 -0.00723 -0.00838 -0.95070 D14 1.81286 -0.00510 0.00000 -0.01237 -0.01372 1.79914 D15 2.98311 0.00739 0.00000 0.01000 0.01009 2.99320 D16 -0.54489 -0.00109 0.00000 0.00485 0.00475 -0.54014 D17 1.20811 0.00650 0.00000 0.03358 0.03464 1.24275 D18 -2.31990 -0.00197 0.00000 0.02843 0.02930 -2.29060 D19 -3.09989 -0.00380 0.00000 -0.05576 -0.05605 3.12724 D20 0.67505 -0.01488 0.00000 -0.12904 -0.12907 0.54598 D21 -1.25533 0.00391 0.00000 -0.02458 -0.02459 -1.27992 D22 2.51961 -0.00718 0.00000 -0.09786 -0.09761 2.42200 D23 -0.85859 0.00419 0.00000 -0.00517 -0.00512 -0.86371 D24 2.91635 -0.00689 0.00000 -0.07845 -0.07814 2.83821 D25 0.97624 -0.00643 0.00000 -0.05050 -0.05085 0.92539 D26 -1.53200 -0.01751 0.00000 -0.12379 -0.12388 -1.65588 D27 -1.77527 0.00390 0.00000 0.02789 0.02593 -1.74934 D28 0.85691 -0.00526 0.00000 -0.03937 -0.03970 0.81720 D29 2.18672 0.01066 0.00000 0.05638 0.05494 2.24166 D30 -1.46429 0.00150 0.00000 -0.01089 -0.01069 -1.47498 D31 0.08867 0.00218 0.00000 0.03848 0.03868 0.12735 D32 -2.75018 0.01171 0.00000 0.04330 0.04350 -2.70668 D33 0.80611 0.00515 0.00000 -0.07011 -0.07074 0.73537 D34 0.27881 0.00191 0.00000 0.05458 0.05454 0.33335 D35 -2.56003 0.01144 0.00000 0.05939 0.05936 -2.50067 D36 0.99625 0.00488 0.00000 -0.05402 -0.05488 0.94137 D37 -1.42602 -0.00618 0.00000 -0.00989 -0.00977 -1.43579 D38 2.01831 0.00335 0.00000 -0.00507 -0.00495 2.01336 D39 -0.70858 -0.00321 0.00000 -0.11849 -0.11919 -0.82778 D40 2.73043 -0.01009 0.00000 -0.04981 -0.05041 2.68002 D41 -0.10841 -0.00056 0.00000 -0.04499 -0.04559 -0.15401 D42 -2.83531 -0.00712 0.00000 -0.15841 -0.15984 -2.99515 Item Value Threshold Converged? Maximum Force 0.017509 0.000450 NO RMS Force 0.005721 0.000300 NO Maximum Displacement 0.171130 0.001800 NO RMS Displacement 0.042401 0.001200 NO Predicted change in Energy=-1.730380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.133657 0.808440 -0.550066 2 6 0 1.441241 0.511836 -0.829019 3 6 0 0.575944 3.194366 -0.115666 4 6 0 -0.316759 2.115211 -0.202289 5 1 0 -0.656923 0.165811 -0.980562 6 1 0 -1.346384 2.330626 -0.530510 7 1 0 0.103934 4.167639 0.149988 8 1 0 1.732735 -0.466949 -1.225635 9 6 0 1.655467 3.188210 1.317245 10 1 0 2.280423 3.823861 0.623808 11 1 0 1.370567 3.840950 2.161359 12 6 0 2.262593 1.988912 1.575486 13 1 0 2.594443 1.742198 2.592696 14 1 0 2.183989 1.304867 -0.962990 15 1 0 1.222338 3.378233 -0.998486 16 1 0 2.695763 1.340762 0.812249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369513 0.000000 3 C 2.465150 2.907505 0.000000 4 C 1.425298 2.460522 1.403210 0.000000 5 H 1.106036 2.131898 3.382330 2.126401 0.000000 6 H 2.123194 3.341850 2.147903 1.101934 2.316102 7 H 3.431498 4.013944 1.113833 2.124510 4.227490 8 H 2.154080 1.095578 3.996927 3.451842 2.484132 9 C 3.386157 3.437342 1.794057 2.711086 4.445443 10 H 3.883213 3.712740 1.961716 3.216718 4.958158 11 H 4.251809 4.475528 2.496865 3.378176 5.242998 12 C 3.231695 2.939050 2.675425 3.135202 4.287266 13 H 4.099308 3.814682 3.676731 4.052922 5.081786 14 H 2.149606 1.094770 2.621826 2.736616 3.060807 15 H 2.826683 2.879735 1.109506 2.144288 3.721773 16 H 2.950195 2.225916 2.964879 3.271750 3.979344 6 7 8 9 10 6 H 0.000000 7 H 2.437441 0.000000 8 H 4.217890 5.101445 0.000000 9 C 3.627776 2.174632 4.453358 0.000000 10 H 4.088511 2.253839 4.704407 1.129370 0.000000 11 H 4.112063 2.399312 5.491892 1.104430 1.786671 12 C 4.192458 3.382115 3.762749 1.368797 2.067135 13 H 5.062685 4.248791 4.494722 2.144621 2.882438 14 H 3.701723 3.709557 1.847145 3.004295 2.978683 15 H 2.813327 1.786891 3.885553 2.363540 1.987452 16 H 4.372846 3.891966 2.889327 2.179519 2.524638 11 12 13 14 15 11 H 0.000000 12 C 2.137522 0.000000 13 H 2.467525 1.098048 0.000000 14 H 4.105475 2.630201 3.605916 0.000000 15 H 3.196983 3.104461 4.178023 2.285799 0.000000 16 H 3.134833 1.090993 1.827952 1.847884 3.098553 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 -1.616797 0.028238 -0.395585 2 6 0 -1.432009 1.115647 0.416179 3 6 0 0.371474 -1.164792 0.441328 4 6 0 -0.750300 -1.103417 -0.399418 5 1 0 -2.638282 -0.192970 -0.757456 6 1 0 -1.259973 -2.050544 -0.639094 7 1 0 0.963308 -2.104738 0.358505 8 1 0 -2.188048 1.904640 0.494836 9 6 0 1.746660 -0.113809 -0.030837 10 1 0 1.970257 -0.218501 1.071216 11 1 0 2.585570 -0.596213 -0.563078 12 6 0 1.405046 1.172864 -0.349236 13 1 0 2.042829 1.767834 -1.016284 14 1 0 -0.698135 1.095865 1.228311 15 1 0 0.194162 -0.987956 1.522204 16 1 0 0.683870 1.774197 0.206254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9930355 2.9326851 2.1171916 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 139.6505972655 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=883512. SCF Done: E(RAM1) = 0.203393265057 A.U. after 14 cycles Convg = 0.9660D-08 -V/T = 1.0096 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 0.014845377 0.015733037 -0.028029800 2 6 -0.026394407 0.001791303 -0.007196994 3 6 -0.028388362 0.012949062 0.017585275 4 6 0.017868141 -0.009332281 -0.032810346 5 1 -0.000003063 -0.011113996 0.017364876 6 1 -0.008027947 0.000775886 0.025734434 7 1 -0.008533524 0.002630436 -0.003897766 8 1 0.000659406 -0.001907119 0.005576791 9 6 0.022885897 0.014676950 -0.025155347 10 1 0.006551537 0.003540049 0.002891661 11 1 -0.014638912 -0.006129900 0.000867751 12 6 0.019445049 -0.002029066 0.009574145 13 1 -0.016145031 -0.009826452 0.003889601 14 1 0.004037090 -0.000862897 0.006762006 15 1 0.013653781 -0.011353199 0.006469990 16 1 0.002184967 0.000458186 0.000373723 ------------------------------------------------------------------- Cartesian Forces: Max 0.032810346 RMS 0.013703068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016918572 RMS 0.005067421 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 --- -0.13873 -0.00332 -0.00196 0.00331 0.00561 Eigenvalues --- 0.00902 0.01068 0.01199 0.01314 0.01490 Eigenvalues --- 0.01989 0.02132 0.02269 0.02658 0.03060 Eigenvalues --- 0.03431 0.04109 0.04504 0.05253 0.05325 Eigenvalues --- 0.06009 0.06206 0.06344 0.07150 0.07367 Eigenvalues --- 0.08624 0.10578 0.13737 0.22340 0.26928 Eigenvalues --- 0.30551 0.30986 0.32951 0.33479 0.35289 Eigenvalues --- 0.35777 0.38133 0.40011 0.40144 0.41348 Eigenvalues --- 0.42403 0.45376 Eigenvectors required to have negative eigenvalues: R10 R5 D37 R17 D33 1 0.51411 0.34976 0.28742 -0.24639 -0.19184 D38 D20 R1 D36 A26 1 0.18377 0.18300 -0.16165 -0.15922 -0.13461 RFO step: Lambda0=1.734382381D-03 Lambda=-3.91306010D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.04511377 RMS(Int)= 0.00187783 Iteration 2 RMS(Cart)= 0.00183021 RMS(Int)= 0.00082411 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00082411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58800 -0.01692 0.00000 -0.07711 -0.07677 2.51123 R2 2.69342 -0.00267 0.00000 0.03249 0.03324 2.72666 R3 2.09011 -0.00030 0.00000 0.00174 0.00174 2.09185 R4 2.07034 -0.00014 0.00000 0.00171 0.00171 2.07205 R5 5.55400 0.00066 0.00000 0.20701 0.20475 5.75875 R6 2.06882 0.00129 0.00000 0.00138 0.00138 2.07020 R7 4.20637 0.00261 0.00000 0.10045 0.10222 4.30859 R8 2.65168 -0.00050 0.00000 -0.00629 -0.00580 2.64588 R9 2.10484 0.00050 0.00000 -0.00013 0.00045 2.10529 R10 3.39028 -0.00449 0.00000 -0.05079 -0.05062 3.33965 R11 3.70711 0.00482 0.00000 0.05755 0.05730 3.76441 R12 2.09666 0.00093 0.00000 0.00312 0.00312 2.09978 R13 2.08235 -0.00001 0.00000 -0.00224 -0.00224 2.08012 R14 4.10946 0.00361 0.00000 -0.01151 -0.01182 4.09764 R15 2.13420 0.00226 0.00000 0.00403 0.00439 2.13859 R16 2.08707 0.00082 0.00000 0.00211 0.00211 2.08918 R17 2.58665 0.01200 0.00000 0.02696 0.02633 2.61298 R18 2.07501 0.00093 0.00000 -0.00166 -0.00166 2.07335 R19 2.06168 0.00121 0.00000 0.00234 0.00355 2.06523 A1 2.15315 0.00502 0.00000 0.01628 0.01562 2.16877 A2 2.06843 -0.00104 0.00000 0.01572 0.01529 2.08372 A3 1.98427 -0.00058 0.00000 -0.00824 -0.00914 1.97513 A4 2.11912 0.00102 0.00000 0.00882 0.00805 2.12717 A5 1.56213 -0.00223 0.00000 -0.03709 -0.03621 1.52593 A6 2.11275 0.00184 0.00000 0.02624 0.02270 2.13545 A7 1.88312 -0.00128 0.00000 -0.07003 -0.06994 1.81318 A8 2.30610 -0.00410 0.00000 0.01679 0.01634 2.32244 A9 2.00683 -0.00071 0.00000 -0.00609 -0.00659 2.00024 A10 2.03720 -0.00235 0.00000 0.02764 0.02754 2.06474 A11 1.10007 0.00143 0.00000 -0.04953 -0.04758 1.05248 A12 0.97412 -0.00231 0.00000 -0.02985 -0.02765 0.94647 A13 2.00109 0.00301 0.00000 0.00479 0.00445 2.00554 A14 2.01471 -0.00253 0.00000 0.01264 0.01377 2.02847 A15 2.53715 -0.00290 0.00000 -0.00690 -0.00704 2.53011 A16 2.03641 -0.00006 0.00000 -0.01027 -0.01110 2.02531 A17 1.56870 0.00177 0.00000 0.02809 0.02774 1.59644 A18 1.86696 0.00117 0.00000 0.01059 0.01117 1.87813 A19 1.86035 -0.00517 0.00000 -0.03231 -0.03297 1.82738 A20 1.30835 -0.00416 0.00000 -0.03022 -0.03029 1.27806 A21 2.11662 0.00457 0.00000 0.01840 0.01783 2.13445 A22 1.98431 -0.00076 0.00000 0.00167 0.00080 1.98511 A23 2.05159 0.00108 0.00000 0.01292 0.01197 2.06356 A24 2.04114 -0.00498 0.00000 -0.02325 -0.02340 2.01775 A25 2.00488 -0.00013 0.00000 0.00395 0.00296 2.00785 A26 1.38141 0.00188 0.00000 0.05447 0.05462 1.43603 A27 1.53080 -0.00347 0.00000 -0.02033 -0.02049 1.51031 A28 2.51895 -0.00098 0.00000 -0.00217 -0.00362 2.51533 A29 1.85395 0.00096 0.00000 0.01676 0.01739 1.87134 A30 1.94286 0.00272 0.00000 -0.00618 -0.00641 1.93645 A31 2.08066 0.00024 0.00000 -0.01409 -0.01486 2.06579 A32 1.73355 -0.00031 0.00000 -0.02444 -0.02500 1.70855 A33 2.38829 -0.00702 0.00000 0.00892 0.00947 2.39776 A34 2.10097 0.00438 0.00000 0.01442 0.01436 2.11533 A35 2.17080 -0.00340 0.00000 -0.01110 -0.01343 2.15738 A36 1.97643 0.00015 0.00000 0.01793 0.01720 1.99363 D1 -2.99250 -0.00609 0.00000 -0.02207 -0.02207 -3.01457 D2 0.82397 0.00100 0.00000 -0.01616 -0.01605 0.80792 D3 -0.18275 0.00156 0.00000 0.08171 0.08288 -0.09988 D4 0.87041 -0.00174 0.00000 0.01196 0.01072 0.88114 D5 -0.28977 0.00287 0.00000 0.03996 0.04027 -0.24950 D6 -2.75649 0.00996 0.00000 0.04587 0.04629 -2.71020 D7 2.51997 0.01052 0.00000 0.14374 0.14522 2.66519 D8 -2.71004 0.00723 0.00000 0.07400 0.07306 -2.63698 D9 -0.00748 -0.00051 0.00000 0.01222 0.01256 0.00508 D10 2.59360 0.00893 0.00000 0.07816 0.07814 2.67174 D11 -2.72910 -0.00890 0.00000 -0.05222 -0.05147 -2.78057 D12 -0.12802 0.00054 0.00000 0.01372 0.01411 -0.11391 D13 -0.95070 0.00153 0.00000 -0.03676 -0.03729 -0.98799 D14 1.79914 -0.00593 0.00000 -0.03960 -0.04048 1.75866 D15 2.99320 0.00621 0.00000 -0.01899 -0.01881 2.97440 D16 -0.54014 -0.00125 0.00000 -0.02183 -0.02200 -0.56214 D17 1.24275 0.00458 0.00000 0.03638 0.03751 1.28026 D18 -2.29060 -0.00289 0.00000 0.03354 0.03432 -2.25628 D19 3.12724 -0.00294 0.00000 -0.06980 -0.06990 3.05735 D20 0.54598 -0.01225 0.00000 -0.13497 -0.13512 0.41085 D21 -1.27992 0.00268 0.00000 -0.03504 -0.03451 -1.31443 D22 2.42200 -0.00663 0.00000 -0.10020 -0.09974 2.32226 D23 -0.86371 0.00316 0.00000 0.00079 0.00039 -0.86332 D24 2.83821 -0.00614 0.00000 -0.06437 -0.06484 2.77337 D25 0.92539 -0.00747 0.00000 -0.08023 -0.08002 0.84537 D26 -1.65588 -0.01677 0.00000 -0.14540 -0.14525 -1.80113 D27 -1.74934 0.00102 0.00000 0.00167 0.00081 -1.74852 D28 0.81720 -0.00687 0.00000 -0.05783 -0.05867 0.75853 D29 2.24166 0.00780 0.00000 0.03442 0.03396 2.27562 D30 -1.47498 -0.00009 0.00000 -0.02508 -0.02553 -1.50051 D31 0.12735 -0.00024 0.00000 0.04188 0.04185 0.16920 D32 -2.70668 0.00870 0.00000 0.04373 0.04378 -2.66289 D33 0.73537 0.00389 0.00000 -0.04858 -0.04902 0.68635 D34 0.33335 0.00088 0.00000 0.07373 0.07346 0.40682 D35 -2.50067 0.00981 0.00000 0.07558 0.07539 -2.42528 D36 0.94137 0.00501 0.00000 -0.01673 -0.01741 0.92396 D37 -1.43579 -0.00601 0.00000 -0.01597 -0.01594 -1.45173 D38 2.01336 0.00292 0.00000 -0.01412 -0.01401 1.99935 D39 -0.82778 -0.00188 0.00000 -0.10643 -0.10681 -0.93458 D40 2.68002 -0.01015 0.00000 -0.02208 -0.02212 2.65790 D41 -0.15401 -0.00121 0.00000 -0.02023 -0.02019 -0.17420 D42 -2.99515 -0.00602 0.00000 -0.11254 -0.11299 -3.10814 Item Value Threshold Converged? Maximum Force 0.016919 0.000450 NO RMS Force 0.005067 0.000300 NO Maximum Displacement 0.204661 0.001800 NO RMS Displacement 0.045601 0.001200 NO Predicted change in Energy=-1.605312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.166671 0.796325 -0.595854 2 6 0 1.424419 0.500586 -0.906582 3 6 0 0.584741 3.200603 -0.100146 4 6 0 -0.284034 2.106548 -0.193241 5 1 0 -0.651194 0.149689 -0.967758 6 1 0 -1.343076 2.300597 -0.422208 7 1 0 0.093100 4.171084 0.139875 8 1 0 1.704667 -0.475778 -1.319441 9 6 0 1.661510 3.225694 1.300989 10 1 0 2.325048 3.844391 0.624485 11 1 0 1.345070 3.878551 2.135181 12 6 0 2.256220 2.014686 1.603846 13 1 0 2.560688 1.771768 2.629552 14 1 0 2.208136 1.263595 -0.967630 15 1 0 1.252642 3.368733 -0.972105 16 1 0 2.628420 1.317904 0.848644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328888 0.000000 3 C 2.490193 2.940322 0.000000 4 C 1.442886 2.450874 1.400140 0.000000 5 H 1.106957 2.105954 3.404168 2.136348 0.000000 6 H 2.138299 3.336718 2.151793 1.100750 2.324377 7 H 3.454810 4.042282 1.114071 2.124972 4.237032 8 H 2.123029 1.096484 4.031959 3.448430 2.462716 9 C 3.425550 3.515081 1.767269 2.696359 4.467395 10 H 3.929189 3.786335 1.992039 3.239766 5.004406 11 H 4.283374 4.546346 2.456501 3.348958 5.245733 12 C 3.269450 3.047399 2.665301 3.113014 4.306323 13 H 4.133528 3.925717 3.660217 4.021528 5.088022 14 H 2.127002 1.095501 2.672067 2.742474 3.068641 15 H 2.817477 2.874033 1.111158 2.135676 3.739900 16 H 2.901522 2.280010 2.936219 3.192158 3.926820 6 7 8 9 10 6 H 0.000000 7 H 2.424307 0.000000 8 H 4.219244 5.130310 0.000000 9 C 3.585074 2.168377 4.535351 0.000000 10 H 4.115094 2.307199 4.777822 1.131692 0.000000 11 H 4.031911 2.373657 5.569911 1.105546 1.801035 12 C 4.140239 3.387086 3.879720 1.382730 2.076465 13 H 4.983200 4.247847 4.623720 2.165064 2.893370 14 H 3.739514 3.762106 1.844633 3.048813 3.034634 15 H 2.860254 1.795774 3.886545 2.313999 1.981263 16 H 4.284102 3.882118 2.961623 2.186137 2.554490 11 12 13 14 15 11 H 0.000000 12 C 2.141613 0.000000 13 H 2.482069 1.097171 0.000000 14 H 4.148531 2.679354 3.649966 0.000000 15 H 3.150188 3.078333 4.151291 2.311838 0.000000 16 H 3.139917 1.092871 1.839080 1.865057 3.068190 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 -1.635854 -0.007155 -0.378421 2 6 0 -1.537338 1.046296 0.425619 3 6 0 0.425067 -1.143306 0.435722 4 6 0 -0.693240 -1.099244 -0.405610 5 1 0 -2.620495 -0.270912 -0.810009 6 1 0 -1.128676 -2.052135 -0.743315 7 1 0 1.023879 -2.080569 0.371568 8 1 0 -2.334335 1.795823 0.498307 9 6 0 1.767222 -0.076449 0.007147 10 1 0 1.996865 -0.124833 1.114238 11 1 0 2.609537 -0.557610 -0.523156 12 6 0 1.401141 1.203555 -0.366371 13 1 0 2.022643 1.795949 -1.049444 14 1 0 -0.768971 1.120677 1.202922 15 1 0 0.234758 -0.938953 1.511220 16 1 0 0.602808 1.770382 0.119158 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0887627 2.8400101 2.0901867 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 139.4683011541 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=883512. SCF Done: E(RAM1) = 0.190655781272 A.U. after 14 cycles Convg = 0.2885D-08 -V/T = 1.0089 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 -0.032458284 0.033525359 -0.011246582 2 6 0.019497588 -0.008476864 -0.013612290 3 6 -0.023099595 0.008358901 0.013504982 4 6 0.014400160 -0.014046726 -0.031152249 5 1 0.000055485 -0.008830935 0.014675496 6 1 -0.005049611 -0.000469383 0.022940953 7 1 -0.007683911 0.001811253 -0.003357693 8 1 0.001388488 -0.002212336 0.003262651 9 6 0.027721106 0.001397125 -0.018169156 10 1 0.003797265 0.002166163 0.003806244 11 1 -0.011394146 -0.005117313 0.000327794 12 6 0.010124601 0.007604551 0.005125739 13 1 -0.015126313 -0.007194528 0.002767548 14 1 0.004096975 -0.000750653 0.004729801 15 1 0.011142568 -0.009615946 0.005114856 16 1 0.002587626 0.001851332 0.001281905 ------------------------------------------------------------------- Cartesian Forces: Max 0.033525359 RMS 0.012988821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027487493 RMS 0.004943872 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 --- -0.13515 -0.00935 0.00047 0.00202 0.00563 Eigenvalues --- 0.00894 0.01082 0.01179 0.01333 0.01512 Eigenvalues --- 0.01987 0.02142 0.02197 0.02583 0.02967 Eigenvalues --- 0.03410 0.03981 0.04436 0.05232 0.05355 Eigenvalues --- 0.05843 0.06049 0.06417 0.07013 0.07303 Eigenvalues --- 0.08394 0.10351 0.13640 0.22835 0.26891 Eigenvalues --- 0.30774 0.31615 0.32660 0.33625 0.35316 Eigenvalues --- 0.36776 0.38131 0.40053 0.40124 0.41297 Eigenvalues --- 0.42953 0.45610 Eigenvectors required to have negative eigenvalues: R10 R5 D37 R17 D20 1 -0.52934 -0.30266 -0.29264 0.25066 -0.20960 D38 D33 D36 D19 R1 1 -0.18885 0.18611 0.15880 -0.14454 0.14433 RFO step: Lambda0=2.531738167D-03 Lambda=-3.53226468D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.05235870 RMS(Int)= 0.00272602 Iteration 2 RMS(Cart)= 0.00257109 RMS(Int)= 0.00115609 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00115607 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51123 0.02749 0.00000 0.08000 0.08116 2.59240 R2 2.72666 -0.01399 0.00000 -0.04609 -0.04547 2.68119 R3 2.09185 0.00019 0.00000 -0.00310 -0.00310 2.08875 R4 2.07205 0.00110 0.00000 -0.00161 -0.00161 2.07044 R5 5.75875 0.00055 0.00000 0.19174 0.18869 5.94744 R6 2.07020 0.00214 0.00000 -0.00105 -0.00105 2.06915 R7 4.30859 0.00124 0.00000 0.08464 0.08760 4.39619 R8 2.64588 0.00023 0.00000 -0.00856 -0.00904 2.63684 R9 2.10529 -0.00128 0.00000 -0.00203 -0.00053 2.10476 R10 3.33965 -0.00179 0.00000 0.02966 0.02858 3.36824 R11 3.76441 0.00528 0.00000 0.05735 0.05739 3.82179 R12 2.09978 0.00123 0.00000 0.00287 0.00287 2.10265 R13 2.08012 0.00000 0.00000 0.00111 0.00111 2.08122 R14 4.09764 0.00414 0.00000 0.03532 0.03509 4.13273 R15 2.13859 -0.00026 0.00000 -0.00792 -0.00811 2.13048 R16 2.08918 0.00049 0.00000 0.00461 0.00461 2.09379 R17 2.61298 -0.00194 0.00000 -0.03154 -0.03212 2.58086 R18 2.07335 -0.00002 0.00000 -0.00025 -0.00025 2.07311 R19 2.06523 -0.00010 0.00000 0.00109 0.00346 2.06868 A1 2.16877 0.00047 0.00000 0.00988 0.01016 2.17894 A2 2.08372 0.00113 0.00000 -0.00720 -0.00859 2.07513 A3 1.97513 0.00069 0.00000 0.02180 0.02039 1.99552 A4 2.12717 0.00287 0.00000 0.00182 0.00132 2.12849 A5 1.52593 -0.00448 0.00000 -0.04794 -0.04780 1.47813 A6 2.13545 -0.00040 0.00000 0.00055 -0.00056 2.13490 A7 1.81318 -0.00395 0.00000 -0.08588 -0.08679 1.72639 A8 2.32244 -0.00212 0.00000 0.03507 0.03457 2.35701 A9 2.00024 -0.00132 0.00000 0.00989 0.00974 2.00998 A10 2.06474 -0.00093 0.00000 0.04613 0.04639 2.11113 A11 1.05248 0.00184 0.00000 -0.02511 -0.02373 1.02876 A12 0.94647 -0.00065 0.00000 0.00785 0.00854 0.95501 A13 2.00554 0.00106 0.00000 -0.00186 -0.00271 2.00283 A14 2.02847 -0.00037 0.00000 0.02999 0.02975 2.05822 A15 2.53011 -0.00062 0.00000 0.00614 0.00556 2.53567 A16 2.02531 0.00024 0.00000 -0.00937 -0.00958 2.01573 A17 1.59644 0.00087 0.00000 0.01697 0.01725 1.61369 A18 1.87813 0.00073 0.00000 0.03437 0.03564 1.91377 A19 1.82738 -0.00523 0.00000 -0.05926 -0.05935 1.76802 A20 1.27806 -0.00318 0.00000 -0.04498 -0.04509 1.23297 A21 2.13445 0.00407 0.00000 0.02002 0.01833 2.15279 A22 1.98511 -0.00066 0.00000 0.02821 0.02792 2.01303 A23 2.06356 0.00027 0.00000 -0.01134 -0.01283 2.05073 A24 2.01775 -0.00630 0.00000 -0.01403 -0.01401 2.00374 A25 2.00785 0.00227 0.00000 -0.02215 -0.02371 1.98414 A26 1.43603 0.00102 0.00000 0.02614 0.02709 1.46312 A27 1.51031 -0.00399 0.00000 -0.00904 -0.00970 1.50060 A28 2.51533 0.00131 0.00000 -0.04157 -0.04416 2.47117 A29 1.87134 0.00100 0.00000 0.00340 0.00306 1.87440 A30 1.93645 0.00148 0.00000 0.03817 0.03956 1.97601 A31 2.06579 -0.00016 0.00000 -0.00560 -0.00721 2.05858 A32 1.70855 0.00071 0.00000 0.00014 -0.00148 1.70706 A33 2.39776 -0.00440 0.00000 -0.00691 -0.00611 2.39165 A34 2.11533 0.00148 0.00000 0.00310 0.00387 2.11920 A35 2.15738 -0.00118 0.00000 0.00697 0.00353 2.16091 A36 1.99363 0.00034 0.00000 0.00682 0.00525 1.99888 D1 -3.01457 -0.00519 0.00000 -0.01968 -0.01987 -3.03444 D2 0.80792 -0.00012 0.00000 -0.02422 -0.02414 0.78378 D3 -0.09988 0.00102 0.00000 0.04908 0.04962 -0.05025 D4 0.88114 -0.00206 0.00000 0.00711 0.00512 0.88625 D5 -0.24950 0.00244 0.00000 0.06459 0.06484 -0.18466 D6 -2.71020 0.00752 0.00000 0.06004 0.06057 -2.64962 D7 2.66519 0.00865 0.00000 0.13334 0.13434 2.79953 D8 -2.63698 0.00558 0.00000 0.09138 0.08983 -2.54715 D9 0.00508 -0.00050 0.00000 0.02489 0.02567 0.03076 D10 2.67174 0.00761 0.00000 0.10363 0.10595 2.77769 D11 -2.78057 -0.00780 0.00000 -0.04937 -0.05019 -2.83076 D12 -0.11391 0.00031 0.00000 0.02937 0.03009 -0.08382 D13 -0.98799 0.00229 0.00000 -0.05143 -0.05386 -1.04185 D14 1.75866 -0.00363 0.00000 -0.06123 -0.06362 1.69504 D15 2.97440 0.00497 0.00000 -0.02348 -0.02360 2.95079 D16 -0.56214 -0.00096 0.00000 -0.03327 -0.03337 -0.59551 D17 1.28026 0.00430 0.00000 0.00021 0.00024 1.28050 D18 -2.25628 -0.00163 0.00000 -0.00959 -0.00952 -2.26580 D19 3.05735 -0.00248 0.00000 -0.05809 -0.05700 3.00035 D20 0.41085 -0.01076 0.00000 -0.15076 -0.14955 0.26130 D21 -1.31443 0.00288 0.00000 -0.03098 -0.03033 -1.34476 D22 2.32226 -0.00540 0.00000 -0.12365 -0.12288 2.19938 D23 -0.86332 0.00123 0.00000 -0.00344 -0.00309 -0.86641 D24 2.77337 -0.00704 0.00000 -0.09611 -0.09564 2.67773 D25 0.84537 -0.00479 0.00000 -0.09762 -0.09752 0.74785 D26 -1.80113 -0.01307 0.00000 -0.19030 -0.19007 -1.99119 D27 -1.74852 0.00334 0.00000 -0.01958 -0.02046 -1.76899 D28 0.75853 -0.00275 0.00000 -0.08192 -0.08333 0.67520 D29 2.27562 0.00776 0.00000 0.02123 0.02093 2.29655 D30 -1.50051 0.00167 0.00000 -0.04111 -0.04194 -1.54245 D31 0.16920 0.00276 0.00000 0.08121 0.08132 0.25052 D32 -2.66289 0.00912 0.00000 0.09172 0.09175 -2.57114 D33 0.68635 0.00516 0.00000 -0.01199 -0.01217 0.67418 D34 0.40682 0.00211 0.00000 0.12388 0.12178 0.52859 D35 -2.42528 0.00848 0.00000 0.13440 0.13221 -2.29307 D36 0.92396 0.00452 0.00000 0.03069 0.02829 0.95225 D37 -1.45173 -0.00318 0.00000 0.04880 0.04902 -1.40272 D38 1.99935 0.00318 0.00000 0.05931 0.05945 2.05880 D39 -0.93458 -0.00077 0.00000 -0.04440 -0.04448 -0.97906 D40 2.65790 -0.00581 0.00000 0.01361 0.01347 2.67137 D41 -0.17420 0.00055 0.00000 0.02412 0.02390 -0.15030 D42 -3.10814 -0.00341 0.00000 -0.07959 -0.08002 3.09503 Item Value Threshold Converged? Maximum Force 0.027487 0.000450 NO RMS Force 0.004944 0.000300 NO Maximum Displacement 0.247040 0.001800 NO RMS Displacement 0.052979 0.001200 NO Predicted change in Energy=-1.781580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161304 0.808818 -0.637697 2 6 0 1.449163 0.492612 -0.988935 3 6 0 0.582451 3.188356 -0.092692 4 6 0 -0.266988 2.085768 -0.191568 5 1 0 -0.658511 0.138229 -0.953835 6 1 0 -1.345998 2.282471 -0.291480 7 1 0 0.071902 4.151332 0.136541 8 1 0 1.710280 -0.479916 -1.420689 9 6 0 1.698863 3.260286 1.294887 10 1 0 2.356777 3.862587 0.605382 11 1 0 1.377373 3.931288 2.115881 12 6 0 2.235713 2.050131 1.630351 13 1 0 2.477319 1.800314 2.670887 14 1 0 2.253855 1.235147 -0.993389 15 1 0 1.284011 3.330313 -0.944577 16 1 0 2.545515 1.297240 0.898541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371837 0.000000 3 C 2.477215 2.970097 0.000000 4 C 1.418825 2.473684 1.395357 0.000000 5 H 1.105318 2.137547 3.403649 2.127733 0.000000 6 H 2.136229 3.391602 2.139874 1.101335 2.347152 7 H 3.432176 4.068142 1.113791 2.118739 4.222253 8 H 2.161768 1.095630 4.061009 3.464544 2.492234 9 C 3.479751 3.596973 1.782394 2.730130 4.512339 10 H 3.961168 3.836970 2.022406 3.267469 5.039242 11 H 4.337146 4.633522 2.462041 3.381447 5.287274 12 C 3.314827 3.147251 2.645319 3.095831 4.325496 13 H 4.158572 4.020135 3.626921 3.975720 5.072925 14 H 2.164959 1.094947 2.723945 2.778691 3.112342 15 H 2.777154 2.842849 1.112675 2.126385 3.736693 16 H 2.878029 2.326366 2.900428 3.117737 3.878194 6 7 8 9 10 6 H 0.000000 7 H 2.384593 0.000000 8 H 4.271620 5.153417 0.000000 9 C 3.569855 2.186946 4.622078 0.000000 10 H 4.124521 2.350285 4.835313 1.127402 0.000000 11 H 3.991332 2.381273 5.663645 1.107984 1.801544 12 C 4.071372 3.365798 3.998258 1.365730 2.085717 13 H 4.860643 4.211440 4.746451 2.151950 2.921269 14 H 3.814251 3.813371 1.849189 3.105707 3.077353 15 H 2.905418 1.819916 3.863449 2.278641 1.958702 16 H 4.186969 3.852953 3.038870 2.174273 2.588932 11 12 13 14 15 11 H 0.000000 12 C 2.123967 0.000000 13 H 2.461496 1.097040 0.000000 14 H 4.207726 2.747461 3.714334 0.000000 15 H 3.120303 3.029003 4.103226 2.309265 0.000000 16 H 3.128048 1.094701 1.843624 1.915286 3.020242 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 -1.650004 -0.059147 -0.377824 2 6 0 -1.605658 1.040300 0.441436 3 6 0 0.433647 -1.119031 0.441712 4 6 0 -0.676582 -1.091077 -0.403055 5 1 0 -2.605381 -0.322150 -0.867531 6 1 0 -1.015472 -2.048375 -0.829285 7 1 0 1.027740 -2.060229 0.400116 8 1 0 -2.431260 1.758725 0.492937 9 6 0 1.802404 -0.044022 0.057283 10 1 0 1.997266 -0.061515 1.167580 11 1 0 2.659786 -0.541848 -0.437384 12 6 0 1.422659 1.184304 -0.403400 13 1 0 2.025675 1.730679 -1.139160 14 1 0 -0.817196 1.182875 1.187698 15 1 0 0.235141 -0.848418 1.502565 16 1 0 0.564907 1.742292 -0.014452 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1497740 2.7376315 2.0604842 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 139.1050960568 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=883512. SCF Done: E(RAM1) = 0.177889562730 A.U. after 14 cycles Convg = 0.6977D-08 -V/T = 1.0084 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 0.025186604 0.000004647 -0.025190053 2 6 -0.030539114 0.005848919 0.003159475 3 6 -0.021951501 0.008063504 0.001387077 4 6 0.006749210 0.004171190 -0.021309274 5 1 0.001852326 -0.007167912 0.010505212 6 1 -0.003085329 -0.002803139 0.019848666 7 1 -0.004375406 0.001139114 -0.002260518 8 1 -0.000879522 -0.000813642 0.003088957 9 6 0.022219693 0.013741656 -0.009454201 10 1 0.002380898 0.001513850 0.001598780 11 1 -0.009689058 -0.003772919 -0.000381451 12 6 0.013086826 -0.008233954 0.008024929 13 1 -0.013549334 -0.006229057 0.002397341 14 1 0.001230177 -0.000760888 0.003274132 15 1 0.007507841 -0.007103034 0.004583640 16 1 0.003855690 0.002401666 0.000727289 ------------------------------------------------------------------- Cartesian Forces: Max 0.030539114 RMS 0.010712855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027518061 RMS 0.004447398 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 --- -0.13538 -0.00522 -0.00102 0.00453 0.00598 Eigenvalues --- 0.00867 0.01152 0.01251 0.01315 0.01509 Eigenvalues --- 0.01966 0.02098 0.02181 0.02539 0.02889 Eigenvalues --- 0.03397 0.03791 0.04357 0.05157 0.05254 Eigenvalues --- 0.05650 0.05890 0.06254 0.06890 0.07269 Eigenvalues --- 0.08180 0.10241 0.13544 0.23019 0.26795 Eigenvalues --- 0.30598 0.31938 0.32402 0.33481 0.35240 Eigenvalues --- 0.38089 0.38426 0.40047 0.40239 0.41258 Eigenvalues --- 0.43710 0.46921 Eigenvectors required to have negative eigenvalues: R10 R5 D37 R17 D38 1 0.52799 0.30898 0.29952 -0.24472 0.19993 D20 D33 D36 R1 D19 1 0.18786 -0.18460 -0.15270 -0.14931 0.14224 RFO step: Lambda0=4.039714889D-05 Lambda=-3.30982324D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.05831960 RMS(Int)= 0.00488221 Iteration 2 RMS(Cart)= 0.00429956 RMS(Int)= 0.00200728 Iteration 3 RMS(Cart)= 0.00001838 RMS(Int)= 0.00200717 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00200717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59240 -0.02752 0.00000 -0.07015 -0.07002 2.52237 R2 2.68119 0.00489 0.00000 0.00354 0.00452 2.68571 R3 2.08875 -0.00003 0.00000 -0.00093 -0.00093 2.08782 R4 2.07044 -0.00070 0.00000 0.00100 0.00100 2.07144 R5 5.94744 0.00080 0.00000 0.02937 0.02154 5.96898 R6 2.06915 0.00037 0.00000 0.00355 0.00355 2.07270 R7 4.39619 0.00201 0.00000 0.03004 0.03729 4.43348 R8 2.63684 -0.00106 0.00000 -0.01482 -0.01381 2.62304 R9 2.10476 -0.00094 0.00000 -0.01644 -0.01659 2.08817 R10 3.36824 0.00227 0.00000 0.12116 0.12104 3.48928 R11 3.82179 0.00431 0.00000 0.11767 0.11862 3.94041 R12 2.10265 0.00032 0.00000 0.00079 0.00079 2.10344 R13 2.08122 0.00072 0.00000 -0.00439 -0.00439 2.07683 R14 4.13273 0.00353 0.00000 0.09835 0.09840 4.23113 R15 2.13048 0.00086 0.00000 -0.00774 -0.00857 2.12191 R16 2.09379 0.00024 0.00000 -0.00097 -0.00097 2.09282 R17 2.58086 0.01157 0.00000 0.02347 0.02267 2.60353 R18 2.07311 0.00071 0.00000 -0.00343 -0.00343 2.06968 R19 2.06868 -0.00048 0.00000 -0.00468 -0.00005 2.06864 A1 2.17894 0.00487 0.00000 0.02219 0.02154 2.20048 A2 2.07513 -0.00289 0.00000 -0.02469 -0.02647 2.04866 A3 1.99552 -0.00060 0.00000 0.02476 0.02336 2.01888 A4 2.12849 -0.00112 0.00000 -0.00957 -0.01132 2.11717 A5 1.47813 -0.00008 0.00000 -0.02416 -0.02402 1.45410 A6 2.13490 0.00185 0.00000 0.03019 0.02932 2.16421 A7 1.72639 0.00087 0.00000 -0.00856 -0.00814 1.71825 A8 2.35701 -0.00282 0.00000 -0.03510 -0.03676 2.32024 A9 2.00998 -0.00025 0.00000 -0.01097 -0.01077 1.99921 A10 2.11113 -0.00158 0.00000 -0.00789 -0.00776 2.10337 A11 1.02876 0.00155 0.00000 0.03062 0.03059 1.05935 A12 0.95501 -0.00125 0.00000 -0.02745 -0.02612 0.92889 A13 2.00283 0.00302 0.00000 0.04880 0.04898 2.05181 A14 2.05822 -0.00257 0.00000 -0.04217 -0.04266 2.01557 A15 2.53567 -0.00343 0.00000 -0.05436 -0.05440 2.48127 A16 2.01573 -0.00082 0.00000 -0.01978 -0.02224 1.99349 A17 1.61369 0.00037 0.00000 -0.01699 -0.01739 1.59630 A18 1.91377 0.00141 0.00000 0.03568 0.03506 1.94883 A19 1.76802 -0.00244 0.00000 -0.02663 -0.02756 1.74046 A20 1.23297 -0.00135 0.00000 0.01139 0.01104 1.24400 A21 2.15279 0.00190 0.00000 0.01927 0.01782 2.17061 A22 2.01303 -0.00069 0.00000 0.00611 0.00202 2.01505 A23 2.05073 0.00110 0.00000 0.02267 0.01919 2.06992 A24 2.00374 -0.00337 0.00000 -0.05520 -0.05700 1.94674 A25 1.98414 -0.00140 0.00000 -0.02093 -0.02218 1.96196 A26 1.46312 0.00028 0.00000 -0.00964 -0.00944 1.45368 A27 1.50060 -0.00205 0.00000 -0.02019 -0.02051 1.48009 A28 2.47117 -0.00261 0.00000 -0.03506 -0.03576 2.43541 A29 1.87440 0.00125 0.00000 0.05612 0.05522 1.92962 A30 1.97601 0.00280 0.00000 0.02719 0.02782 2.00383 A31 2.05858 0.00048 0.00000 -0.00177 -0.00542 2.05316 A32 1.70706 -0.00029 0.00000 0.01706 0.01806 1.72512 A33 2.39165 -0.00516 0.00000 -0.08411 -0.08537 2.30628 A34 2.11920 0.00323 0.00000 0.03145 0.02766 2.14687 A35 2.16091 -0.00342 0.00000 -0.06693 -0.06821 2.09270 A36 1.99888 0.00035 0.00000 0.03574 0.04114 2.04002 D1 -3.03444 -0.00298 0.00000 -0.04830 -0.04725 -3.08169 D2 0.78378 0.00156 0.00000 0.02587 0.02642 0.81020 D3 -0.05025 0.00080 0.00000 0.02757 0.02858 -0.02168 D4 0.88625 -0.00063 0.00000 -0.01966 -0.01859 0.86766 D5 -0.18466 0.00269 0.00000 0.04973 0.04942 -0.13524 D6 -2.64962 0.00723 0.00000 0.12390 0.12309 -2.52653 D7 2.79953 0.00647 0.00000 0.12561 0.12525 2.92477 D8 -2.54715 0.00504 0.00000 0.07837 0.07808 -2.46908 D9 0.03076 0.00051 0.00000 0.00684 0.00739 0.03814 D10 2.77769 0.00724 0.00000 0.14769 0.14731 2.92500 D11 -2.83076 -0.00454 0.00000 -0.07990 -0.08046 -2.91122 D12 -0.08382 0.00220 0.00000 0.06096 0.05946 -0.02436 D13 -1.04185 0.00017 0.00000 -0.02344 -0.02420 -1.06605 D14 1.69504 -0.00506 0.00000 -0.11064 -0.10547 1.58957 D15 2.95079 0.00420 0.00000 0.04862 0.04510 2.99589 D16 -0.59551 -0.00103 0.00000 -0.03858 -0.03616 -0.63167 D17 1.28050 0.00168 0.00000 0.01839 0.01579 1.29629 D18 -2.26580 -0.00355 0.00000 -0.06881 -0.06547 -2.33127 D19 3.00035 -0.00045 0.00000 -0.01122 -0.01131 2.98904 D20 0.26130 -0.00695 0.00000 -0.15142 -0.15172 0.10958 D21 -1.34476 0.00167 0.00000 -0.00152 -0.00392 -1.34868 D22 2.19938 -0.00483 0.00000 -0.14172 -0.14433 2.05505 D23 -0.86641 0.00082 0.00000 -0.05543 -0.05472 -0.92113 D24 2.67773 -0.00568 0.00000 -0.19563 -0.19513 2.48260 D25 0.74785 -0.00471 0.00000 -0.09285 -0.09285 0.65500 D26 -1.99119 -0.01122 0.00000 -0.23305 -0.23326 -2.22446 D27 -1.76899 -0.00040 0.00000 0.06010 0.06001 -1.70897 D28 0.67520 -0.00552 0.00000 -0.03700 -0.03483 0.64037 D29 2.29655 0.00434 0.00000 0.13506 0.13322 2.42977 D30 -1.54245 -0.00078 0.00000 0.03797 0.03837 -1.50408 D31 0.25052 -0.00092 0.00000 0.01031 0.01038 0.26090 D32 -2.57114 0.00561 0.00000 0.11403 0.11618 -2.45496 D33 0.67418 0.00361 0.00000 0.10860 0.10648 0.78066 D34 0.52859 -0.00057 0.00000 -0.01557 -0.01509 0.51350 D35 -2.29307 0.00597 0.00000 0.08815 0.09071 -2.20236 D36 0.95225 0.00397 0.00000 0.08272 0.08100 1.03325 D37 -1.40272 -0.00288 0.00000 -0.00594 -0.00538 -1.40810 D38 2.05880 0.00366 0.00000 0.09778 0.10042 2.15922 D39 -0.97906 0.00166 0.00000 0.09235 0.09072 -0.88834 D40 2.67137 -0.00788 0.00000 -0.11306 -0.11317 2.55820 D41 -0.15030 -0.00135 0.00000 -0.00934 -0.00737 -0.15767 D42 3.09503 -0.00335 0.00000 -0.01477 -0.01708 3.07795 Item Value Threshold Converged? Maximum Force 0.027518 0.000450 NO RMS Force 0.004447 0.000300 NO Maximum Displacement 0.253941 0.001800 NO RMS Displacement 0.059467 0.001200 NO Predicted change in Energy=-2.111548D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191638 0.828703 -0.652017 2 6 0 1.433434 0.502450 -1.016905 3 6 0 0.572620 3.229515 -0.137593 4 6 0 -0.242229 2.108216 -0.211045 5 1 0 -0.610013 0.100507 -0.870488 6 1 0 -1.331367 2.244965 -0.157100 7 1 0 0.089346 4.199443 0.078587 8 1 0 1.670900 -0.497436 -1.398229 9 6 0 1.722057 3.283047 1.306462 10 1 0 2.386617 3.898779 0.643086 11 1 0 1.313008 3.901536 2.129046 12 6 0 2.219199 2.039151 1.628504 13 1 0 2.358102 1.701177 2.660977 14 1 0 2.272757 1.208298 -1.035249 15 1 0 1.309516 3.313620 -0.967586 16 1 0 2.577444 1.373004 0.837160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334782 0.000000 3 C 2.484689 2.991835 0.000000 4 C 1.421215 2.456775 1.388051 0.000000 5 H 1.104827 2.087744 3.424390 2.145001 0.000000 6 H 2.137823 3.379312 2.143569 1.099014 2.372335 7 H 3.450527 4.083434 1.105011 2.137068 4.265106 8 H 2.122190 1.096161 4.084799 3.443674 2.416321 9 C 3.493083 3.634977 1.846446 2.746174 4.506243 10 H 3.990062 3.898613 2.085176 3.293401 5.069277 11 H 4.293493 4.633065 2.477385 3.333284 5.209898 12 C 3.282829 3.158650 2.692078 3.073653 4.243554 13 H 4.053481 3.977282 3.654552 3.895627 4.882939 14 H 2.149888 1.096823 2.789547 2.795411 3.092687 15 H 2.743000 2.814332 1.113094 2.105532 3.744077 16 H 2.864608 2.346099 2.901050 3.096744 3.833431 6 7 8 9 10 6 H 0.000000 7 H 2.427748 0.000000 8 H 4.251443 5.171361 0.000000 9 C 3.541613 2.239018 4.648658 0.000000 10 H 4.147144 2.384641 4.899584 1.122869 0.000000 11 H 3.868257 2.406341 5.649841 1.107472 1.833227 12 C 3.979606 3.406667 3.986981 1.377729 2.111230 13 H 4.674339 4.249391 4.667258 2.177516 2.983648 14 H 3.851693 3.867152 1.844862 3.176707 3.173084 15 H 2.961954 1.835205 3.852297 2.311367 2.024061 16 H 4.126460 3.841200 3.052430 2.144806 2.540397 11 12 13 14 15 11 H 0.000000 12 C 2.130775 0.000000 13 H 2.493342 1.095226 0.000000 14 H 4.264670 2.790837 3.729920 0.000000 15 H 3.151950 3.031745 4.106820 2.316202 0.000000 16 H 3.108254 1.094677 1.866043 1.904174 2.937812 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 -1.634116 -0.070060 -0.366410 2 6 0 -1.647298 0.981666 0.455382 3 6 0 0.446227 -1.155670 0.450476 4 6 0 -0.644069 -1.088929 -0.405962 5 1 0 -2.550454 -0.270141 -0.950307 6 1 0 -0.905774 -1.979242 -0.994761 7 1 0 1.064836 -2.070797 0.420255 8 1 0 -2.481101 1.693242 0.456436 9 6 0 1.831489 0.002625 0.064776 10 1 0 2.049869 -0.031054 1.165690 11 1 0 2.635396 -0.500937 -0.506761 12 6 0 1.384242 1.220453 -0.398908 13 1 0 1.878799 1.769135 -1.207538 14 1 0 -0.886558 1.170032 1.222725 15 1 0 0.225551 -0.843283 1.495796 16 1 0 0.550580 1.722525 0.102339 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1030719 2.7239216 2.0598705 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 138.9826290577 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=883512. SCF Done: E(RAM1) = 0.160649511610 A.U. after 14 cycles Convg = 0.4405D-08 -V/T = 1.0075 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 -0.010449256 0.003007305 -0.012043258 2 6 0.012243486 -0.004233285 -0.005425962 3 6 -0.025478432 -0.007552182 -0.019087704 4 6 0.000818468 0.014744783 -0.011688994 5 1 -0.002535541 -0.003147002 0.008416844 6 1 -0.001869423 -0.001862554 0.015806446 7 1 -0.004080199 0.001761588 0.000628272 8 1 0.001105128 -0.001606322 0.000812734 9 6 0.034277537 -0.005998163 0.016715076 10 1 -0.003041971 -0.000701160 0.000466915 11 1 -0.005984882 -0.002200795 -0.003017647 12 6 0.004387920 0.016638532 -0.003743156 13 1 -0.013824971 -0.005269659 -0.000918947 14 1 0.000277238 -0.000002499 0.000943729 15 1 0.007865007 -0.002937067 0.007726726 16 1 0.006289891 -0.000641520 0.004408925 ------------------------------------------------------------------- Cartesian Forces: Max 0.034277537 RMS 0.009709139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015425191 RMS 0.003728933 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 --- -0.13731 -0.01001 -0.00120 0.00535 0.00739 Eigenvalues --- 0.01022 0.01161 0.01305 0.01349 0.01638 Eigenvalues --- 0.01957 0.02075 0.02140 0.02503 0.02907 Eigenvalues --- 0.03408 0.03544 0.04473 0.05144 0.05345 Eigenvalues --- 0.05586 0.05672 0.06095 0.06877 0.07261 Eigenvalues --- 0.08325 0.10292 0.13410 0.22995 0.26828 Eigenvalues --- 0.30703 0.32044 0.32514 0.33613 0.35327 Eigenvalues --- 0.38112 0.38684 0.40068 0.40457 0.41276 Eigenvalues --- 0.44009 0.48528 Eigenvectors required to have negative eigenvalues: R10 R5 D37 R17 D38 1 -0.53688 -0.32957 -0.29957 0.24175 -0.21338 D33 D20 R1 D19 D36 1 0.16813 -0.16467 0.15224 -0.14220 0.13840 RFO step: Lambda0=8.643740824D-04 Lambda=-3.11529399D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.05432406 RMS(Int)= 0.00325566 Iteration 2 RMS(Cart)= 0.00292764 RMS(Int)= 0.00171673 Iteration 3 RMS(Cart)= 0.00000818 RMS(Int)= 0.00171671 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00171671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52237 0.01543 0.00000 0.04881 0.04924 2.57161 R2 2.68571 0.00592 0.00000 0.01162 0.01235 2.69806 R3 2.08782 0.00225 0.00000 -0.00028 -0.00028 2.08754 R4 2.07144 0.00142 0.00000 0.00066 0.00066 2.07211 R5 5.96898 0.00189 0.00000 -0.10707 -0.11301 5.85597 R6 2.07270 0.00019 0.00000 -0.00133 -0.00133 2.07137 R7 4.43348 0.00289 0.00000 0.03262 0.03867 4.47216 R8 2.62304 -0.00760 0.00000 -0.04506 -0.04463 2.57841 R9 2.08817 -0.00165 0.00000 -0.00894 -0.00860 2.07956 R10 3.48928 0.01063 0.00000 0.08366 0.08329 3.57257 R11 3.94041 0.00522 0.00000 0.09494 0.09516 4.03557 R12 2.10344 -0.00078 0.00000 -0.00417 -0.00417 2.09928 R13 2.07683 0.00240 0.00000 0.00318 0.00318 2.08001 R14 4.23113 0.00592 0.00000 0.07814 0.07790 4.30903 R15 2.12191 -0.00328 0.00000 -0.00878 -0.00911 2.11281 R16 2.09282 -0.00126 0.00000 -0.00429 -0.00429 2.08853 R17 2.60353 -0.01135 0.00000 -0.02076 -0.02165 2.58188 R18 2.06968 -0.00099 0.00000 -0.00164 -0.00164 2.06804 R19 2.06864 0.00105 0.00000 0.00138 0.00490 2.07354 A1 2.20048 -0.00060 0.00000 0.00487 0.00412 2.20460 A2 2.04866 0.00368 0.00000 0.02685 0.02666 2.07532 A3 2.01888 -0.00237 0.00000 -0.02275 -0.02323 1.99565 A4 2.11717 0.00069 0.00000 -0.00986 -0.01069 2.10648 A5 1.45410 -0.00141 0.00000 -0.00625 -0.00531 1.44879 A6 2.16421 -0.00032 0.00000 0.01439 0.01345 2.17767 A7 1.71825 -0.00102 0.00000 0.03278 0.03183 1.75008 A8 2.32024 -0.00088 0.00000 -0.04120 -0.04239 2.27785 A9 1.99921 -0.00025 0.00000 -0.00420 -0.00247 1.99673 A10 2.10337 -0.00105 0.00000 -0.04115 -0.04128 2.06209 A11 1.05935 0.00076 0.00000 0.05172 0.05073 1.11008 A12 0.92889 0.00051 0.00000 0.00725 0.00929 0.93819 A13 2.05181 0.00097 0.00000 0.02387 0.02301 2.07482 A14 2.01557 -0.00040 0.00000 -0.02036 -0.01975 1.99581 A15 2.48127 -0.00086 0.00000 -0.01967 -0.01942 2.46184 A16 1.99349 0.00377 0.00000 0.04030 0.03709 2.03058 A17 1.59630 -0.00219 0.00000 -0.02094 -0.02059 1.57570 A18 1.94883 0.00094 0.00000 0.01952 0.01740 1.96623 A19 1.74046 -0.00601 0.00000 -0.09798 -0.09772 1.64274 A20 1.24400 -0.00362 0.00000 -0.06383 -0.06302 1.18098 A21 2.17061 -0.00041 0.00000 -0.00117 -0.00269 2.16792 A22 2.01505 0.00100 0.00000 0.00822 0.00713 2.02218 A23 2.06992 0.00064 0.00000 0.01300 0.01189 2.08181 A24 1.94674 -0.00510 0.00000 -0.08729 -0.08723 1.85951 A25 1.96196 0.00081 0.00000 -0.00860 -0.00970 1.95226 A26 1.45368 -0.00213 0.00000 -0.01229 -0.01170 1.44199 A27 1.48009 -0.00339 0.00000 -0.05759 -0.05687 1.42322 A28 2.43541 -0.00002 0.00000 -0.01609 -0.01691 2.41849 A29 1.92962 0.00095 0.00000 0.02190 0.02032 1.94994 A30 2.00383 0.00168 0.00000 0.02872 0.02877 2.03260 A31 2.05316 0.00173 0.00000 0.02221 0.01918 2.07235 A32 1.72512 0.00286 0.00000 0.02775 0.02853 1.75365 A33 2.30628 -0.00371 0.00000 -0.08487 -0.08721 2.21907 A34 2.14687 -0.00090 0.00000 0.00455 0.00045 2.14732 A35 2.09270 0.00358 0.00000 0.00163 0.00057 2.09327 A36 2.04002 -0.00246 0.00000 -0.00741 -0.00209 2.03792 D1 -3.08169 -0.00260 0.00000 -0.03534 -0.03506 -3.11676 D2 0.81020 -0.00074 0.00000 0.02631 0.02630 0.83650 D3 -0.02168 -0.00065 0.00000 -0.03029 -0.03054 -0.05221 D4 0.86766 -0.00065 0.00000 -0.00178 0.00031 0.86797 D5 -0.13524 0.00169 0.00000 0.01956 0.01985 -0.11540 D6 -2.52653 0.00355 0.00000 0.08122 0.08121 -2.44533 D7 2.92477 0.00365 0.00000 0.02461 0.02438 2.94915 D8 -2.46908 0.00364 0.00000 0.05313 0.05522 -2.41386 D9 0.03814 0.00015 0.00000 -0.01494 -0.01493 0.02321 D10 2.92500 0.00584 0.00000 0.07786 0.07728 3.00228 D11 -2.91122 -0.00467 0.00000 -0.07384 -0.07245 -2.98368 D12 -0.02436 0.00102 0.00000 0.01897 0.01976 -0.00461 D13 -1.06605 0.00103 0.00000 -0.00294 -0.00372 -1.06977 D14 1.58957 -0.00241 0.00000 -0.10352 -0.09948 1.49009 D15 2.99589 0.00202 0.00000 0.04147 0.03822 3.03412 D16 -0.63167 -0.00142 0.00000 -0.05910 -0.05754 -0.68921 D17 1.29629 0.00133 0.00000 -0.01562 -0.01663 1.27966 D18 -2.33127 -0.00211 0.00000 -0.11619 -0.11239 -2.44366 D19 2.98904 0.00377 0.00000 0.02564 0.02592 3.01496 D20 0.10958 -0.00213 0.00000 -0.06914 -0.06851 0.04107 D21 -1.34868 0.00230 0.00000 0.03562 0.03508 -1.31360 D22 2.05505 -0.00360 0.00000 -0.05916 -0.05934 1.99570 D23 -0.92113 -0.00150 0.00000 -0.01360 -0.01302 -0.93414 D24 2.48260 -0.00739 0.00000 -0.10837 -0.10744 2.37516 D25 0.65500 -0.00316 0.00000 -0.07865 -0.08033 0.57467 D26 -2.22446 -0.00906 0.00000 -0.17343 -0.17476 -2.39921 D27 -1.70897 0.00253 0.00000 0.05394 0.05350 -1.65547 D28 0.64037 0.00086 0.00000 -0.00674 -0.00486 0.63551 D29 2.42977 0.00221 0.00000 0.08163 0.07916 2.50893 D30 -1.50408 0.00055 0.00000 0.02094 0.02081 -1.48327 D31 0.26090 0.00196 0.00000 0.01348 0.01359 0.27449 D32 -2.45496 0.00617 0.00000 0.13598 0.13758 -2.31738 D33 0.78066 0.00348 0.00000 0.15230 0.15070 0.93136 D34 0.51350 0.00072 0.00000 -0.00971 -0.00945 0.50405 D35 -2.20236 0.00493 0.00000 0.11280 0.11454 -2.08783 D36 1.03325 0.00224 0.00000 0.12911 0.12766 1.16092 D37 -1.40810 0.00218 0.00000 -0.01354 -0.01311 -1.42121 D38 2.15922 0.00639 0.00000 0.10896 0.11088 2.27010 D39 -0.88834 0.00370 0.00000 0.12528 0.12401 -0.76434 D40 2.55820 -0.00317 0.00000 -0.10574 -0.10665 2.45155 D41 -0.15767 0.00104 0.00000 0.01676 0.01734 -0.14033 D42 3.07795 -0.00165 0.00000 0.03307 0.03047 3.10842 Item Value Threshold Converged? Maximum Force 0.015425 0.000450 NO RMS Force 0.003729 0.000300 NO Maximum Displacement 0.215193 0.001800 NO RMS Displacement 0.054369 0.001200 NO Predicted change in Energy=-1.607244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191340 0.848252 -0.638851 2 6 0 1.456475 0.511824 -1.010504 3 6 0 0.546346 3.244802 -0.168385 4 6 0 -0.252836 2.140335 -0.224481 5 1 0 -0.619093 0.109833 -0.773932 6 1 0 -1.339550 2.254944 -0.092384 7 1 0 0.088252 4.221891 0.047151 8 1 0 1.691580 -0.508564 -1.335883 9 6 0 1.740480 3.269328 1.297056 10 1 0 2.395288 3.916518 0.662701 11 1 0 1.244782 3.848509 2.097243 12 6 0 2.215371 2.021518 1.587137 13 1 0 2.244227 1.615473 2.602972 14 1 0 2.294619 1.214548 -1.082424 15 1 0 1.352840 3.308888 -0.929656 16 1 0 2.682906 1.416875 0.799849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360836 0.000000 3 C 2.467959 3.001111 0.000000 4 C 1.427751 2.488297 1.364436 0.000000 5 H 1.104677 2.127333 3.398965 2.135177 0.000000 6 H 2.149659 3.420404 2.131243 1.100696 2.363275 7 H 3.444222 4.093319 1.100458 2.126735 4.252474 8 H 2.139514 1.096512 4.094187 3.468808 2.457114 9 C 3.465427 3.606843 1.890523 2.750093 4.454098 10 H 3.995708 3.908059 2.135531 3.309755 5.063720 11 H 4.194937 4.564687 2.446497 3.248248 5.069061 12 C 3.229285 3.098845 2.713656 3.064004 4.154922 13 H 3.913105 3.859508 3.635647 3.808581 4.676434 14 H 2.180530 1.096120 2.830876 2.843005 3.131338 15 H 2.736490 2.800150 1.110889 2.107364 3.761213 16 H 2.932762 2.366565 2.973833 3.192370 3.884372 6 7 8 9 10 6 H 0.000000 7 H 2.434537 0.000000 8 H 4.286142 5.182725 0.000000 9 C 3.527904 2.280240 4.605131 0.000000 10 H 4.156922 2.407191 4.906210 1.118049 0.000000 11 H 3.743352 2.383244 5.565076 1.105200 1.840164 12 C 3.938622 3.426052 3.901246 1.366271 2.116123 13 H 4.529605 4.239558 4.509050 2.166659 3.013682 14 H 3.907658 3.897192 1.843099 3.192353 3.218111 15 H 3.010114 1.840356 3.853920 2.260548 1.997877 16 H 4.204592 3.894470 3.041611 2.137045 2.519871 11 12 13 14 15 11 H 0.000000 12 C 2.130762 0.000000 13 H 2.498219 1.094360 0.000000 14 H 4.260304 2.789989 3.707482 0.000000 15 H 3.076522 2.955593 4.017671 2.301422 0.000000 16 H 3.108742 1.097272 1.866315 1.932525 2.887902 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 -1.612278 -0.091660 -0.364591 2 6 0 -1.631887 0.990224 0.460647 3 6 0 0.442114 -1.178916 0.464969 4 6 0 -0.626206 -1.124052 -0.382007 5 1 0 -2.487098 -0.286636 -1.010335 6 1 0 -0.848134 -1.989175 -1.025313 7 1 0 1.081561 -2.074486 0.456568 8 1 0 -2.450364 1.718134 0.409861 9 6 0 1.824895 0.043611 0.055800 10 1 0 2.087396 0.002363 1.141813 11 1 0 2.557460 -0.505559 -0.563255 12 6 0 1.333232 1.231388 -0.406964 13 1 0 1.721938 1.730590 -1.299897 14 1 0 -0.904732 1.181278 1.258283 15 1 0 0.281027 -0.777707 1.488276 16 1 0 0.581726 1.777634 0.176868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9620007 2.7905042 2.0826380 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 139.0230793486 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=883512. SCF Done: E(RAM1) = 0.147884177388 A.U. after 13 cycles Convg = 0.3882D-08 -V/T = 1.0069 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 0.019294252 -0.004274525 -0.017464102 2 6 -0.024180193 0.004030713 0.004105570 3 6 -0.018272843 0.003620187 -0.030532210 4 6 -0.005141365 -0.001574294 -0.010650907 5 1 0.001534847 -0.003674922 0.005721949 6 1 -0.000396726 -0.002391343 0.012372777 7 1 -0.003470981 0.003464665 0.001959843 8 1 0.000062383 -0.000812723 0.001007102 9 6 0.035646098 -0.002024472 0.029994180 10 1 -0.004109653 -0.001155091 -0.000915450 11 1 -0.003848384 -0.001411714 -0.001510948 12 6 0.008039218 0.013755461 -0.003212388 13 1 -0.013196233 -0.005997325 -0.002219771 14 1 -0.001996521 0.001037108 0.001658686 15 1 0.004675870 -0.002450527 0.004015965 16 1 0.005360231 -0.000141198 0.005669706 ------------------------------------------------------------------- Cartesian Forces: Max 0.035646098 RMS 0.010970102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022438238 RMS 0.004182014 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 --- -0.13659 -0.00938 -0.00240 0.00565 0.00785 Eigenvalues --- 0.01010 0.01167 0.01306 0.01412 0.01875 Eigenvalues --- 0.01945 0.02130 0.02458 0.02564 0.02904 Eigenvalues --- 0.03201 0.03567 0.04521 0.05099 0.05293 Eigenvalues --- 0.05608 0.05655 0.06016 0.06719 0.07206 Eigenvalues --- 0.08400 0.10411 0.13332 0.22959 0.27260 Eigenvalues --- 0.30886 0.32085 0.32714 0.34187 0.35377 Eigenvalues --- 0.38116 0.38818 0.40100 0.40656 0.41303 Eigenvalues --- 0.44134 0.50138 Eigenvectors required to have negative eigenvalues: R10 R5 D37 D38 R17 1 -0.55957 -0.29932 -0.29383 -0.25802 0.24532 R14 D19 D39 A26 D20 1 -0.16049 -0.15283 -0.14523 0.13989 -0.13912 RFO step: Lambda0=5.525591162D-03 Lambda=-2.50400371D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.428 Iteration 1 RMS(Cart)= 0.05413587 RMS(Int)= 0.00284382 Iteration 2 RMS(Cart)= 0.00263492 RMS(Int)= 0.00155708 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00155706 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00155706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57161 -0.02244 0.00000 -0.01481 -0.01467 2.55694 R2 2.69806 0.00174 0.00000 -0.04645 -0.04590 2.65216 R3 2.08754 0.00063 0.00000 0.00191 0.00191 2.08944 R4 2.07211 0.00047 0.00000 0.00136 0.00136 2.07346 R5 5.85597 0.00303 0.00000 -0.17932 -0.18527 5.67070 R6 2.07137 -0.00097 0.00000 0.00079 0.00079 2.07215 R7 4.47216 0.00488 0.00000 0.02186 0.02771 4.49987 R8 2.57841 0.00629 0.00000 0.04237 0.04287 2.62128 R9 2.07956 0.00080 0.00000 -0.00893 -0.00872 2.07084 R10 3.57257 0.01748 0.00000 0.02600 0.02572 3.59829 R11 4.03557 0.00584 0.00000 0.10304 0.10308 4.13865 R12 2.09928 0.00050 0.00000 -0.00169 -0.00169 2.09758 R13 2.08001 0.00163 0.00000 0.00153 0.00153 2.08154 R14 4.30903 0.00762 0.00000 0.03951 0.03951 4.34854 R15 2.11281 -0.00317 0.00000 0.00230 0.00234 2.11515 R16 2.08853 -0.00011 0.00000 -0.00211 -0.00211 2.08641 R17 2.58188 -0.00832 0.00000 0.01871 0.01811 2.59999 R18 2.06804 -0.00018 0.00000 -0.00303 -0.00303 2.06501 R19 2.07354 -0.00007 0.00000 -0.00074 0.00219 2.07573 A1 2.20460 0.00223 0.00000 -0.00641 -0.00756 2.19704 A2 2.07532 -0.00225 0.00000 -0.04052 -0.04038 2.03494 A3 1.99565 0.00040 0.00000 0.05184 0.05207 2.04772 A4 2.10648 -0.00269 0.00000 -0.00624 -0.00583 2.10065 A5 1.44879 0.00306 0.00000 0.03340 0.03510 1.48389 A6 2.17767 0.00146 0.00000 0.00032 -0.00139 2.17628 A7 1.75008 0.00311 0.00000 0.07592 0.07473 1.82481 A8 2.27785 -0.00208 0.00000 -0.05459 -0.05498 2.22287 A9 1.99673 0.00128 0.00000 0.00474 0.00587 2.00261 A10 2.06209 -0.00179 0.00000 -0.06126 -0.06140 2.00068 A11 1.11008 -0.00101 0.00000 0.02314 0.02199 1.13207 A12 0.93819 -0.00092 0.00000 -0.01460 -0.01146 0.92673 A13 2.07482 0.00289 0.00000 0.01117 0.01130 2.08612 A14 1.99581 -0.00190 0.00000 -0.01763 -0.01767 1.97814 A15 2.46184 -0.00349 0.00000 -0.02776 -0.02765 2.43420 A16 2.03058 0.00104 0.00000 0.01129 0.01042 2.04100 A17 1.57570 -0.00317 0.00000 0.00826 0.00800 1.58370 A18 1.96623 0.00200 0.00000 0.00259 0.00255 1.96878 A19 1.64274 -0.00219 0.00000 -0.03387 -0.03392 1.60882 A20 1.18098 -0.00045 0.00000 -0.01861 -0.01832 1.16266 A21 2.16792 -0.00142 0.00000 0.01255 0.01120 2.17912 A22 2.02218 0.00064 0.00000 0.00551 0.00490 2.02708 A23 2.08181 0.00143 0.00000 -0.00731 -0.00795 2.07386 A24 1.85951 -0.00062 0.00000 -0.06140 -0.06122 1.79829 A25 1.95226 -0.00268 0.00000 0.01637 0.01527 1.96752 A26 1.44199 -0.00301 0.00000 0.03371 0.03377 1.47576 A27 1.42322 -0.00040 0.00000 -0.04323 -0.04290 1.38032 A28 2.41849 -0.00351 0.00000 0.00880 0.00776 2.42625 A29 1.94994 0.00127 0.00000 0.01909 0.01946 1.96940 A30 2.03260 0.00294 0.00000 -0.00993 -0.00988 2.02272 A31 2.07235 0.00097 0.00000 -0.00171 -0.00204 2.07031 A32 1.75365 0.00246 0.00000 0.00723 0.00723 1.76088 A33 2.21907 -0.00589 0.00000 -0.09110 -0.09217 2.12690 A34 2.14732 0.00123 0.00000 0.01634 0.01171 2.15902 A35 2.09327 0.00180 0.00000 -0.00961 -0.00959 2.08369 A36 2.03792 -0.00275 0.00000 -0.00769 -0.00282 2.03510 D1 -3.11676 -0.00152 0.00000 -0.01141 -0.01078 -3.12754 D2 0.83650 -0.00006 0.00000 0.03463 0.03430 0.87080 D3 -0.05221 -0.00062 0.00000 -0.03108 -0.03042 -0.08263 D4 0.86797 0.00007 0.00000 0.00628 0.00788 0.87584 D5 -0.11540 0.00199 0.00000 0.03731 0.03705 -0.07835 D6 -2.44533 0.00345 0.00000 0.08335 0.08213 -2.36320 D7 2.94915 0.00289 0.00000 0.01764 0.01742 2.96656 D8 -2.41386 0.00358 0.00000 0.05500 0.05571 -2.35815 D9 0.02321 0.00051 0.00000 -0.03929 -0.03875 -0.01554 D10 3.00228 0.00529 0.00000 0.03681 0.03755 3.03984 D11 -2.98368 -0.00267 0.00000 -0.07985 -0.08045 -3.06412 D12 -0.00461 0.00212 0.00000 -0.00376 -0.00414 -0.00875 D13 -1.06977 -0.00128 0.00000 0.01708 0.01548 -1.05429 D14 1.49009 -0.00356 0.00000 -0.07469 -0.07104 1.41905 D15 3.03412 0.00046 0.00000 0.01816 0.01533 3.04944 D16 -0.68921 -0.00182 0.00000 -0.07361 -0.07120 -0.76040 D17 1.27966 -0.00121 0.00000 -0.02515 -0.02630 1.25336 D18 -2.44366 -0.00350 0.00000 -0.11692 -0.11283 -2.55649 D19 3.01496 0.00685 0.00000 0.06651 0.06634 3.08130 D20 0.04107 0.00199 0.00000 -0.01320 -0.01302 0.02806 D21 -1.31360 0.00102 0.00000 0.07781 0.07766 -1.23594 D22 1.99570 -0.00384 0.00000 -0.00191 -0.00170 1.99400 D23 -0.93414 -0.00146 0.00000 0.05827 0.05798 -0.87616 D24 2.37516 -0.00631 0.00000 -0.02145 -0.02138 2.35378 D25 0.57467 -0.00241 0.00000 0.02966 0.02916 0.60382 D26 -2.39921 -0.00726 0.00000 -0.05006 -0.05021 -2.44942 D27 -1.65547 -0.00056 0.00000 0.02589 0.02541 -1.63006 D28 0.63551 -0.00178 0.00000 -0.01287 -0.01315 0.62236 D29 2.50893 0.00018 0.00000 0.03865 0.03797 2.54690 D30 -1.48327 -0.00105 0.00000 -0.00011 -0.00059 -1.48387 D31 0.27449 -0.00224 0.00000 -0.01610 -0.01541 0.25908 D32 -2.31738 0.00311 0.00000 0.11819 0.11974 -2.19765 D33 0.93136 0.00007 0.00000 0.12958 0.12770 1.05906 D34 0.50405 -0.00183 0.00000 -0.01755 -0.01692 0.48712 D35 -2.08783 0.00352 0.00000 0.11674 0.11823 -1.96960 D36 1.16092 0.00048 0.00000 0.12813 0.12619 1.28711 D37 -1.42121 0.00279 0.00000 -0.07226 -0.07166 -1.49287 D38 2.27010 0.00814 0.00000 0.06203 0.06349 2.33359 D39 -0.76434 0.00510 0.00000 0.07342 0.07146 -0.69288 D40 2.45155 -0.00482 0.00000 -0.09011 -0.08978 2.36177 D41 -0.14033 0.00053 0.00000 0.04418 0.04537 -0.09496 D42 3.10842 -0.00251 0.00000 0.05557 0.05334 -3.12143 Item Value Threshold Converged? Maximum Force 0.022438 0.000450 NO RMS Force 0.004182 0.000300 NO Maximum Displacement 0.212810 0.001800 NO RMS Displacement 0.054013 0.001200 NO Predicted change in Energy=-8.474581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178240 0.867489 -0.615815 2 6 0 1.443958 0.535836 -0.960449 3 6 0 0.535132 3.278261 -0.191846 4 6 0 -0.268364 2.149631 -0.260334 5 1 0 -0.583515 0.070888 -0.703555 6 1 0 -1.353230 2.259851 -0.104678 7 1 0 0.083635 4.249315 0.040690 8 1 0 1.691110 -0.497081 -1.235965 9 6 0 1.750618 3.251142 1.273617 10 1 0 2.434650 3.918231 0.690607 11 1 0 1.199090 3.788926 2.064567 12 6 0 2.228584 1.989758 1.544607 13 1 0 2.169694 1.517375 2.528223 14 1 0 2.267220 1.250973 -1.075392 15 1 0 1.360686 3.353404 -0.930017 16 1 0 2.795520 1.450976 0.773347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353074 0.000000 3 C 2.473650 2.989583 0.000000 4 C 1.403463 2.454902 1.387121 0.000000 5 H 1.105686 2.095906 3.435180 2.148706 0.000000 6 H 2.131978 3.395413 2.147247 1.101504 2.396388 7 H 3.446258 4.079544 1.095841 2.150161 4.296306 8 H 2.129651 1.097229 4.084076 3.434600 2.404156 9 C 3.424051 3.529586 1.904133 2.764529 4.412641 10 H 4.013123 3.892049 2.190080 3.367272 5.084787 11 H 4.094066 4.448963 2.406869 3.200918 4.966285 12 C 3.182896 3.000805 2.746505 3.085146 4.079731 13 H 3.777991 3.696071 3.629226 3.757649 4.485184 14 H 2.173042 1.096536 2.809035 2.810888 3.107661 15 H 2.770681 2.818962 1.109992 2.133389 3.821795 16 H 3.019998 2.381228 3.062666 3.308172 3.937482 6 7 8 9 10 6 H 0.000000 7 H 2.458390 0.000000 8 H 4.260104 5.171276 0.000000 9 C 3.537827 2.301149 4.511177 0.000000 10 H 4.210788 2.461560 4.874373 1.119289 0.000000 11 H 3.682123 2.356327 5.431892 1.104082 1.852321 12 C 3.952529 3.459504 3.768930 1.375855 2.119147 13 H 4.460317 4.242988 4.296067 2.180735 3.034986 14 H 3.881723 3.873466 1.847533 3.128162 3.203288 15 H 3.040129 1.837332 3.876728 2.240203 2.024562 16 H 4.317098 3.965073 3.008652 2.140722 2.494879 11 12 13 14 15 11 H 0.000000 12 C 2.137106 0.000000 13 H 2.513362 1.092754 0.000000 14 H 4.176296 2.722443 3.614764 0.000000 15 H 3.030401 2.955765 3.998114 2.294156 0.000000 16 H 3.111567 1.098428 1.864311 1.933116 2.929067 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 -1.596068 -0.077436 -0.351223 2 6 0 -1.563734 0.996725 0.470934 3 6 0 0.443221 -1.219038 0.459325 4 6 0 -0.668352 -1.130452 -0.365697 5 1 0 -2.478510 -0.169326 -1.011068 6 1 0 -0.902424 -1.974350 -1.033797 7 1 0 1.080211 -2.109549 0.413462 8 1 0 -2.346538 1.763369 0.412744 9 6 0 1.804845 0.040302 0.028321 10 1 0 2.147231 0.001994 1.093268 11 1 0 2.461966 -0.527119 -0.653751 12 6 0 1.297976 1.246671 -0.396810 13 1 0 1.575046 1.721890 -1.341008 14 1 0 -0.841351 1.139202 1.283495 15 1 0 0.338675 -0.817461 1.488833 16 1 0 0.658373 1.830718 0.278721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8620049 2.8829748 2.1127234 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 139.2148468412 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=883512. SCF Done: E(RAM1) = 0.142722903956 A.U. after 14 cycles Convg = 0.2562D-08 -V/T = 1.0067 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 0.017375076 -0.020230780 -0.018100843 2 6 -0.008687117 0.000574804 -0.000572941 3 6 -0.024848089 -0.018477406 -0.029635059 4 6 -0.001449460 0.035744233 0.000299262 5 1 -0.002367296 0.000164130 0.005883498 6 1 0.000016064 -0.000468995 0.010223609 7 1 -0.005362715 0.003971573 0.001852925 8 1 0.001365506 -0.000583399 0.001478944 9 6 0.035637198 -0.012562196 0.031468559 10 1 -0.006336076 -0.002190368 -0.000705697 11 1 -0.002841212 -0.000842064 -0.001240485 12 6 0.004699641 0.022221544 -0.007831484 13 1 -0.012343671 -0.004948597 -0.003072526 14 1 -0.001751272 0.000653410 0.001014400 15 1 0.002359376 -0.003020877 0.002443485 16 1 0.004534047 -0.000005014 0.006494353 ------------------------------------------------------------------- Cartesian Forces: Max 0.035744233 RMS 0.012710307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020108109 RMS 0.004610187 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 --- -0.13036 -0.00885 -0.00370 0.00623 0.00783 Eigenvalues --- 0.01000 0.01163 0.01326 0.01425 0.01930 Eigenvalues --- 0.01948 0.02173 0.02479 0.02596 0.02871 Eigenvalues --- 0.03037 0.03598 0.04580 0.05134 0.05229 Eigenvalues --- 0.05678 0.05836 0.06013 0.06610 0.07153 Eigenvalues --- 0.08461 0.10610 0.13354 0.23974 0.28690 Eigenvalues --- 0.30964 0.32097 0.32753 0.34816 0.35416 Eigenvalues --- 0.38129 0.38857 0.40130 0.40781 0.41345 Eigenvalues --- 0.44325 0.50700 Eigenvectors required to have negative eigenvalues: R10 D38 D37 R5 R17 1 -0.57868 -0.28865 -0.26899 -0.24547 0.23732 D19 D39 R14 R1 D20 1 -0.18130 -0.17610 -0.17599 0.14285 -0.13843 RFO step: Lambda0=7.591857031D-03 Lambda=-2.02740223D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.06546710 RMS(Int)= 0.00327416 Iteration 2 RMS(Cart)= 0.00326907 RMS(Int)= 0.00138419 Iteration 3 RMS(Cart)= 0.00000944 RMS(Int)= 0.00138417 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00138417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55694 -0.00798 0.00000 0.00784 0.00867 2.56561 R2 2.65216 0.02011 0.00000 0.04062 0.04107 2.69323 R3 2.08944 0.00105 0.00000 -0.00181 -0.00181 2.08763 R4 2.07346 0.00049 0.00000 -0.00090 -0.00090 2.07257 R5 5.67070 0.00259 0.00000 -0.20532 -0.21068 5.46002 R6 2.07215 -0.00100 0.00000 -0.00012 -0.00012 2.07204 R7 4.49987 0.00295 0.00000 0.02567 0.03093 4.53080 R8 2.62128 -0.01923 0.00000 -0.04775 -0.04807 2.57321 R9 2.07084 0.00070 0.00000 0.01038 0.01167 2.08251 R10 3.59829 0.01649 0.00000 -0.04966 -0.04917 3.54912 R11 4.13865 0.00494 0.00000 0.05957 0.05842 4.19708 R12 2.09758 -0.00007 0.00000 0.00384 0.00384 2.10142 R13 2.08154 0.00138 0.00000 0.00256 0.00256 2.08410 R14 4.34854 0.00846 0.00000 0.04868 0.04805 4.39660 R15 2.11515 -0.00507 0.00000 -0.00109 -0.00025 2.11490 R16 2.08641 0.00012 0.00000 0.00062 0.00062 2.08704 R17 2.59999 -0.01761 0.00000 -0.00512 -0.00554 2.59445 R18 2.06501 0.00004 0.00000 0.00029 0.00029 2.06530 R19 2.07573 -0.00109 0.00000 0.00236 0.00497 2.08070 A1 2.19704 -0.00015 0.00000 0.00223 0.00151 2.19855 A2 2.03494 0.00395 0.00000 0.04355 0.04380 2.07874 A3 2.04772 -0.00355 0.00000 -0.04353 -0.04342 2.00430 A4 2.10065 0.00011 0.00000 0.00687 0.00626 2.10691 A5 1.48389 0.00006 0.00000 0.00565 0.00681 1.49070 A6 2.17628 -0.00054 0.00000 -0.00813 -0.00891 2.16737 A7 1.82481 -0.00036 0.00000 0.04379 0.04086 1.86567 A8 2.22287 -0.00115 0.00000 -0.05512 -0.05538 2.16749 A9 2.00261 0.00056 0.00000 0.00074 0.00219 2.00479 A10 2.00068 -0.00121 0.00000 -0.04762 -0.04658 1.95411 A11 1.13207 -0.00057 0.00000 0.04250 0.04152 1.17359 A12 0.92673 0.00034 0.00000 -0.00379 -0.00047 0.92626 A13 2.08612 0.00051 0.00000 0.00067 0.00077 2.08689 A14 1.97814 -0.00037 0.00000 -0.01976 -0.01863 1.95951 A15 2.43420 -0.00128 0.00000 -0.00374 -0.00468 2.42951 A16 2.04100 0.00141 0.00000 0.01134 0.01037 2.05136 A17 1.58370 -0.00305 0.00000 0.00120 0.00178 1.58548 A18 1.96878 0.00184 0.00000 -0.01741 -0.01646 1.95232 A19 1.60882 -0.00165 0.00000 -0.02559 -0.02644 1.58238 A20 1.16266 0.00070 0.00000 0.00386 0.00465 1.16731 A21 2.17912 -0.00207 0.00000 0.00371 0.00153 2.18065 A22 2.02708 0.00237 0.00000 0.00023 0.00093 2.02801 A23 2.07386 -0.00002 0.00000 -0.00070 -0.00006 2.07380 A24 1.79829 -0.00221 0.00000 -0.07370 -0.07345 1.72484 A25 1.96752 -0.00073 0.00000 0.01271 0.01209 1.97962 A26 1.47576 -0.00334 0.00000 0.00878 0.00922 1.48498 A27 1.38032 -0.00159 0.00000 -0.04364 -0.04181 1.33851 A28 2.42625 -0.00126 0.00000 0.01997 0.01773 2.44398 A29 1.96940 0.00067 0.00000 -0.00883 -0.00855 1.96085 A30 2.02272 0.00195 0.00000 -0.00357 -0.00325 2.01947 A31 2.07031 0.00170 0.00000 0.01769 0.01715 2.08746 A32 1.76088 0.00352 0.00000 0.03153 0.03136 1.79224 A33 2.12690 -0.00419 0.00000 -0.09744 -0.09893 2.02797 A34 2.15902 -0.00122 0.00000 -0.00665 -0.00901 2.15002 A35 2.08369 0.00402 0.00000 -0.00331 -0.00375 2.07994 A36 2.03510 -0.00253 0.00000 0.00711 0.00976 2.04485 D1 -3.12754 -0.00248 0.00000 -0.03741 -0.03833 3.11731 D2 0.87080 -0.00115 0.00000 0.02338 0.02215 0.89295 D3 -0.08263 -0.00075 0.00000 -0.04424 -0.04411 -0.12674 D4 0.87584 -0.00048 0.00000 -0.01847 -0.01748 0.85837 D5 -0.07835 0.00068 0.00000 -0.00970 -0.00985 -0.08820 D6 -2.36320 0.00201 0.00000 0.05109 0.05063 -2.31256 D7 2.96656 0.00241 0.00000 -0.01654 -0.01563 2.95094 D8 -2.35815 0.00268 0.00000 0.00924 0.01101 -2.34714 D9 -0.01554 0.00062 0.00000 -0.04186 -0.04130 -0.05683 D10 3.03984 0.00449 0.00000 0.00276 0.00326 3.04309 D11 -3.06412 -0.00291 0.00000 -0.07388 -0.07276 -3.13689 D12 -0.00875 0.00096 0.00000 -0.02926 -0.02821 -0.03696 D13 -1.05429 0.00026 0.00000 0.04806 0.04659 -1.00770 D14 1.41905 -0.00194 0.00000 -0.03030 -0.02875 1.39030 D15 3.04944 0.00055 0.00000 0.05749 0.05485 3.10430 D16 -0.76040 -0.00164 0.00000 -0.02087 -0.02049 -0.78089 D17 1.25336 -0.00014 0.00000 0.01092 0.01060 1.26396 D18 -2.55649 -0.00233 0.00000 -0.06744 -0.06474 -2.62123 D19 3.08130 0.00592 0.00000 0.00169 0.00204 3.08334 D20 0.02806 0.00185 0.00000 -0.04409 -0.04364 -0.01558 D21 -1.23594 0.00087 0.00000 0.05495 0.05564 -1.18030 D22 1.99400 -0.00321 0.00000 0.00918 0.00996 2.00397 D23 -0.87616 -0.00281 0.00000 -0.00098 -0.00077 -0.87694 D24 2.35378 -0.00689 0.00000 -0.04676 -0.04645 2.30733 D25 0.60382 -0.00063 0.00000 0.01644 0.01632 0.62014 D26 -2.44942 -0.00470 0.00000 -0.02933 -0.02935 -2.47877 D27 -1.63006 0.00194 0.00000 0.06411 0.06260 -1.56745 D28 0.62236 0.00201 0.00000 0.04086 0.03965 0.66201 D29 2.54690 0.00132 0.00000 0.07065 0.06943 2.61633 D30 -1.48387 0.00138 0.00000 0.04740 0.04648 -1.43739 D31 0.25908 0.00035 0.00000 -0.03945 -0.03916 0.21992 D32 -2.19765 0.00408 0.00000 0.08747 0.08818 -2.10947 D33 1.05906 0.00137 0.00000 0.11744 0.11580 1.17486 D34 0.48712 -0.00033 0.00000 -0.08189 -0.08220 0.40492 D35 -1.96960 0.00340 0.00000 0.04503 0.04514 -1.92446 D36 1.28711 0.00069 0.00000 0.07500 0.07275 1.35986 D37 -1.49287 0.00424 0.00000 -0.11335 -0.11337 -1.60623 D38 2.33359 0.00797 0.00000 0.01357 0.01397 2.34757 D39 -0.69288 0.00527 0.00000 0.04354 0.04159 -0.65129 D40 2.36177 -0.00201 0.00000 -0.11690 -0.11718 2.24459 D41 -0.09496 0.00172 0.00000 0.01002 0.01016 -0.08480 D42 -3.12143 -0.00098 0.00000 0.03999 0.03778 -3.08365 Item Value Threshold Converged? Maximum Force 0.020108 0.000450 NO RMS Force 0.004610 0.000300 NO Maximum Displacement 0.216755 0.001800 NO RMS Displacement 0.065359 0.001200 NO Predicted change in Energy=-5.658711D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190689 0.877736 -0.581619 2 6 0 1.459452 0.532746 -0.919952 3 6 0 0.530717 3.294766 -0.193392 4 6 0 -0.263426 2.190939 -0.264666 5 1 0 -0.598663 0.105020 -0.597632 6 1 0 -1.348749 2.305689 -0.105904 7 1 0 0.077056 4.279180 0.005504 8 1 0 1.719740 -0.512552 -1.126044 9 6 0 1.731479 3.215865 1.248569 10 1 0 2.429910 3.940921 0.759696 11 1 0 1.101901 3.694083 2.019713 12 6 0 2.237037 1.958701 1.469642 13 1 0 2.113647 1.421747 2.413521 14 1 0 2.266571 1.252881 -1.099449 15 1 0 1.377124 3.366321 -0.911082 16 1 0 2.908542 1.510931 0.720703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357663 0.000000 3 C 2.471512 3.003197 0.000000 4 C 1.425196 2.479378 1.361682 0.000000 5 H 1.104727 2.126658 3.407842 2.138763 0.000000 6 H 2.152956 3.419356 2.125634 1.102859 2.376419 7 H 3.453614 4.099178 1.102016 2.132995 4.271297 8 H 2.137124 1.096755 4.096253 3.461761 2.456747 9 C 3.345215 3.460579 1.878112 2.705549 4.302949 10 H 4.024468 3.921564 2.220997 3.371322 5.072349 11 H 3.940691 4.331689 2.320246 3.056460 4.756447 12 C 3.092522 2.889316 2.731717 3.051897 3.968746 13 H 3.600636 3.511458 3.579087 3.662625 4.261154 14 H 2.172135 1.096474 2.829033 2.824483 3.127134 15 H 2.776550 2.834785 1.112026 2.119146 3.825973 16 H 3.079562 2.397594 3.109934 3.390390 4.001884 6 7 8 9 10 6 H 0.000000 7 H 2.437211 0.000000 8 H 4.289381 5.190328 0.000000 9 C 3.485802 2.326578 4.420409 0.000000 10 H 4.207316 2.493822 4.888127 1.119155 0.000000 11 H 3.528678 2.334456 5.288978 1.104412 1.847208 12 C 3.931997 3.491968 3.621087 1.372925 2.114337 13 H 4.372304 4.255723 4.052801 2.173022 3.030082 14 H 3.894365 3.895303 1.848374 3.106899 3.272410 15 H 3.033749 1.834017 3.899904 2.193694 2.056702 16 H 4.409018 4.023932 2.986337 2.137971 2.476986 11 12 13 14 15 11 H 0.000000 12 C 2.145382 0.000000 13 H 2.518378 1.092910 0.000000 14 H 4.128571 2.664448 3.520349 0.000000 15 H 2.961880 2.896323 3.921328 2.300702 0.000000 16 H 3.117296 1.101057 1.872283 1.947221 2.906963 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 -1.564624 -0.117252 -0.342075 2 6 0 -1.555415 0.975059 0.464164 3 6 0 0.498261 -1.216196 0.461169 4 6 0 -0.610138 -1.175534 -0.328753 5 1 0 -2.404271 -0.258478 -1.045970 6 1 0 -0.824864 -2.033156 -0.988051 7 1 0 1.149184 -2.105167 0.439516 8 1 0 -2.323560 1.751503 0.364373 9 6 0 1.757419 0.094816 -0.011135 10 1 0 2.222317 0.073336 1.006665 11 1 0 2.337519 -0.485806 -0.750112 12 6 0 1.189546 1.288698 -0.381391 13 1 0 1.342973 1.745388 -1.362383 14 1 0 -0.865768 1.114148 1.305173 15 1 0 0.416548 -0.787667 1.484050 16 1 0 0.659621 1.888349 0.374867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7727015 3.0359743 2.1657084 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 139.7491242837 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=883512. SCF Done: E(RAM1) = 0.140032813635 A.U. after 12 cycles Convg = 0.8756D-08 -V/T = 1.0066 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 0.012488328 -0.002374786 -0.011992437 2 6 -0.017712243 0.004469845 0.003213098 3 6 -0.004240246 0.008105168 -0.030071198 4 6 -0.010750445 -0.006992207 -0.005388365 5 1 0.001261695 -0.002028003 0.004152602 6 1 0.000241640 -0.002298193 0.008311902 7 1 -0.003085842 0.001584054 0.002434990 8 1 0.000634924 -0.000461725 0.001324916 9 6 0.028888865 -0.005513465 0.030210834 10 1 -0.006369609 -0.002331542 -0.002625749 11 1 -0.001030137 -0.001624376 0.001725660 12 6 0.007352101 0.016850363 -0.006113817 13 1 -0.010905984 -0.005947563 -0.004995266 14 1 -0.001714808 0.000733285 0.001039377 15 1 0.001886563 -0.002313643 0.000597478 16 1 0.003055197 0.000142787 0.008175974 ------------------------------------------------------------------- Cartesian Forces: Max 0.030210834 RMS 0.009607400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016667930 RMS 0.003867244 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12199 -0.01363 -0.00274 0.00624 0.00778 Eigenvalues --- 0.01018 0.01175 0.01327 0.01436 0.01923 Eigenvalues --- 0.02003 0.02197 0.02472 0.02642 0.02897 Eigenvalues --- 0.02974 0.03630 0.04606 0.05129 0.05169 Eigenvalues --- 0.05681 0.05866 0.06265 0.06625 0.07111 Eigenvalues --- 0.08463 0.10750 0.13322 0.24224 0.30582 Eigenvalues --- 0.30988 0.32103 0.33095 0.35143 0.35769 Eigenvalues --- 0.38141 0.38877 0.40163 0.40895 0.41576 Eigenvalues --- 0.44449 0.51327 Eigenvectors required to have negative eigenvalues: R10 D38 R17 D37 D39 1 -0.57149 -0.30473 0.24204 -0.23992 -0.19772 R14 R5 D19 R11 R1 1 -0.19552 -0.19002 -0.17925 -0.13967 0.13866 RFO step: Lambda0=6.893617657D-03 Lambda=-1.95121814D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.452 Iteration 1 RMS(Cart)= 0.05375017 RMS(Int)= 0.00333373 Iteration 2 RMS(Cart)= 0.00361446 RMS(Int)= 0.00081459 Iteration 3 RMS(Cart)= 0.00000469 RMS(Int)= 0.00081457 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56561 -0.01578 0.00000 0.00318 0.00356 2.56917 R2 2.69323 -0.00182 0.00000 -0.04089 -0.04061 2.65262 R3 2.08763 0.00046 0.00000 0.00170 0.00170 2.08933 R4 2.07257 0.00034 0.00000 -0.00004 -0.00004 2.07252 R5 5.46002 0.00182 0.00000 -0.22747 -0.22931 5.23071 R6 2.07204 -0.00095 0.00000 -0.00074 -0.00074 2.07129 R7 4.53080 0.00402 0.00000 0.01051 0.01237 4.54317 R8 2.57321 0.01120 0.00000 0.05589 0.05581 2.62901 R9 2.08251 -0.00036 0.00000 0.00374 0.00445 2.08696 R10 3.54912 0.01667 0.00000 -0.07720 -0.07689 3.47222 R11 4.19708 0.00362 0.00000 0.01335 0.01264 4.20972 R12 2.10142 0.00090 0.00000 0.00192 0.00192 2.10335 R13 2.08410 0.00072 0.00000 -0.00038 -0.00038 2.08372 R14 4.39660 0.00674 0.00000 0.01368 0.01315 4.40974 R15 2.11490 -0.00441 0.00000 0.00085 0.00148 2.11638 R16 2.08704 0.00109 0.00000 0.00315 0.00315 2.09019 R17 2.59445 -0.01197 0.00000 0.01402 0.01366 2.60811 R18 2.06530 -0.00016 0.00000 -0.00109 -0.00109 2.06421 R19 2.08070 -0.00348 0.00000 -0.00537 -0.00438 2.07631 A1 2.19855 0.00140 0.00000 -0.00816 -0.00894 2.18961 A2 2.07874 -0.00169 0.00000 -0.01273 -0.01245 2.06630 A3 2.00430 0.00042 0.00000 0.02214 0.02240 2.02670 A4 2.10691 -0.00246 0.00000 -0.00330 -0.00319 2.10372 A5 1.49070 0.00353 0.00000 0.02574 0.02711 1.51781 A6 2.16737 0.00149 0.00000 -0.00038 -0.00171 2.16566 A7 1.86567 0.00283 0.00000 0.05414 0.05275 1.91842 A8 2.16749 -0.00205 0.00000 -0.05408 -0.05429 2.11320 A9 2.00479 0.00101 0.00000 0.00202 0.00310 2.00789 A10 1.95411 -0.00195 0.00000 -0.05194 -0.05181 1.90230 A11 1.17359 -0.00142 0.00000 0.03629 0.03524 1.20883 A12 0.92626 -0.00005 0.00000 0.00880 0.01141 0.93766 A13 2.08689 0.00105 0.00000 -0.02456 -0.02451 2.06238 A14 1.95951 -0.00153 0.00000 -0.01482 -0.01432 1.94519 A15 2.42951 -0.00269 0.00000 -0.00099 -0.00193 2.42758 A16 2.05136 0.00068 0.00000 0.00463 0.00418 2.05554 A17 1.58548 -0.00261 0.00000 0.01915 0.01971 1.60519 A18 1.95232 0.00239 0.00000 -0.00741 -0.00789 1.94443 A19 1.58238 0.00018 0.00000 0.01305 0.01264 1.59502 A20 1.16731 0.00139 0.00000 0.02994 0.03028 1.19760 A21 2.18065 -0.00303 0.00000 0.00078 -0.00059 2.18006 A22 2.02801 0.00058 0.00000 0.00070 0.00111 2.02912 A23 2.07380 0.00256 0.00000 -0.00019 0.00020 2.07400 A24 1.72484 0.00160 0.00000 -0.01348 -0.01320 1.71164 A25 1.97962 -0.00291 0.00000 0.00663 0.00593 1.98554 A26 1.48498 -0.00314 0.00000 0.01863 0.01914 1.50412 A27 1.33851 0.00149 0.00000 0.00504 0.00574 1.34425 A28 2.44398 -0.00370 0.00000 0.00655 0.00513 2.44911 A29 1.96085 0.00127 0.00000 -0.00697 -0.00739 1.95346 A30 2.01947 0.00301 0.00000 -0.00266 -0.00260 2.01687 A31 2.08746 -0.00020 0.00000 -0.01331 -0.01344 2.07402 A32 1.79224 0.00290 0.00000 0.02454 0.02406 1.81630 A33 2.02797 -0.00587 0.00000 -0.10224 -0.10281 1.92515 A34 2.15002 0.00076 0.00000 0.00422 0.00219 2.15221 A35 2.07994 0.00294 0.00000 0.00734 0.00727 2.08721 A36 2.04485 -0.00332 0.00000 -0.01321 -0.01107 2.03379 D1 3.11731 -0.00135 0.00000 -0.03046 -0.03044 3.08687 D2 0.89295 -0.00041 0.00000 0.01879 0.01800 0.91095 D3 -0.12674 -0.00077 0.00000 -0.05082 -0.05055 -0.17728 D4 0.85837 0.00078 0.00000 -0.00692 -0.00548 0.85289 D5 -0.08820 0.00123 0.00000 -0.00472 -0.00480 -0.09300 D6 -2.31256 0.00217 0.00000 0.04452 0.04364 -2.26892 D7 2.95094 0.00181 0.00000 -0.02509 -0.02491 2.92603 D8 -2.34714 0.00336 0.00000 0.01882 0.02016 -2.32698 D9 -0.05683 0.00078 0.00000 -0.03913 -0.03847 -0.09530 D10 3.04309 0.00415 0.00000 -0.00248 -0.00192 3.04117 D11 -3.13689 -0.00163 0.00000 -0.06284 -0.06250 3.08380 D12 -0.03696 0.00173 0.00000 -0.02619 -0.02595 -0.06292 D13 -1.00770 -0.00150 0.00000 0.03578 0.03509 -0.97261 D14 1.39030 -0.00269 0.00000 -0.02311 -0.02176 1.36854 D15 3.10430 -0.00035 0.00000 0.04006 0.03860 -3.14029 D16 -0.78089 -0.00154 0.00000 -0.01882 -0.01824 -0.79913 D17 1.26396 -0.00127 0.00000 0.00281 0.00316 1.26712 D18 -2.62123 -0.00246 0.00000 -0.05608 -0.05369 -2.67492 D19 3.08334 0.00674 0.00000 0.01716 0.01726 3.10060 D20 -0.01558 0.00335 0.00000 -0.02039 -0.02017 -0.03576 D21 -1.18030 -0.00014 0.00000 0.05238 0.05274 -1.12756 D22 2.00397 -0.00353 0.00000 0.01483 0.01531 2.01928 D23 -0.87694 -0.00232 0.00000 0.00944 0.00945 -0.86749 D24 2.30733 -0.00572 0.00000 -0.02811 -0.02798 2.27935 D25 0.62014 -0.00051 0.00000 0.06187 0.06171 0.68185 D26 -2.47877 -0.00391 0.00000 0.02432 0.02427 -2.45450 D27 -1.56745 0.00106 0.00000 0.05504 0.05439 -1.51307 D28 0.66201 0.00034 0.00000 0.03343 0.03251 0.69451 D29 2.61633 0.00060 0.00000 0.04737 0.04742 2.66375 D30 -1.43739 -0.00012 0.00000 0.02575 0.02554 -1.41185 D31 0.21992 -0.00253 0.00000 -0.04687 -0.04717 0.17275 D32 -2.10947 0.00241 0.00000 0.07666 0.07700 -2.03247 D33 1.17486 -0.00055 0.00000 0.09167 0.09093 1.26579 D34 0.40492 -0.00195 0.00000 -0.06652 -0.06666 0.33826 D35 -1.92446 0.00299 0.00000 0.05702 0.05751 -1.86696 D36 1.35986 0.00003 0.00000 0.07202 0.07144 1.43130 D37 -1.60623 0.00341 0.00000 -0.10504 -0.10524 -1.71147 D38 2.34757 0.00835 0.00000 0.01850 0.01893 2.36650 D39 -0.65129 0.00539 0.00000 0.03350 0.03286 -0.61843 D40 2.24459 -0.00293 0.00000 -0.06996 -0.07040 2.17419 D41 -0.08480 0.00201 0.00000 0.05358 0.05377 -0.03103 D42 -3.08365 -0.00096 0.00000 0.06858 0.06770 -3.01595 Item Value Threshold Converged? Maximum Force 0.016668 0.000450 NO RMS Force 0.003867 0.000300 NO Maximum Displacement 0.227433 0.001800 NO RMS Displacement 0.055360 0.001200 NO Predicted change in Energy=-2.605922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181661 0.894202 -0.545807 2 6 0 1.457277 0.549164 -0.865359 3 6 0 0.551574 3.319220 -0.194508 4 6 0 -0.266661 2.197178 -0.278121 5 1 0 -0.587659 0.100445 -0.523200 6 1 0 -1.352654 2.318856 -0.130929 7 1 0 0.075298 4.299648 -0.016865 8 1 0 1.730453 -0.503221 -1.009169 9 6 0 1.718076 3.196332 1.219808 10 1 0 2.429417 3.961877 0.817069 11 1 0 1.058524 3.616503 2.002020 12 6 0 2.242662 1.932522 1.399847 13 1 0 2.063073 1.330094 2.293168 14 1 0 2.246910 1.270466 -1.105347 15 1 0 1.394040 3.401800 -0.917210 16 1 0 2.991038 1.549887 0.692211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359544 0.000000 3 C 2.478096 2.990576 0.000000 4 C 1.403708 2.456168 1.391214 0.000000 5 H 1.105628 2.121364 3.430218 2.135274 0.000000 6 H 2.134452 3.401016 2.151942 1.102657 2.379168 7 H 3.447921 4.086066 1.104371 2.146059 4.281261 8 H 2.136879 1.096732 4.082215 3.437303 2.444222 9 C 3.282952 3.379857 1.837421 2.679791 4.235447 10 H 4.039860 3.927114 2.227687 3.403298 5.080327 11 H 3.830305 4.217752 2.273787 2.994936 4.631341 12 C 3.018510 2.767972 2.706413 3.030234 3.881408 13 H 3.433583 3.309552 3.525589 3.576454 4.058367 14 H 2.172537 1.096080 2.810905 2.803772 3.121318 15 H 2.809956 2.853808 1.113044 2.148831 3.870571 16 H 3.139301 2.404141 3.141304 3.460221 4.047861 6 7 8 9 10 6 H 0.000000 7 H 2.444503 0.000000 8 H 4.270946 5.176075 0.000000 9 C 3.467541 2.333535 4.319164 0.000000 10 H 4.231109 2.520201 4.874504 1.119939 0.000000 11 H 3.470899 2.347193 5.146929 1.106078 1.844651 12 C 3.926681 3.508250 3.463894 1.380152 2.119619 13 H 4.303614 4.255086 3.791716 2.180360 3.039631 14 H 3.873690 3.882865 1.849849 3.065122 3.312504 15 H 3.055378 1.831893 3.920564 2.171189 2.096047 16 H 4.487375 4.070075 2.949410 2.146991 2.479657 11 12 13 14 15 11 H 0.000000 12 C 2.144898 0.000000 13 H 2.514270 1.092335 0.000000 14 H 4.070858 2.591203 3.404006 0.000000 15 H 2.946281 2.871879 3.878930 2.303339 0.000000 16 H 3.117870 1.098738 1.863463 1.965456 2.927493 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 -1.541673 -0.146403 -0.328607 2 6 0 -1.513736 0.954660 0.468413 3 6 0 0.553894 -1.205993 0.463116 4 6 0 -0.605285 -1.191900 -0.306027 5 1 0 -2.383208 -0.261842 -1.036354 6 1 0 -0.826765 -2.059190 -0.949926 7 1 0 1.193910 -2.105193 0.424975 8 1 0 -2.260015 1.749174 0.347430 9 6 0 1.719031 0.117644 -0.053178 10 1 0 2.296226 0.109398 0.906531 11 1 0 2.241156 -0.438763 -0.853931 12 6 0 1.101190 1.311427 -0.366183 13 1 0 1.123362 1.754788 -1.364248 14 1 0 -0.844635 1.073616 1.328381 15 1 0 0.497127 -0.791183 1.494415 16 1 0 0.682309 1.932580 0.437517 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7546147 3.1683083 2.2220583 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 140.2773404249 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=883512. SCF Done: E(RAM1) = 0.138693527952 A.U. after 14 cycles Convg = 0.2811D-08 -V/T = 1.0065 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 0.011951047 -0.010018434 -0.011803210 2 6 -0.009409109 0.003805663 0.005807949 3 6 -0.006252384 -0.009605759 -0.019260376 4 6 -0.003104293 0.018997983 -0.001705700 5 1 0.000461975 -0.000903028 0.003856785 6 1 0.000655769 0.000269127 0.007219770 7 1 -0.002265047 0.000161366 0.002453496 8 1 0.001094081 -0.000327431 0.001438278 9 6 0.013963523 -0.002230476 0.018826633 10 1 -0.005036528 -0.002640752 -0.002081713 11 1 -0.000144465 -0.001600848 0.002938883 12 6 0.006390177 0.010348582 -0.008230591 13 1 -0.009533575 -0.004600951 -0.004857631 14 1 -0.001689656 0.000935993 0.000288943 15 1 -0.000759285 -0.003078800 -0.001557058 16 1 0.003677769 0.000487766 0.006665540 ------------------------------------------------------------------- Cartesian Forces: Max 0.019260376 RMS 0.007225876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010447823 RMS 0.002913262 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11864 -0.01591 -0.00359 0.00623 0.00784 Eigenvalues --- 0.01025 0.01181 0.01357 0.01439 0.01925 Eigenvalues --- 0.02052 0.02269 0.02490 0.02630 0.02879 Eigenvalues --- 0.02935 0.03668 0.04659 0.05128 0.05137 Eigenvalues --- 0.05683 0.05888 0.06133 0.06638 0.07129 Eigenvalues --- 0.08458 0.10883 0.13325 0.24273 0.30753 Eigenvalues --- 0.31220 0.32124 0.33494 0.35343 0.36064 Eigenvalues --- 0.38158 0.38897 0.40185 0.40906 0.41792 Eigenvalues --- 0.44561 0.51393 Eigenvectors required to have negative eigenvalues: R10 D38 R17 D37 R14 1 -0.57106 -0.31088 0.24353 -0.21972 -0.20750 D39 D19 R5 R11 R1 1 -0.20178 -0.18010 -0.16543 -0.14977 0.13779 RFO step: Lambda0=3.804468799D-03 Lambda=-2.03382567D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.05063259 RMS(Int)= 0.00372865 Iteration 2 RMS(Cart)= 0.00422649 RMS(Int)= 0.00064441 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00064437 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56917 -0.00976 0.00000 0.00381 0.00422 2.57338 R2 2.65262 0.00915 0.00000 -0.00043 -0.00023 2.65239 R3 2.08933 0.00041 0.00000 -0.00162 -0.00162 2.08771 R4 2.07252 0.00040 0.00000 -0.00013 -0.00013 2.07239 R5 5.23071 -0.00247 0.00000 -0.23817 -0.23906 4.99165 R6 2.07129 -0.00066 0.00000 0.00011 0.00011 2.07140 R7 4.54317 0.00152 0.00000 0.00087 0.00183 4.54500 R8 2.62901 -0.01045 0.00000 -0.01271 -0.01292 2.61609 R9 2.08696 -0.00049 0.00000 0.00888 0.00954 2.09650 R10 3.47222 0.00991 0.00000 -0.08409 -0.08412 3.38810 R11 4.20972 0.00219 0.00000 -0.01334 -0.01380 4.19592 R12 2.10335 0.00021 0.00000 0.00377 0.00377 2.10712 R13 2.08372 0.00035 0.00000 -0.00085 -0.00085 2.08287 R14 4.40974 0.00332 0.00000 -0.02736 -0.02779 4.38195 R15 2.11638 -0.00397 0.00000 -0.00175 -0.00134 2.11504 R16 2.09019 0.00156 0.00000 0.00478 0.00478 2.09497 R17 2.60811 -0.00830 0.00000 0.01807 0.01777 2.62587 R18 2.06421 0.00013 0.00000 0.00012 0.00012 2.06433 R19 2.07631 -0.00210 0.00000 -0.00135 -0.00059 2.07572 A1 2.18961 0.00008 0.00000 -0.01097 -0.01137 2.17823 A2 2.06630 0.00005 0.00000 -0.00518 -0.00514 2.06115 A3 2.02670 -0.00006 0.00000 0.01704 0.01707 2.04377 A4 2.10372 -0.00028 0.00000 0.00359 0.00357 2.10728 A5 1.51781 0.00130 0.00000 0.02006 0.02106 1.53886 A6 2.16566 -0.00036 0.00000 -0.00956 -0.01032 2.15534 A7 1.91842 0.00122 0.00000 0.04368 0.04225 1.96067 A8 2.11320 -0.00167 0.00000 -0.04485 -0.04484 2.06836 A9 2.00789 0.00069 0.00000 0.00396 0.00463 2.01252 A10 1.90230 -0.00184 0.00000 -0.04349 -0.04333 1.85897 A11 1.20883 -0.00036 0.00000 0.03136 0.03065 1.23948 A12 0.93766 0.00043 0.00000 0.00970 0.01215 0.94981 A13 2.06238 -0.00048 0.00000 -0.01821 -0.01849 2.04389 A14 1.94519 -0.00022 0.00000 -0.02010 -0.01943 1.92577 A15 2.42758 -0.00098 0.00000 -0.00434 -0.00541 2.42217 A16 2.05554 0.00008 0.00000 0.00181 0.00152 2.05706 A17 1.60519 -0.00176 0.00000 0.00059 0.00099 1.60618 A18 1.94443 0.00202 0.00000 -0.01285 -0.01318 1.93125 A19 1.59502 0.00148 0.00000 0.04223 0.04182 1.63684 A20 1.19760 0.00259 0.00000 0.05613 0.05616 1.25376 A21 2.18006 -0.00199 0.00000 -0.00862 -0.00981 2.17024 A22 2.02912 0.00244 0.00000 0.02589 0.02616 2.05528 A23 2.07400 -0.00044 0.00000 -0.01711 -0.01678 2.05722 A24 1.71164 0.00087 0.00000 0.01126 0.01173 1.72337 A25 1.98554 -0.00150 0.00000 0.00199 0.00132 1.98686 A26 1.50412 -0.00151 0.00000 0.00943 0.00992 1.51404 A27 1.34425 0.00090 0.00000 0.02360 0.02410 1.36835 A28 2.44911 -0.00166 0.00000 0.01142 0.01008 2.45919 A29 1.95346 0.00145 0.00000 -0.00686 -0.00778 1.94567 A30 2.01687 0.00067 0.00000 -0.01675 -0.01646 2.00041 A31 2.07402 0.00010 0.00000 -0.00868 -0.00893 2.06509 A32 1.81630 0.00174 0.00000 0.02289 0.02200 1.83830 A33 1.92515 -0.00413 0.00000 -0.08425 -0.08489 1.84026 A34 2.15221 -0.00022 0.00000 -0.00800 -0.00888 2.14333 A35 2.08721 0.00236 0.00000 0.00812 0.00754 2.09475 A36 2.03379 -0.00192 0.00000 -0.00390 -0.00274 2.03104 D1 3.08687 -0.00135 0.00000 -0.02734 -0.02753 3.05934 D2 0.91095 -0.00011 0.00000 0.01207 0.01121 0.92216 D3 -0.17728 -0.00083 0.00000 -0.04780 -0.04738 -0.22467 D4 0.85289 0.00038 0.00000 -0.01127 -0.01014 0.84275 D5 -0.09300 0.00088 0.00000 0.00230 0.00225 -0.09075 D6 -2.26892 0.00212 0.00000 0.04172 0.04099 -2.22793 D7 2.92603 0.00140 0.00000 -0.01815 -0.01760 2.90843 D8 -2.32698 0.00261 0.00000 0.01838 0.01964 -2.30734 D9 -0.09530 0.00069 0.00000 -0.01681 -0.01608 -0.11138 D10 3.04117 0.00337 0.00000 0.02069 0.02190 3.06308 D11 3.08380 -0.00149 0.00000 -0.04544 -0.04517 3.03863 D12 -0.06292 0.00119 0.00000 -0.00794 -0.00718 -0.07010 D13 -0.97261 0.00059 0.00000 0.04123 0.04069 -0.93193 D14 1.36854 -0.00129 0.00000 -0.01129 -0.01089 1.35765 D15 -3.14029 0.00062 0.00000 0.03846 0.03762 -3.10266 D16 -0.79913 -0.00126 0.00000 -0.01406 -0.01395 -0.81308 D17 1.26712 -0.00036 0.00000 0.00840 0.00882 1.27594 D18 -2.67492 -0.00224 0.00000 -0.04412 -0.04275 -2.71767 D19 3.10060 0.00432 0.00000 0.01408 0.01421 3.11480 D20 -0.03576 0.00158 0.00000 -0.02442 -0.02394 -0.05969 D21 -1.12756 -0.00053 0.00000 0.01935 0.01961 -1.10794 D22 2.01928 -0.00328 0.00000 -0.01915 -0.01853 2.00075 D23 -0.86749 -0.00254 0.00000 -0.02985 -0.02961 -0.89709 D24 2.27935 -0.00529 0.00000 -0.06835 -0.06775 2.21160 D25 0.68185 0.00122 0.00000 0.06026 0.06016 0.74201 D26 -2.45450 -0.00153 0.00000 0.02176 0.02202 -2.43248 D27 -1.51307 0.00267 0.00000 0.06522 0.06474 -1.44833 D28 0.69451 0.00260 0.00000 0.06313 0.06236 0.75688 D29 2.66375 0.00194 0.00000 0.04857 0.04877 2.71252 D30 -1.41185 0.00187 0.00000 0.04648 0.04639 -1.36546 D31 0.17275 -0.00143 0.00000 -0.05638 -0.05688 0.11587 D32 -2.03247 0.00293 0.00000 0.04809 0.04810 -1.98437 D33 1.26579 0.00140 0.00000 0.07785 0.07739 1.34317 D34 0.33826 -0.00167 0.00000 -0.08659 -0.08708 0.25118 D35 -1.86696 0.00269 0.00000 0.01788 0.01789 -1.84906 D36 1.43130 0.00116 0.00000 0.04764 0.04718 1.47849 D37 -1.71147 0.00214 0.00000 -0.09138 -0.09159 -1.80306 D38 2.36650 0.00650 0.00000 0.01309 0.01338 2.37988 D39 -0.61843 0.00497 0.00000 0.04284 0.04267 -0.57576 D40 2.17419 -0.00139 0.00000 -0.04586 -0.04648 2.12771 D41 -0.03103 0.00297 0.00000 0.05861 0.05849 0.02746 D42 -3.01595 0.00144 0.00000 0.08836 0.08778 -2.92817 Item Value Threshold Converged? Maximum Force 0.010448 0.000450 NO RMS Force 0.002913 0.000300 NO Maximum Displacement 0.222690 0.001800 NO RMS Displacement 0.053394 0.001200 NO Predicted change in Energy=-4.386804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183320 0.909561 -0.512438 2 6 0 1.466060 0.566173 -0.814257 3 6 0 0.569053 3.325134 -0.203747 4 6 0 -0.261674 2.220368 -0.280464 5 1 0 -0.570255 0.104022 -0.451207 6 1 0 -1.341007 2.375134 -0.119382 7 1 0 0.085945 4.310586 -0.041567 8 1 0 1.757267 -0.487006 -0.907420 9 6 0 1.685015 3.169999 1.190911 10 1 0 2.407054 3.961530 0.867166 11 1 0 1.009566 3.538587 1.988989 12 6 0 2.238678 1.903009 1.328936 13 1 0 2.016571 1.249080 2.175326 14 1 0 2.234239 1.292203 -1.104596 15 1 0 1.394062 3.409502 -0.949105 16 1 0 3.059134 1.587092 0.670462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361775 0.000000 3 C 2.465578 2.964660 0.000000 4 C 1.403584 2.450788 1.384378 0.000000 5 H 1.104771 2.119426 3.425613 2.145530 0.000000 6 H 2.150807 3.410985 2.134936 1.102207 2.421181 7 H 3.434847 4.064775 1.109419 2.132351 4.277100 8 H 2.140962 1.096661 4.054555 3.434978 2.444341 9 C 3.204070 3.293714 1.792905 2.618462 4.145240 10 H 4.020300 3.903986 2.220383 3.386858 5.048054 11 H 3.721774 4.111183 2.246710 2.916191 4.499626 12 C 2.932932 2.641466 2.675668 2.990425 3.780921 13 H 3.271110 3.115611 3.473513 3.487794 3.860246 14 H 2.168717 1.096137 2.777981 2.787519 3.115105 15 H 2.811810 2.847435 1.115041 2.145363 3.877195 16 H 3.182547 2.405110 3.159989 3.511846 4.078002 6 7 8 9 10 6 H 0.000000 7 H 2.405873 0.000000 8 H 4.290938 5.153630 0.000000 9 C 3.391975 2.318828 4.216859 0.000000 10 H 4.187827 2.516978 4.833307 1.119229 0.000000 11 H 3.365122 2.360554 5.015341 1.108610 1.841288 12 C 3.890331 3.508413 3.308355 1.389553 2.116387 13 H 4.219836 4.244378 3.547472 2.183788 3.036634 14 H 3.863388 3.854326 1.852557 3.016143 3.323104 15 H 3.039566 1.829412 3.913621 2.172944 2.151681 16 H 4.539395 4.094417 2.913152 2.159783 2.470194 11 12 13 14 15 11 H 0.000000 12 C 2.149768 0.000000 13 H 2.508112 1.092397 0.000000 14 H 4.014515 2.509020 3.287419 0.000000 15 H 2.965957 2.858735 3.849287 2.283206 0.000000 16 H 3.122111 1.098425 1.861666 1.979456 2.952396 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 -1.509000 -0.200559 -0.321101 2 6 0 -1.492963 0.911299 0.464995 3 6 0 0.613580 -1.174768 0.469246 4 6 0 -0.547287 -1.222197 -0.283509 5 1 0 -2.340788 -0.318551 -1.038544 6 1 0 -0.713792 -2.107573 -0.918525 7 1 0 1.278344 -2.062084 0.429640 8 1 0 -2.236255 1.705813 0.327408 9 6 0 1.666046 0.163762 -0.092147 10 1 0 2.328992 0.193422 0.809128 11 1 0 2.157645 -0.353035 -0.940833 12 6 0 0.982614 1.346461 -0.347100 13 1 0 0.889486 1.772030 -1.348872 14 1 0 -0.844539 1.022937 1.341693 15 1 0 0.543806 -0.781796 1.510409 16 1 0 0.659152 1.984848 0.486191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7451049 3.3403725 2.2973645 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 141.0553961045 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=883512. SCF Done: E(RAM1) = 0.134611324722 A.U. after 14 cycles Convg = 0.3493D-08 -V/T = 1.0063 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 0.002601537 -0.001745007 -0.008028811 2 6 -0.002099060 0.006719983 0.010726213 3 6 0.013901541 0.007339509 -0.007340294 4 6 -0.012322728 -0.005226403 -0.003994895 5 1 -0.000651098 0.000140810 0.003272463 6 1 -0.000147634 -0.002277035 0.005394674 7 1 -0.000772975 -0.000587390 0.001936007 8 1 0.001060147 0.000010088 0.001773157 9 6 0.003662442 0.000998862 0.007571879 10 1 -0.003406576 -0.001344917 -0.001580499 11 1 0.000641738 -0.002415594 0.003029887 12 6 0.004175178 0.002765602 -0.010981388 13 1 -0.007587169 -0.003754284 -0.004835472 14 1 -0.001424613 0.000519277 -0.001489444 15 1 -0.001040643 -0.002609589 -0.002038399 16 1 0.003409912 0.001466087 0.006584923 ------------------------------------------------------------------- Cartesian Forces: Max 0.013901541 RMS 0.005014431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011277435 RMS 0.002270517 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12317 -0.01610 -0.00691 0.00629 0.00786 Eigenvalues --- 0.01027 0.01191 0.01357 0.01448 0.01919 Eigenvalues --- 0.02061 0.02259 0.02491 0.02584 0.02861 Eigenvalues --- 0.02945 0.03682 0.04693 0.05144 0.05155 Eigenvalues --- 0.05679 0.05951 0.06057 0.06677 0.07155 Eigenvalues --- 0.08469 0.10951 0.13325 0.24301 0.30620 Eigenvalues --- 0.31302 0.32115 0.33632 0.35484 0.36317 Eigenvalues --- 0.38179 0.38907 0.40189 0.40897 0.41932 Eigenvalues --- 0.44651 0.51308 Eigenvectors required to have negative eigenvalues: R10 D38 R17 D37 R5 1 -0.57415 -0.29928 0.24311 -0.23011 -0.21887 R14 D39 D19 R11 R1 1 -0.20845 -0.18553 -0.16824 -0.15435 0.14161 RFO step: Lambda0=3.710027907D-04 Lambda=-2.69340955D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.05277431 RMS(Int)= 0.00306605 Iteration 2 RMS(Cart)= 0.00348818 RMS(Int)= 0.00074151 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00074150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57338 -0.00304 0.00000 0.00502 0.00569 2.57907 R2 2.65239 -0.00163 0.00000 -0.01883 -0.01820 2.63419 R3 2.08771 0.00052 0.00000 0.00009 0.00009 2.08781 R4 2.07239 0.00012 0.00000 0.00094 0.00094 2.07333 R5 4.99165 -0.00663 0.00000 -0.22670 -0.22731 4.76433 R6 2.07140 -0.00026 0.00000 -0.00037 -0.00037 2.07103 R7 4.54500 0.00052 0.00000 0.00545 0.00621 4.55121 R8 2.61609 0.01128 0.00000 0.05188 0.05184 2.66794 R9 2.09650 -0.00011 0.00000 0.00340 0.00430 2.10080 R10 3.38810 0.00282 0.00000 -0.02004 -0.02049 3.36761 R11 4.19592 0.00004 0.00000 -0.01640 -0.01663 4.17929 R12 2.10712 0.00040 0.00000 -0.00046 -0.00046 2.10666 R13 2.08287 0.00061 0.00000 -0.00330 -0.00330 2.07957 R14 4.38195 0.00061 0.00000 -0.00584 -0.00656 4.37539 R15 2.11504 -0.00160 0.00000 -0.00510 -0.00475 2.11029 R16 2.09497 0.00099 0.00000 0.00411 0.00411 2.09908 R17 2.62587 -0.00460 0.00000 -0.00779 -0.00858 2.61729 R18 2.06433 0.00004 0.00000 0.00024 0.00024 2.06457 R19 2.07572 -0.00244 0.00000 0.00062 0.00123 2.07695 A1 2.17823 0.00011 0.00000 -0.01252 -0.01304 2.16520 A2 2.06115 0.00128 0.00000 0.03285 0.03291 2.09407 A3 2.04377 -0.00138 0.00000 -0.02013 -0.02002 2.02375 A4 2.10728 -0.00120 0.00000 -0.00583 -0.00543 2.10186 A5 1.53886 0.00242 0.00000 0.03261 0.03374 1.57261 A6 2.15534 0.00075 0.00000 -0.00171 -0.00297 2.15236 A7 1.96067 0.00252 0.00000 0.04917 0.04809 2.00876 A8 2.06836 -0.00209 0.00000 -0.04285 -0.04294 2.02542 A9 2.01252 0.00039 0.00000 0.00432 0.00485 2.01737 A10 1.85897 -0.00196 0.00000 -0.03435 -0.03474 1.82423 A11 1.23948 0.00023 0.00000 0.02808 0.02719 1.26667 A12 0.94981 0.00049 0.00000 0.00652 0.00890 0.95871 A13 2.04389 -0.00052 0.00000 -0.00989 -0.01014 2.03376 A14 1.92577 -0.00119 0.00000 -0.02923 -0.02858 1.89718 A15 2.42217 -0.00119 0.00000 -0.01192 -0.01369 2.40848 A16 2.05706 -0.00003 0.00000 -0.00894 -0.00900 2.04806 A17 1.60618 -0.00068 0.00000 -0.02091 -0.02108 1.58510 A18 1.93125 0.00122 0.00000 0.00894 0.00887 1.94012 A19 1.63684 0.00176 0.00000 0.04346 0.04305 1.67988 A20 1.25376 0.00234 0.00000 0.06841 0.06874 1.32250 A21 2.17024 -0.00309 0.00000 -0.02081 -0.02216 2.14808 A22 2.05528 -0.00010 0.00000 0.00121 0.00142 2.05669 A23 2.05722 0.00313 0.00000 0.01838 0.01869 2.07591 A24 1.72337 0.00124 0.00000 0.01951 0.02018 1.74355 A25 1.98686 -0.00112 0.00000 -0.01424 -0.01556 1.97131 A26 1.51404 -0.00061 0.00000 -0.02289 -0.02273 1.49130 A27 1.36835 0.00140 0.00000 0.03754 0.03825 1.40659 A28 2.45919 -0.00104 0.00000 -0.00681 -0.00878 2.45041 A29 1.94567 0.00111 0.00000 0.00012 -0.00035 1.94532 A30 2.00041 0.00029 0.00000 0.00697 0.00785 2.00826 A31 2.06509 -0.00069 0.00000 -0.01138 -0.01128 2.05381 A32 1.83830 0.00213 0.00000 0.03537 0.03420 1.87250 A33 1.84026 -0.00507 0.00000 -0.10755 -0.10751 1.73275 A34 2.14333 0.00045 0.00000 0.00137 0.00079 2.14413 A35 2.09475 0.00062 0.00000 -0.00262 -0.00351 2.09124 A36 2.03104 -0.00107 0.00000 -0.00191 -0.00055 2.03050 D1 3.05934 -0.00133 0.00000 -0.02515 -0.02506 3.03428 D2 0.92216 -0.00004 0.00000 0.00646 0.00576 0.92791 D3 -0.22467 -0.00187 0.00000 -0.05320 -0.05296 -0.27763 D4 0.84275 0.00013 0.00000 -0.01952 -0.01794 0.82481 D5 -0.09075 0.00062 0.00000 0.00385 0.00420 -0.08655 D6 -2.22793 0.00191 0.00000 0.03546 0.03502 -2.19292 D7 2.90843 0.00008 0.00000 -0.02420 -0.02370 2.88473 D8 -2.30734 0.00208 0.00000 0.00948 0.01132 -2.29602 D9 -0.11138 0.00029 0.00000 -0.00268 -0.00178 -0.11316 D10 3.06308 0.00269 0.00000 0.04182 0.04217 3.10524 D11 3.03863 -0.00166 0.00000 -0.03165 -0.03020 3.00843 D12 -0.07010 0.00074 0.00000 0.01285 0.01375 -0.05635 D13 -0.93193 -0.00045 0.00000 0.03895 0.03931 -0.89262 D14 1.35765 -0.00169 0.00000 -0.00310 -0.00246 1.35520 D15 -3.10266 0.00013 0.00000 0.03938 0.03931 -3.06335 D16 -0.81308 -0.00110 0.00000 -0.00268 -0.00246 -0.81554 D17 1.27594 -0.00079 0.00000 0.01408 0.01508 1.29102 D18 -2.71767 -0.00202 0.00000 -0.02797 -0.02669 -2.74436 D19 3.11480 0.00288 0.00000 0.02695 0.02668 3.14149 D20 -0.05969 0.00042 0.00000 -0.01790 -0.01803 -0.07772 D21 -1.10794 0.00008 0.00000 0.00545 0.00564 -1.10230 D22 2.00075 -0.00237 0.00000 -0.03939 -0.03907 1.96168 D23 -0.89709 -0.00158 0.00000 -0.05815 -0.05735 -0.95445 D24 2.21160 -0.00403 0.00000 -0.10299 -0.10207 2.10953 D25 0.74201 0.00150 0.00000 0.03588 0.03585 0.77786 D26 -2.43248 -0.00096 0.00000 -0.00896 -0.00886 -2.44135 D27 -1.44833 0.00283 0.00000 0.08596 0.08532 -1.36301 D28 0.75688 0.00224 0.00000 0.07776 0.07685 0.83373 D29 2.71252 0.00238 0.00000 0.08413 0.08423 2.79674 D30 -1.36546 0.00179 0.00000 0.07593 0.07577 -1.28970 D31 0.11587 -0.00232 0.00000 -0.07257 -0.07331 0.04256 D32 -1.98437 0.00243 0.00000 0.04257 0.04249 -1.94189 D33 1.34317 0.00249 0.00000 0.06351 0.06285 1.40602 D34 0.25118 -0.00263 0.00000 -0.11235 -0.11253 0.13865 D35 -1.84906 0.00211 0.00000 0.00279 0.00327 -1.84579 D36 1.47849 0.00217 0.00000 0.02373 0.02363 1.50212 D37 -1.80306 -0.00070 0.00000 -0.07078 -0.07110 -1.87417 D38 2.37988 0.00405 0.00000 0.04437 0.04470 2.42457 D39 -0.57576 0.00411 0.00000 0.06530 0.06506 -0.51070 D40 2.12771 -0.00205 0.00000 -0.06600 -0.06673 2.06098 D41 0.02746 0.00269 0.00000 0.04914 0.04908 0.07654 D42 -2.92817 0.00276 0.00000 0.07008 0.06944 -2.85874 Item Value Threshold Converged? Maximum Force 0.011277 0.000450 NO RMS Force 0.002271 0.000300 NO Maximum Displacement 0.250955 0.001800 NO RMS Displacement 0.054571 0.001200 NO Predicted change in Energy=-8.732516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177948 0.920856 -0.484778 2 6 0 1.473355 0.590639 -0.759574 3 6 0 0.597509 3.337990 -0.228173 4 6 0 -0.270575 2.226367 -0.290926 5 1 0 -0.584634 0.127729 -0.384546 6 1 0 -1.345143 2.378929 -0.109154 7 1 0 0.122496 4.330556 -0.069929 8 1 0 1.781541 -0.461486 -0.802123 9 6 0 1.668731 3.147451 1.183185 10 1 0 2.376920 3.970662 0.922711 11 1 0 0.972639 3.451483 1.993655 12 6 0 2.237746 1.887249 1.263009 13 1 0 1.976960 1.167560 2.042526 14 1 0 2.220861 1.316879 -1.098546 15 1 0 1.409492 3.397264 -0.989715 16 1 0 3.117182 1.644846 0.649983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364784 0.000000 3 C 2.466660 2.932138 0.000000 4 C 1.393955 2.436500 1.411813 0.000000 5 H 1.104821 2.142487 3.424572 2.124071 0.000000 6 H 2.141699 3.400729 2.169761 1.100460 2.392094 7 H 3.435291 4.035766 1.111694 2.151965 4.273496 8 H 2.140815 1.097158 4.020867 3.420096 2.473930 9 C 3.156305 3.217107 1.782064 2.604286 4.080950 10 H 4.014700 3.882148 2.211585 3.394806 5.024724 11 H 3.630184 4.001927 2.256130 2.875030 4.373589 12 C 2.869048 2.521177 2.649273 2.970082 3.711627 13 H 3.112004 2.904862 3.430703 3.408443 3.678817 14 H 2.169570 1.095943 2.734540 2.772484 3.129644 15 H 2.811451 2.816769 1.114799 2.163777 3.877193 16 H 3.232791 2.408396 3.160165 3.563758 4.132231 6 7 8 9 10 6 H 0.000000 7 H 2.442202 0.000000 8 H 4.280691 5.123690 0.000000 9 C 3.368115 2.315356 4.120510 0.000000 10 H 4.177572 2.489434 4.793065 1.116716 0.000000 11 H 3.308215 2.398726 4.876682 1.110783 1.840780 12 C 3.868032 3.495819 3.160609 1.385012 2.115605 13 H 4.139264 4.231553 3.283902 2.180238 3.044887 14 H 3.850094 3.813585 1.855654 2.976934 3.339520 15 H 3.066008 1.836681 3.881181 2.202523 2.218575 16 H 4.585576 4.086496 2.886033 2.154097 2.455970 11 12 13 14 15 11 H 0.000000 12 C 2.140366 0.000000 13 H 2.495466 1.092524 0.000000 14 H 3.959330 2.429516 3.154063 0.000000 15 H 3.015672 2.835651 3.806322 2.235657 0.000000 16 H 3.109414 1.099076 1.862011 1.992061 2.945468 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 -1.492190 -0.218471 -0.309328 2 6 0 -1.440429 0.904693 0.464274 3 6 0 0.643628 -1.157691 0.491022 4 6 0 -0.544854 -1.240153 -0.266558 5 1 0 -2.311931 -0.349414 -1.038374 6 1 0 -0.705640 -2.117400 -0.911226 7 1 0 1.322884 -2.036597 0.446313 8 1 0 -2.161144 1.717836 0.312208 9 6 0 1.634454 0.180397 -0.144224 10 1 0 2.371676 0.207485 0.694122 11 1 0 2.061468 -0.309237 -1.045199 12 6 0 0.911721 1.347512 -0.327961 13 1 0 0.690479 1.758245 -1.315867 14 1 0 -0.806087 0.994578 1.353444 15 1 0 0.561702 -0.764897 1.531107 16 1 0 0.702618 2.001681 0.530122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7406996 3.4696581 2.3590114 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 141.6118881494 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=883512. SCF Done: E(RAM1) = 0.127333706622 A.U. after 14 cycles Convg = 0.2728D-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 -0.006524962 0.003539417 -0.005520896 2 6 0.006161631 0.006413327 0.016358854 3 6 0.006281095 -0.007313768 0.003778601 4 6 0.000731274 0.008397367 -0.002351486 5 1 0.001912550 -0.002170400 0.001590539 6 1 0.000478458 0.000708281 0.003868509 7 1 -0.000064432 -0.002477559 0.000632495 8 1 0.001502852 0.000639086 0.002084920 9 6 -0.012881486 0.015717687 -0.004687671 10 1 -0.000988897 -0.000154803 -0.000152495 11 1 0.000856397 -0.001910779 0.001746692 12 6 0.007952359 -0.018156945 -0.015636476 13 1 -0.005136407 -0.002478880 -0.003716148 14 1 -0.001792374 0.000055073 -0.004015853 15 1 -0.002302898 -0.002082973 -0.001162602 16 1 0.003814840 0.001275869 0.007183018 ------------------------------------------------------------------- Cartesian Forces: Max 0.018156945 RMS 0.006260859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013485248 RMS 0.002647569 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12926 -0.01404 -0.00332 0.00637 0.00800 Eigenvalues --- 0.01026 0.01320 0.01356 0.01457 0.01913 Eigenvalues --- 0.02061 0.02252 0.02427 0.02591 0.02830 Eigenvalues --- 0.02991 0.03740 0.04757 0.05155 0.05369 Eigenvalues --- 0.05700 0.05974 0.06211 0.06712 0.07280 Eigenvalues --- 0.08495 0.10976 0.13326 0.24752 0.30564 Eigenvalues --- 0.31394 0.32102 0.33722 0.35411 0.36768 Eigenvalues --- 0.38203 0.38914 0.40184 0.40887 0.42349 Eigenvalues --- 0.44714 0.51294 Eigenvectors required to have negative eigenvalues: R10 R5 D38 D37 R17 1 -0.55906 -0.33888 -0.26425 -0.25541 0.24392 R14 R11 D19 R1 D39 1 -0.20233 -0.15645 -0.14646 0.14552 -0.14378 RFO step: Lambda0=1.116340330D-03 Lambda=-2.64789144D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.04694720 RMS(Int)= 0.00256754 Iteration 2 RMS(Cart)= 0.00289682 RMS(Int)= 0.00062679 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00062678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57907 0.00380 0.00000 0.00279 0.00280 2.58187 R2 2.63419 0.00068 0.00000 0.00560 0.00595 2.64014 R3 2.08781 0.00038 0.00000 -0.00122 -0.00122 2.08659 R4 2.07333 -0.00027 0.00000 0.00013 0.00013 2.07346 R5 4.76433 -0.01349 0.00000 -0.22529 -0.22431 4.54003 R6 2.07103 0.00006 0.00000 -0.00072 -0.00072 2.07031 R7 4.55121 -0.00050 0.00000 -0.00264 -0.00369 4.54752 R8 2.66794 -0.00706 0.00000 -0.02754 -0.02722 2.64072 R9 2.10080 -0.00058 0.00000 -0.00025 0.00017 2.10096 R10 3.36761 -0.00422 0.00000 0.06106 0.06080 3.42841 R11 4.17929 -0.00077 0.00000 0.01575 0.01588 4.19517 R12 2.10666 -0.00099 0.00000 -0.00302 -0.00302 2.10364 R13 2.07957 0.00027 0.00000 -0.00046 -0.00046 2.07910 R14 4.37539 -0.00229 0.00000 0.02506 0.02457 4.39996 R15 2.11029 0.00025 0.00000 -0.01046 -0.01054 2.09975 R16 2.09908 0.00021 0.00000 -0.00071 -0.00071 2.09837 R17 2.61729 0.01252 0.00000 0.01595 0.01552 2.63282 R18 2.06457 0.00021 0.00000 0.00077 0.00077 2.06534 R19 2.07695 -0.00150 0.00000 -0.00284 -0.00213 2.07483 A1 2.16520 -0.00037 0.00000 -0.01519 -0.01552 2.14968 A2 2.09407 -0.00248 0.00000 -0.03602 -0.03614 2.05793 A3 2.02375 0.00284 0.00000 0.05061 0.05051 2.07426 A4 2.10186 0.00082 0.00000 -0.00599 -0.00527 2.09659 A5 1.57261 0.00149 0.00000 0.04344 0.04467 1.61728 A6 2.15236 -0.00104 0.00000 -0.00215 -0.00383 2.14854 A7 2.00876 0.00198 0.00000 0.06044 0.05990 2.06865 A8 2.02542 -0.00270 0.00000 -0.06222 -0.06251 1.96292 A9 2.01737 -0.00005 0.00000 0.00487 0.00556 2.02293 A10 1.82423 -0.00272 0.00000 -0.07212 -0.07234 1.75189 A11 1.26667 0.00210 0.00000 0.03283 0.03232 1.29898 A12 0.95871 0.00192 0.00000 0.03786 0.03969 0.99840 A13 2.03376 -0.00177 0.00000 -0.00322 -0.00399 2.02977 A14 1.89718 0.00019 0.00000 -0.01989 -0.01935 1.87784 A15 2.40848 0.00059 0.00000 -0.01673 -0.01719 2.39129 A16 2.04806 0.00000 0.00000 0.01390 0.01398 2.06204 A17 1.58510 0.00048 0.00000 -0.02446 -0.02492 1.56017 A18 1.94012 0.00014 0.00000 0.01144 0.01135 1.95147 A19 1.67988 0.00107 0.00000 0.01090 0.01067 1.69055 A20 1.32250 0.00168 0.00000 0.02520 0.02533 1.34783 A21 2.14808 -0.00027 0.00000 -0.03084 -0.03082 2.11726 A22 2.05669 0.00139 0.00000 0.02112 0.02062 2.07732 A23 2.07591 -0.00119 0.00000 0.00693 0.00661 2.08252 A24 1.74355 -0.00025 0.00000 -0.00425 -0.00428 1.73927 A25 1.97131 -0.00017 0.00000 -0.01423 -0.01466 1.95665 A26 1.49130 0.00097 0.00000 -0.02564 -0.02582 1.46548 A27 1.40659 0.00041 0.00000 0.00847 0.00873 1.41532 A28 2.45041 -0.00005 0.00000 -0.01272 -0.01324 2.43717 A29 1.94532 0.00034 0.00000 0.01793 0.01736 1.96268 A30 2.00826 -0.00107 0.00000 0.01208 0.01217 2.02043 A31 2.05381 -0.00004 0.00000 -0.00100 -0.00106 2.05275 A32 1.87250 -0.00154 0.00000 0.00917 0.00801 1.88051 A33 1.73275 -0.00239 0.00000 -0.07136 -0.07209 1.66066 A34 2.14413 -0.00005 0.00000 -0.01606 -0.01705 2.12707 A35 2.09124 -0.00003 0.00000 0.01680 0.01581 2.10706 A36 2.03050 -0.00015 0.00000 -0.00472 -0.00307 2.02742 D1 3.03428 -0.00053 0.00000 -0.02770 -0.02709 3.00719 D2 0.92791 0.00144 0.00000 0.02006 0.01999 0.94790 D3 -0.27763 -0.00243 0.00000 -0.05115 -0.05051 -0.32813 D4 0.82481 0.00069 0.00000 0.02453 0.02635 0.85116 D5 -0.08655 0.00055 0.00000 0.00795 0.00792 -0.07863 D6 -2.19292 0.00251 0.00000 0.05572 0.05499 -2.13792 D7 2.88473 -0.00136 0.00000 -0.01550 -0.01550 2.86923 D8 -2.29602 0.00176 0.00000 0.06019 0.06136 -2.23466 D9 -0.11316 0.00031 0.00000 0.01781 0.01908 -0.09408 D10 3.10524 0.00155 0.00000 0.06022 0.06139 -3.11655 D11 3.00843 -0.00078 0.00000 -0.01744 -0.01719 2.99125 D12 -0.05635 0.00046 0.00000 0.02497 0.02513 -0.03122 D13 -0.89262 0.00245 0.00000 0.01075 0.01077 -0.88184 D14 1.35520 0.00041 0.00000 -0.04126 -0.04076 1.31444 D15 -3.06335 0.00152 0.00000 0.01287 0.01277 -3.05059 D16 -0.81554 -0.00052 0.00000 -0.03914 -0.03877 -0.85431 D17 1.29102 0.00031 0.00000 -0.01535 -0.01418 1.27683 D18 -2.74436 -0.00173 0.00000 -0.06736 -0.06572 -2.81007 D19 3.14149 -0.00038 0.00000 0.04380 0.04327 -3.09843 D20 -0.07772 -0.00153 0.00000 0.00151 0.00141 -0.07631 D21 -1.10230 0.00013 0.00000 0.00367 0.00363 -1.09867 D22 1.96168 -0.00102 0.00000 -0.03861 -0.03823 1.92345 D23 -0.95445 -0.00161 0.00000 -0.03518 -0.03480 -0.98925 D24 2.10953 -0.00276 0.00000 -0.07747 -0.07666 2.03287 D25 0.77786 0.00158 0.00000 0.01148 0.01132 0.78918 D26 -2.44135 0.00043 0.00000 -0.03081 -0.03054 -2.47189 D27 -1.36301 0.00318 0.00000 0.06057 0.06066 -1.30235 D28 0.83373 0.00288 0.00000 0.04918 0.04924 0.88297 D29 2.79674 0.00262 0.00000 0.04680 0.04690 2.84364 D30 -1.28970 0.00232 0.00000 0.03541 0.03547 -1.25422 D31 0.04256 -0.00148 0.00000 -0.02786 -0.02816 0.01440 D32 -1.94189 0.00306 0.00000 0.07030 0.07037 -1.87151 D33 1.40602 0.00444 0.00000 0.09417 0.09459 1.50061 D34 0.13865 -0.00262 0.00000 -0.04700 -0.04732 0.09133 D35 -1.84579 0.00191 0.00000 0.05117 0.05121 -1.79458 D36 1.50212 0.00329 0.00000 0.07503 0.07543 1.57754 D37 -1.87417 -0.00275 0.00000 -0.00301 -0.00333 -1.87750 D38 2.42457 0.00179 0.00000 0.09516 0.09520 2.51977 D39 -0.51070 0.00316 0.00000 0.11902 0.11942 -0.39128 D40 2.06098 -0.00197 0.00000 -0.04545 -0.04594 2.01505 D41 0.07654 0.00256 0.00000 0.05271 0.05259 0.12914 D42 -2.85874 0.00394 0.00000 0.07658 0.07681 -2.78192 Item Value Threshold Converged? Maximum Force 0.013485 0.000450 NO RMS Force 0.002648 0.000300 NO Maximum Displacement 0.191724 0.001800 NO RMS Displacement 0.049005 0.001200 NO Predicted change in Energy=-9.234072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.171132 0.944945 -0.464903 2 6 0 1.479963 0.640152 -0.711364 3 6 0 0.591320 3.336167 -0.266724 4 6 0 -0.290935 2.252968 -0.299167 5 1 0 -0.539786 0.109153 -0.341392 6 1 0 -1.356138 2.418947 -0.079468 7 1 0 0.137939 4.335525 -0.088429 8 1 0 1.811910 -0.405654 -0.708063 9 6 0 1.670584 3.121306 1.175663 10 1 0 2.361722 3.953517 0.921928 11 1 0 0.958385 3.392745 1.983192 12 6 0 2.241951 1.851351 1.218474 13 1 0 1.919413 1.097479 1.941070 14 1 0 2.203495 1.370785 -1.089432 15 1 0 1.398790 3.378859 -1.031830 16 1 0 3.173283 1.636729 0.678052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366265 0.000000 3 C 2.435934 2.873306 0.000000 4 C 1.397103 2.430465 1.397407 0.000000 5 H 1.104178 2.120902 3.420321 2.158623 0.000000 6 H 2.157266 3.406886 2.160775 1.100215 2.463775 7 H 3.411578 3.980560 1.111782 2.136677 4.287834 8 H 2.139018 1.097229 3.960536 3.414298 2.435149 9 C 3.110685 3.123032 1.814237 2.603208 4.032401 10 H 3.971585 3.797832 2.219986 3.379280 4.979343 11 H 3.550304 3.887086 2.280364 2.840608 4.293039 12 C 2.818443 2.402478 2.671156 2.979940 3.634074 13 H 2.977996 2.727210 3.413197 3.352530 3.497725 14 H 2.168380 1.095562 2.671831 2.761331 3.110766 15 H 2.784328 2.758586 1.113201 2.158610 3.863386 16 H 3.286004 2.406445 3.232217 3.651783 4.142419 6 7 8 9 10 6 H 0.000000 7 H 2.430147 0.000000 8 H 4.290692 5.066054 0.000000 9 C 3.351075 2.328359 4.000981 0.000000 10 H 4.144898 2.472238 4.686314 1.111138 0.000000 11 H 3.249594 2.419416 4.732779 1.110409 1.846645 12 C 3.866919 3.507988 2.998425 1.393226 2.126355 13 H 4.069162 4.216332 3.047765 2.177990 3.064513 14 H 3.845732 3.749428 1.858633 2.911868 3.277363 15 H 3.068884 1.842542 3.820737 2.239024 2.252696 16 H 4.658471 4.133316 2.818862 2.170182 2.466903 11 12 13 14 15 11 H 0.000000 12 C 2.146679 0.000000 13 H 2.488693 1.092932 0.000000 14 H 3.883251 2.357722 3.056034 0.000000 15 H 3.047048 2.847466 3.783368 2.164077 0.000000 16 H 3.113318 1.097951 1.859623 2.033523 3.017870 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 -1.475572 -0.193128 -0.300246 2 6 0 -1.347177 0.927726 0.470391 3 6 0 0.601731 -1.183400 0.498467 4 6 0 -0.568250 -1.254836 -0.262314 5 1 0 -2.310516 -0.231424 -1.021779 6 1 0 -0.724833 -2.114887 -0.930346 7 1 0 1.284829 -2.058263 0.434816 8 1 0 -2.014328 1.784312 0.312023 9 6 0 1.611859 0.165056 -0.174412 10 1 0 2.367300 0.154874 0.640348 11 1 0 1.980811 -0.323173 -1.100973 12 6 0 0.885501 1.345969 -0.311991 13 1 0 0.577499 1.723396 -1.290349 14 1 0 -0.722879 0.967146 1.369811 15 1 0 0.529431 -0.789814 1.537255 16 1 0 0.784128 2.043514 0.529823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6659935 3.6325960 2.4154360 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 142.1303351599 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=883512. SCF Done: E(RAM1) = 0.120298030103 A.U. after 14 cycles Convg = 0.3685D-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 -0.013346806 0.006242583 -0.003645206 2 6 0.013618496 0.007881821 0.018313685 3 6 0.013646003 0.008661218 0.008223770 4 6 -0.004925282 -0.014018361 -0.001970003 5 1 -0.001802477 0.001567332 0.001627221 6 1 0.000374127 -0.000759422 0.002255540 7 1 0.000922865 -0.001557669 -0.000511599 8 1 0.001917349 0.000895793 0.001651941 9 6 -0.010839943 0.008279844 -0.008437783 10 1 0.000952749 0.001018094 0.001258746 11 1 0.001308738 -0.001708829 0.000233121 12 6 0.000490132 -0.015179237 -0.016660062 13 1 -0.002976645 -0.001608731 -0.002165334 14 1 -0.001094674 -0.000589138 -0.006529826 15 1 -0.001689844 -0.001366561 -0.000024935 16 1 0.003445211 0.002241264 0.006380723 ------------------------------------------------------------------- Cartesian Forces: Max 0.018313685 RMS 0.006904289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013712718 RMS 0.002923347 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12638 -0.00740 -0.00126 0.00684 0.00803 Eigenvalues --- 0.01036 0.01323 0.01365 0.01467 0.01899 Eigenvalues --- 0.02066 0.02278 0.02454 0.02545 0.02825 Eigenvalues --- 0.03111 0.03824 0.04786 0.05155 0.05383 Eigenvalues --- 0.05614 0.06065 0.06405 0.06807 0.07365 Eigenvalues --- 0.08536 0.10949 0.13368 0.24714 0.30638 Eigenvalues --- 0.31411 0.32306 0.33924 0.35128 0.37459 Eigenvalues --- 0.38358 0.38917 0.40187 0.40883 0.42841 Eigenvalues --- 0.44746 0.51351 Eigenvectors required to have negative eigenvalues: R10 R5 D37 R17 D38 1 -0.53599 -0.42781 -0.25841 0.24710 -0.22988 R14 R11 R1 D19 D20 1 -0.19213 -0.15159 0.14452 -0.13007 -0.12094 RFO step: Lambda0=3.035827801D-03 Lambda=-1.73899293D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.04667093 RMS(Int)= 0.00191615 Iteration 2 RMS(Cart)= 0.00186478 RMS(Int)= 0.00068814 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00068813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58187 0.01144 0.00000 -0.00395 -0.00410 2.57777 R2 2.64014 -0.00807 0.00000 0.00028 0.00047 2.64061 R3 2.08659 0.00016 0.00000 -0.00262 -0.00262 2.08397 R4 2.07346 -0.00027 0.00000 0.00047 0.00047 2.07394 R5 4.54003 -0.01371 0.00000 -0.17851 -0.17782 4.36221 R6 2.07031 0.00114 0.00000 0.00245 0.00245 2.07276 R7 4.54752 -0.00071 0.00000 -0.02140 -0.02188 4.52564 R8 2.64072 0.01027 0.00000 0.02510 0.02539 2.66610 R9 2.10096 -0.00052 0.00000 -0.00772 -0.00749 2.09347 R10 3.42841 -0.00678 0.00000 0.08461 0.08388 3.51229 R11 4.19517 -0.00108 0.00000 0.05177 0.05195 4.24712 R12 2.10364 -0.00126 0.00000 -0.00766 -0.00766 2.09598 R13 2.07910 -0.00003 0.00000 -0.00143 -0.00143 2.07767 R14 4.39996 -0.00217 0.00000 0.04094 0.04088 4.44084 R15 2.09975 0.00219 0.00000 -0.00898 -0.00932 2.09043 R16 2.09837 -0.00109 0.00000 -0.00346 -0.00346 2.09491 R17 2.63282 0.00693 0.00000 -0.02527 -0.02554 2.60728 R18 2.06534 0.00056 0.00000 0.00263 0.00263 2.06797 R19 2.07483 -0.00066 0.00000 0.00087 0.00150 2.07633 A1 2.14968 -0.00116 0.00000 -0.02382 -0.02375 2.12593 A2 2.05793 0.00330 0.00000 0.08455 0.08417 2.14210 A3 2.07426 -0.00219 0.00000 -0.06206 -0.06206 2.01220 A4 2.09659 0.00052 0.00000 -0.00024 0.00001 2.09660 A5 1.61728 0.00113 0.00000 0.02301 0.02325 1.64053 A6 2.14854 -0.00015 0.00000 -0.00332 -0.00493 2.14360 A7 2.06865 0.00155 0.00000 0.03828 0.03722 2.10587 A8 1.96292 -0.00234 0.00000 -0.04981 -0.04960 1.91332 A9 2.02293 -0.00080 0.00000 -0.00242 -0.00164 2.02129 A10 1.75189 -0.00200 0.00000 -0.06948 -0.06995 1.68193 A11 1.29898 0.00329 0.00000 0.05575 0.05550 1.35448 A12 0.99840 0.00249 0.00000 0.07166 0.07307 1.07146 A13 2.02977 -0.00008 0.00000 0.01460 0.01355 2.04332 A14 1.87784 -0.00182 0.00000 -0.03113 -0.03037 1.84747 A15 2.39129 -0.00099 0.00000 -0.04076 -0.04001 2.35128 A16 2.06204 0.00014 0.00000 0.00313 0.00291 2.06495 A17 1.56017 0.00098 0.00000 -0.00425 -0.00438 1.55579 A18 1.95147 -0.00095 0.00000 0.01340 0.01338 1.96485 A19 1.69055 0.00059 0.00000 0.00671 0.00611 1.69666 A20 1.34783 0.00097 0.00000 0.00979 0.00951 1.35734 A21 2.11726 0.00032 0.00000 -0.00658 -0.00603 2.11123 A22 2.07732 -0.00065 0.00000 0.01833 0.01769 2.09501 A23 2.08252 0.00022 0.00000 -0.01455 -0.01474 2.06778 A24 1.73927 -0.00072 0.00000 -0.02145 -0.02143 1.71784 A25 1.95665 0.00075 0.00000 -0.01979 -0.02023 1.93642 A26 1.46548 0.00094 0.00000 0.00069 0.00079 1.46627 A27 1.41532 0.00030 0.00000 -0.01963 -0.01952 1.39581 A28 2.43717 0.00070 0.00000 -0.02579 -0.02631 2.41085 A29 1.96268 -0.00027 0.00000 0.01561 0.01484 1.97752 A30 2.02043 -0.00075 0.00000 0.01331 0.01326 2.03369 A31 2.05275 -0.00043 0.00000 0.00858 0.00804 2.06078 A32 1.88051 0.00012 0.00000 0.02770 0.02784 1.90835 A33 1.66066 -0.00325 0.00000 -0.08404 -0.08441 1.57625 A34 2.12707 0.00066 0.00000 0.00041 0.00046 2.12754 A35 2.10706 -0.00211 0.00000 -0.00171 -0.00324 2.10382 A36 2.02742 0.00092 0.00000 -0.00050 0.00089 2.02831 D1 3.00719 -0.00092 0.00000 -0.02070 -0.02104 2.98615 D2 0.94790 0.00097 0.00000 0.02404 0.02319 0.97109 D3 -0.32813 -0.00376 0.00000 -0.05888 -0.05901 -0.38715 D4 0.85116 0.00002 0.00000 0.04701 0.04862 0.89978 D5 -0.07863 0.00027 0.00000 0.00912 0.00966 -0.06897 D6 -2.13792 0.00216 0.00000 0.05385 0.05389 -2.08403 D7 2.86923 -0.00257 0.00000 -0.02907 -0.02831 2.84092 D8 -2.23466 0.00121 0.00000 0.07682 0.07932 -2.15534 D9 -0.09408 -0.00002 0.00000 0.01685 0.01750 -0.07658 D10 -3.11655 0.00096 0.00000 0.04510 0.04570 -3.07085 D11 2.99125 -0.00105 0.00000 -0.00877 -0.00667 2.98458 D12 -0.03122 -0.00007 0.00000 0.01947 0.02153 -0.00970 D13 -0.88184 0.00066 0.00000 -0.04205 -0.04200 -0.92384 D14 1.31444 -0.00007 0.00000 -0.07076 -0.07074 1.24369 D15 -3.05059 0.00027 0.00000 -0.03719 -0.03731 -3.08789 D16 -0.85431 -0.00046 0.00000 -0.06590 -0.06605 -0.92036 D17 1.27683 -0.00026 0.00000 -0.05976 -0.05834 1.21850 D18 -2.81007 -0.00099 0.00000 -0.08847 -0.08708 -2.89715 D19 -3.09843 -0.00082 0.00000 0.04791 0.04791 -3.05052 D20 -0.07631 -0.00186 0.00000 0.02178 0.02231 -0.05400 D21 -1.09867 0.00115 0.00000 0.01214 0.01251 -1.08616 D22 1.92345 0.00011 0.00000 -0.01399 -0.01309 1.91036 D23 -0.98925 -0.00027 0.00000 0.01279 0.01295 -0.97630 D24 2.03287 -0.00131 0.00000 -0.01334 -0.01265 2.02022 D25 0.78918 0.00074 0.00000 0.00131 0.00142 0.79059 D26 -2.47189 -0.00030 0.00000 -0.02482 -0.02419 -2.49608 D27 -1.30235 0.00203 0.00000 0.00003 -0.00006 -1.30241 D28 0.88297 0.00144 0.00000 -0.01281 -0.01278 0.87018 D29 2.84364 0.00223 0.00000 0.00425 0.00431 2.84796 D30 -1.25422 0.00165 0.00000 -0.00859 -0.00842 -1.26264 D31 0.01440 -0.00167 0.00000 0.01944 0.01945 0.03385 D32 -1.87151 0.00209 0.00000 0.10706 0.10735 -1.76417 D33 1.50061 0.00476 0.00000 0.11659 0.11693 1.61754 D34 0.09133 -0.00296 0.00000 0.03110 0.03033 0.12166 D35 -1.79458 0.00080 0.00000 0.11872 0.11823 -1.67635 D36 1.57754 0.00347 0.00000 0.12825 0.12781 1.70535 D37 -1.87750 -0.00431 0.00000 0.03640 0.03628 -1.84122 D38 2.51977 -0.00055 0.00000 0.12402 0.12417 2.64395 D39 -0.39128 0.00213 0.00000 0.13354 0.13375 -0.25753 D40 2.01505 -0.00235 0.00000 -0.01807 -0.01845 1.99660 D41 0.12914 0.00141 0.00000 0.06955 0.06945 0.19859 D42 -2.78192 0.00409 0.00000 0.07908 0.07903 -2.70289 Item Value Threshold Converged? Maximum Force 0.013713 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.199669 0.001800 NO RMS Displacement 0.046430 0.001200 NO Predicted change in Energy=-6.519757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.184827 0.936023 -0.447600 2 6 0 1.504411 0.679266 -0.678962 3 6 0 0.582180 3.342556 -0.297919 4 6 0 -0.297356 2.239436 -0.301981 5 1 0 -0.558169 0.137766 -0.283628 6 1 0 -1.353849 2.410444 -0.050213 7 1 0 0.141989 4.337617 -0.089714 8 1 0 1.879391 -0.351571 -0.643932 9 6 0 1.690843 3.102496 1.174400 10 1 0 2.384135 3.923882 0.912938 11 1 0 0.967330 3.375411 1.968750 12 6 0 2.222037 1.829230 1.189516 13 1 0 1.820075 1.042596 1.835410 14 1 0 2.188260 1.421911 -1.107830 15 1 0 1.379688 3.382329 -1.067728 16 1 0 3.197236 1.625582 0.726101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364096 0.000000 3 C 2.443706 2.844085 0.000000 4 C 1.397351 2.413009 1.410842 0.000000 5 H 1.102789 2.168813 3.401658 2.117870 0.000000 6 H 2.167800 3.400287 2.162960 1.099458 2.419225 7 H 3.420637 3.948029 1.107818 2.154169 4.262226 8 H 2.137287 1.097480 3.930529 3.401246 2.512165 9 C 3.097188 3.056428 1.858625 2.622500 3.996689 10 H 3.951623 3.719623 2.247478 3.391722 4.942024 11 H 3.521601 3.816810 2.299393 2.836563 4.228794 12 C 2.761919 2.308380 2.681745 2.956379 3.572220 13 H 2.810254 2.560024 3.372432 3.237959 3.311357 14 H 2.164656 1.096858 2.631412 2.737888 3.141848 15 H 2.792251 2.733723 1.109147 2.169112 3.859700 16 H 3.305704 2.394864 3.291677 3.694042 4.163679 6 7 8 9 10 6 H 0.000000 7 H 2.439895 0.000000 8 H 4.293608 5.031322 0.000000 9 C 3.353917 2.349990 3.908000 0.000000 10 H 4.146164 2.490723 4.578003 1.106206 0.000000 11 H 3.224165 2.417499 4.642021 1.108578 1.850107 12 C 3.829060 3.500719 2.869640 1.379711 2.119042 13 H 3.937051 4.168841 2.845058 2.167216 3.077487 14 H 3.826524 3.704744 1.858989 2.877563 3.222070 15 H 3.074430 1.844175 3.790952 2.280847 2.285877 16 H 4.683060 4.165960 2.742780 2.156726 2.445041 11 12 13 14 15 11 H 0.000000 12 C 2.138264 0.000000 13 H 2.487364 1.094324 0.000000 14 H 3.843460 2.333420 2.990335 0.000000 15 H 3.064357 2.866499 3.754531 2.120999 0.000000 16 H 3.094925 1.098744 1.861992 2.103050 3.099591 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 -1.473112 -0.156476 -0.290493 2 6 0 -1.271061 0.944967 0.488452 3 6 0 0.580610 -1.213688 0.507147 4 6 0 -0.600414 -1.247476 -0.263902 5 1 0 -2.282045 -0.218342 -1.037449 6 1 0 -0.753442 -2.091486 -0.951679 7 1 0 1.269440 -2.076128 0.412433 8 1 0 -1.885042 1.842875 0.342676 9 6 0 1.605396 0.169227 -0.194172 10 1 0 2.361237 0.153512 0.613386 11 1 0 1.944320 -0.334119 -1.121922 12 6 0 0.858943 1.323056 -0.317000 13 1 0 0.445071 1.644508 -1.277690 14 1 0 -0.666185 0.923350 1.403196 15 1 0 0.519970 -0.829177 1.545743 16 1 0 0.844503 2.067355 0.491114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6383132 3.7271960 2.4611946 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 142.5113584494 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=883512. SCF Done: E(RAM1) = 0.116599063516 A.U. after 14 cycles Convg = 0.3852D-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 -0.025950070 0.017198250 -0.000916075 2 6 0.018569091 0.002187477 0.015953885 3 6 0.003582611 -0.004191133 0.009486141 4 6 0.006062518 0.001043751 -0.001305164 5 1 0.004021675 -0.004266168 -0.000047164 6 1 0.000166076 -0.001721241 0.001252551 7 1 -0.000269668 -0.001054440 -0.001208726 8 1 0.001861751 0.000852303 0.001290719 9 6 -0.017632024 0.019990266 -0.010597578 10 1 0.002052952 0.002945140 0.001697079 11 1 0.000673911 -0.000707012 0.000042126 12 6 0.006181505 -0.030618768 -0.015727682 13 1 -0.000440856 -0.000431819 0.000558858 14 1 -0.001222516 -0.001193716 -0.006892284 15 1 -0.000661953 -0.001048686 0.000506791 16 1 0.003004999 0.001015798 0.005906525 ------------------------------------------------------------------- Cartesian Forces: Max 0.030618768 RMS 0.009062277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022978787 RMS 0.003818965 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 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 --- -0.12069 -0.00524 -0.00184 0.00680 0.00836 Eigenvalues --- 0.01030 0.01323 0.01433 0.01506 0.01948 Eigenvalues --- 0.02092 0.02267 0.02472 0.02688 0.02807 Eigenvalues --- 0.03224 0.03873 0.04828 0.05133 0.05340 Eigenvalues --- 0.05617 0.06047 0.06816 0.07059 0.07540 Eigenvalues --- 0.08535 0.10945 0.13376 0.25444 0.30735 Eigenvalues --- 0.31469 0.32354 0.34052 0.34818 0.37632 Eigenvalues --- 0.38429 0.38920 0.40163 0.40877 0.43196 Eigenvalues --- 0.44878 0.51459 Eigenvectors required to have negative eigenvalues: R10 R5 D37 R17 D38 1 -0.50907 -0.50381 -0.24999 0.22952 -0.18603 R14 D42 D33 R1 R11 1 -0.17977 0.15137 0.13755 0.13618 -0.13563 RFO step: Lambda0=4.873030103D-03 Lambda=-1.37339798D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.04018562 RMS(Int)= 0.00155318 Iteration 2 RMS(Cart)= 0.00142900 RMS(Int)= 0.00042923 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00042923 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57777 0.01713 0.00000 0.02046 0.02054 2.59831 R2 2.64061 -0.00639 0.00000 0.00188 0.00208 2.64269 R3 2.08397 0.00037 0.00000 -0.00085 -0.00085 2.08311 R4 2.07394 -0.00012 0.00000 -0.00032 -0.00032 2.07362 R5 4.36221 -0.01326 0.00000 -0.09574 -0.09605 4.26616 R6 2.07276 0.00112 0.00000 0.00134 0.00134 2.07410 R7 4.52564 -0.00035 0.00000 -0.01140 -0.01138 4.51425 R8 2.66610 -0.00356 0.00000 -0.03389 -0.03377 2.63234 R9 2.09347 -0.00030 0.00000 -0.00968 -0.00960 2.08388 R10 3.51229 -0.00681 0.00000 0.14448 0.14432 3.65661 R11 4.24712 -0.00047 0.00000 0.06893 0.06907 4.31618 R12 2.09598 -0.00087 0.00000 -0.00543 -0.00543 2.09055 R13 2.07767 -0.00014 0.00000 0.00046 0.00046 2.07814 R14 4.44084 -0.00180 0.00000 0.08156 0.08161 4.52244 R15 2.09043 0.00325 0.00000 -0.00531 -0.00533 2.08509 R16 2.09491 -0.00058 0.00000 -0.00420 -0.00420 2.09071 R17 2.60728 0.02298 0.00000 0.01245 0.01227 2.61955 R18 2.06797 0.00080 0.00000 0.00275 0.00275 2.07073 R19 2.07633 0.00015 0.00000 -0.00464 -0.00448 2.07185 A1 2.12593 0.00044 0.00000 0.00135 0.00146 2.12739 A2 2.14210 -0.00629 0.00000 -0.07546 -0.07557 2.06653 A3 2.01220 0.00582 0.00000 0.07221 0.07187 2.08407 A4 2.09660 0.00231 0.00000 -0.00157 -0.00163 2.09497 A5 1.64053 0.00028 0.00000 0.01825 0.01873 1.65926 A6 2.14360 -0.00198 0.00000 -0.00278 -0.00377 2.13983 A7 2.10587 0.00062 0.00000 0.02568 0.02499 2.13086 A8 1.91332 -0.00242 0.00000 -0.04738 -0.04730 1.86602 A9 2.02129 -0.00094 0.00000 -0.00080 -0.00011 2.02118 A10 1.68193 -0.00215 0.00000 -0.06488 -0.06478 1.61716 A11 1.35448 0.00413 0.00000 0.05099 0.05071 1.40520 A12 1.07146 0.00332 0.00000 0.07197 0.07193 1.14339 A13 2.04332 -0.00087 0.00000 0.02101 0.02015 2.06347 A14 1.84747 0.00021 0.00000 -0.02076 -0.02069 1.82678 A15 2.35128 0.00130 0.00000 -0.03043 -0.03055 2.32073 A16 2.06495 0.00017 0.00000 0.01380 0.01280 2.07775 A17 1.55579 0.00072 0.00000 -0.01520 -0.01494 1.54085 A18 1.96485 -0.00086 0.00000 0.01568 0.01454 1.97940 A19 1.69666 -0.00057 0.00000 -0.03075 -0.03058 1.66608 A20 1.35734 -0.00007 0.00000 -0.02476 -0.02473 1.33261 A21 2.11123 0.00171 0.00000 -0.01303 -0.01278 2.09845 A22 2.09501 -0.00239 0.00000 -0.06869 -0.06873 2.02627 A23 2.06778 0.00070 0.00000 0.07994 0.07969 2.14747 A24 1.71784 -0.00149 0.00000 -0.03489 -0.03485 1.68299 A25 1.93642 0.00139 0.00000 0.00122 0.00100 1.93742 A26 1.46627 0.00067 0.00000 -0.02165 -0.02131 1.44497 A27 1.39581 -0.00051 0.00000 -0.02762 -0.02763 1.36818 A28 2.41085 0.00138 0.00000 -0.00962 -0.00993 2.40093 A29 1.97752 -0.00098 0.00000 0.01600 0.01494 1.99245 A30 2.03369 -0.00028 0.00000 0.02611 0.02569 2.05938 A31 2.06078 -0.00014 0.00000 0.00093 0.00031 2.06109 A32 1.90835 -0.00377 0.00000 -0.01018 -0.01137 1.89697 A33 1.57625 0.00108 0.00000 -0.00530 -0.00505 1.57120 A34 2.12754 -0.00080 0.00000 -0.01599 -0.01604 2.11150 A35 2.10382 -0.00103 0.00000 0.01242 0.01224 2.11606 A36 2.02831 0.00126 0.00000 -0.00091 -0.00087 2.02744 D1 2.98615 0.00023 0.00000 -0.01639 -0.01614 2.97000 D2 0.97109 0.00215 0.00000 0.02912 0.02893 1.00002 D3 -0.38715 -0.00308 0.00000 -0.04360 -0.04346 -0.43061 D4 0.89978 0.00058 0.00000 0.05905 0.05972 0.95949 D5 -0.06897 0.00042 0.00000 0.00787 0.00743 -0.06154 D6 -2.08403 0.00235 0.00000 0.05338 0.05251 -2.03152 D7 2.84092 -0.00288 0.00000 -0.01934 -0.01989 2.82104 D8 -2.15534 0.00078 0.00000 0.08331 0.08329 -2.07205 D9 -0.07658 0.00046 0.00000 0.03003 0.03097 -0.04561 D10 -3.07085 0.00030 0.00000 0.03753 0.03767 -3.03318 D11 2.98458 -0.00027 0.00000 0.00081 0.00028 2.98486 D12 -0.00970 -0.00043 0.00000 0.00830 0.00699 -0.00271 D13 -0.92384 0.00346 0.00000 -0.03522 -0.03553 -0.95937 D14 1.24369 0.00213 0.00000 -0.05737 -0.05764 1.18606 D15 -3.08789 0.00155 0.00000 -0.02679 -0.02722 -3.11511 D16 -0.92036 0.00022 0.00000 -0.04895 -0.04933 -0.96969 D17 1.21850 0.00114 0.00000 -0.04499 -0.04420 1.17429 D18 -2.89715 -0.00019 0.00000 -0.06714 -0.06631 -2.96346 D19 -3.05052 -0.00235 0.00000 0.04468 0.04542 -3.00510 D20 -0.05400 -0.00245 0.00000 0.02517 0.02539 -0.02861 D21 -1.08616 0.00072 0.00000 0.01076 0.01090 -1.07527 D22 1.91036 0.00062 0.00000 -0.00876 -0.00913 1.90122 D23 -0.97630 -0.00082 0.00000 0.01258 0.01280 -0.96350 D24 2.02022 -0.00092 0.00000 -0.00694 -0.00723 2.01299 D25 0.79059 0.00023 0.00000 -0.03414 -0.03426 0.75633 D26 -2.49608 0.00013 0.00000 -0.05366 -0.05429 -2.55037 D27 -1.30241 0.00186 0.00000 -0.00593 -0.00573 -1.30814 D28 0.87018 0.00147 0.00000 -0.02406 -0.02413 0.84606 D29 2.84796 0.00184 0.00000 -0.00139 -0.00133 2.84663 D30 -1.26264 0.00145 0.00000 -0.01952 -0.01973 -1.28237 D31 0.03385 -0.00001 0.00000 0.04391 0.04403 0.07788 D32 -1.76417 0.00172 0.00000 0.06609 0.06624 -1.69793 D33 1.61754 0.00440 0.00000 0.08866 0.08869 1.70623 D34 0.12166 -0.00120 0.00000 0.05598 0.05581 0.17747 D35 -1.67635 0.00054 0.00000 0.07816 0.07801 -1.59834 D36 1.70535 0.00322 0.00000 0.10073 0.10047 1.80582 D37 -1.84122 -0.00339 0.00000 0.06773 0.06806 -1.77316 D38 2.64395 -0.00166 0.00000 0.08991 0.09027 2.73422 D39 -0.25753 0.00102 0.00000 0.11247 0.11272 -0.14481 D40 1.99660 -0.00102 0.00000 0.00008 -0.00005 1.99655 D41 0.19859 0.00071 0.00000 0.02226 0.02215 0.22074 D42 -2.70289 0.00339 0.00000 0.04482 0.04461 -2.65828 Item Value Threshold Converged? Maximum Force 0.022979 0.000450 NO RMS Force 0.003819 0.000300 NO Maximum Displacement 0.126221 0.001800 NO RMS Displacement 0.040279 0.001200 NO Predicted change in Energy=-3.863816D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176606 0.971423 -0.444497 2 6 0 1.511092 0.723290 -0.663831 3 6 0 0.547690 3.360548 -0.334614 4 6 0 -0.320167 2.271331 -0.306218 5 1 0 -0.494745 0.114225 -0.272319 6 1 0 -1.380873 2.356887 -0.028858 7 1 0 0.142142 4.357023 -0.092530 8 1 0 1.895396 -0.302977 -0.607435 9 6 0 1.725558 3.088007 1.176201 10 1 0 2.408915 3.900019 0.874347 11 1 0 0.995730 3.376778 1.955932 12 6 0 2.220763 1.793383 1.192999 13 1 0 1.757393 1.020284 1.816169 14 1 0 2.181651 1.459926 -1.124668 15 1 0 1.353010 3.386036 -1.092670 16 1 0 3.212866 1.558789 0.789600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374965 0.000000 3 C 2.420268 2.826953 0.000000 4 C 1.398451 2.424424 1.392974 0.000000 5 H 1.102337 2.132516 3.410156 2.164425 0.000000 6 H 2.125561 3.381611 2.195490 1.099702 2.423640 7 H 3.404020 3.924847 1.102740 2.146975 4.294098 8 H 2.145899 1.097312 3.913076 3.409767 2.449313 9 C 3.083154 3.003931 1.934997 2.655093 3.983885 10 H 3.911423 3.641935 2.284026 3.390317 4.906967 11 H 3.495534 3.764274 2.334010 2.840937 4.222662 12 C 2.745102 2.257554 2.754774 2.988714 3.512935 13 H 2.758964 2.509834 3.400895 3.222717 3.202320 14 H 2.172895 1.097567 2.627999 2.754512 3.114563 15 H 2.763044 2.701687 1.106273 2.158842 3.846027 16 H 3.329695 2.388840 3.407838 3.767076 4.118352 6 7 8 9 10 6 H 0.000000 7 H 2.514790 0.000000 8 H 4.259526 5.005459 0.000000 9 C 3.411248 2.393174 3.835228 0.000000 10 H 4.190409 2.506384 4.486040 1.103384 0.000000 11 H 3.260033 2.426044 4.573932 1.106354 1.854912 12 C 3.844769 3.541962 2.782472 1.386204 2.138891 13 H 3.878059 4.169651 2.764764 2.164729 3.099094 14 H 3.833656 3.690268 1.859381 2.855288 3.162557 15 H 3.108852 1.846428 3.760114 2.318488 2.290910 16 H 4.733844 4.247071 2.674623 2.167961 2.476869 11 12 13 14 15 11 H 0.000000 12 C 2.142408 0.000000 13 H 2.480470 1.095781 0.000000 14 H 3.817176 2.341859 3.003632 0.000000 15 H 3.069481 2.917845 3.771161 2.097038 0.000000 16 H 3.095337 1.096373 1.860708 2.176604 3.215718 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 -1.463205 -0.042639 -0.284383 2 6 0 -1.142831 1.033281 0.509523 3 6 0 0.446896 -1.304316 0.501353 4 6 0 -0.702715 -1.216226 -0.280318 5 1 0 -2.281327 0.069682 -1.014593 6 1 0 -0.980010 -1.974936 -1.026516 7 1 0 1.092287 -2.190436 0.381786 8 1 0 -1.657078 1.992319 0.368489 9 6 0 1.616319 0.073530 -0.190168 10 1 0 2.337870 -0.030620 0.638067 11 1 0 1.906524 -0.462273 -1.113593 12 6 0 0.942920 1.278331 -0.318813 13 1 0 0.524158 1.590380 -1.282140 14 1 0 -0.566381 0.932257 1.438045 15 1 0 0.424128 -0.913510 1.536048 16 1 0 1.015521 2.055373 0.451232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5202183 3.7920639 2.4643226 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 142.4220756726 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=883512. SCF Done: E(RAM1) = 0.114970009778 A.U. after 14 cycles Convg = 0.6908D-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 -0.005036269 0.004324476 -0.004206318 2 6 0.007858602 0.005829527 0.013270060 3 6 0.001490907 0.004395085 0.004898060 4 6 -0.000387584 -0.015696524 -0.000732211 5 1 -0.001773683 0.001279250 0.000863958 6 1 0.000694282 0.005898037 0.001611906 7 1 -0.001005273 0.000996422 -0.001073092 8 1 0.001326288 0.000737372 0.000630081 9 6 -0.006501237 0.005743367 -0.003501123 10 1 0.002094804 0.001603296 0.001652583 11 1 0.000208937 -0.000299994 -0.001154892 12 6 -0.001893729 -0.013901738 -0.012886180 13 1 0.000517073 0.000018351 0.001237932 14 1 -0.000953959 -0.001384885 -0.005366774 15 1 0.000438022 -0.000698884 0.001057811 16 1 0.002922821 0.001156841 0.003698199 ------------------------------------------------------------------- Cartesian Forces: Max 0.015696524 RMS 0.004991233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008538903 RMS 0.002083190 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 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 --- -0.12094 -0.00414 -0.00285 0.00680 0.00840 Eigenvalues --- 0.01022 0.01364 0.01439 0.01528 0.01940 Eigenvalues --- 0.02088 0.02268 0.02541 0.02708 0.03001 Eigenvalues --- 0.03670 0.04766 0.04903 0.05133 0.05351 Eigenvalues --- 0.05596 0.06075 0.06845 0.07217 0.08143 Eigenvalues --- 0.08506 0.10999 0.13388 0.25750 0.30936 Eigenvalues --- 0.31491 0.32491 0.34182 0.34628 0.37681 Eigenvalues --- 0.38466 0.38921 0.40160 0.40881 0.43364 Eigenvalues --- 0.44923 0.51565 Eigenvectors required to have negative eigenvalues: R10 R5 D37 R17 D38 1 -0.50878 -0.50126 -0.25195 0.23144 -0.18810 R14 D42 D33 R11 R1 1 -0.18190 0.15246 0.13723 -0.13721 0.13691 RFO step: Lambda0=1.615281863D-03 Lambda=-1.18625567D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.03337239 RMS(Int)= 0.00130759 Iteration 2 RMS(Cart)= 0.00115053 RMS(Int)= 0.00061374 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00061373 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59831 0.00653 0.00000 0.01144 0.01149 2.60980 R2 2.64269 -0.00470 0.00000 -0.02051 -0.02027 2.62242 R3 2.08311 0.00022 0.00000 -0.00085 -0.00085 2.08226 R4 2.07362 -0.00019 0.00000 0.00086 0.00086 2.07448 R5 4.26616 -0.00854 0.00000 -0.12762 -0.12742 4.13874 R6 2.07410 0.00074 0.00000 0.00291 0.00291 2.07701 R7 4.51425 0.00010 0.00000 -0.01025 -0.01004 4.50421 R8 2.63234 0.00323 0.00000 -0.00038 -0.00019 2.63215 R9 2.08388 0.00086 0.00000 -0.00201 -0.00189 2.08199 R10 3.65661 -0.00422 0.00000 0.13092 0.12997 3.78659 R11 4.31618 -0.00005 0.00000 0.05210 0.05232 4.36850 R12 2.09055 -0.00042 0.00000 -0.00603 -0.00603 2.08452 R13 2.07814 0.00020 0.00000 0.00192 0.00192 2.08006 R14 4.52244 0.00009 0.00000 0.09680 0.09688 4.61933 R15 2.08509 0.00215 0.00000 -0.01385 -0.01410 2.07099 R16 2.09071 -0.00103 0.00000 -0.00509 -0.00509 2.08561 R17 2.61955 0.00773 0.00000 0.00677 0.00647 2.62601 R18 2.07073 0.00047 0.00000 0.00276 0.00276 2.07348 R19 2.07185 0.00095 0.00000 0.01094 0.01108 2.08292 A1 2.12739 -0.00048 0.00000 -0.00385 -0.00376 2.12362 A2 2.06653 0.00257 0.00000 0.01806 0.01750 2.08403 A3 2.08407 -0.00215 0.00000 -0.01782 -0.01799 2.06608 A4 2.09497 0.00097 0.00000 0.00195 0.00218 2.09715 A5 1.65926 0.00036 0.00000 0.02581 0.02576 1.68503 A6 2.13983 -0.00069 0.00000 -0.00335 -0.00491 2.13492 A7 2.13086 0.00074 0.00000 0.03376 0.03298 2.16384 A8 1.86602 -0.00150 0.00000 -0.05072 -0.05083 1.81519 A9 2.02118 -0.00084 0.00000 -0.00752 -0.00692 2.01426 A10 1.61716 -0.00124 0.00000 -0.05851 -0.05844 1.55871 A11 1.40520 0.00314 0.00000 0.05870 0.05901 1.46420 A12 1.14339 0.00225 0.00000 0.06259 0.06283 1.20623 A13 2.06347 0.00005 0.00000 0.01972 0.01892 2.08239 A14 1.82678 -0.00108 0.00000 -0.02754 -0.02709 1.79969 A15 2.32073 -0.00043 0.00000 -0.03657 -0.03630 2.28444 A16 2.07775 0.00028 0.00000 -0.00017 -0.00158 2.07617 A17 1.54085 0.00085 0.00000 -0.00819 -0.00795 1.53290 A18 1.97940 -0.00047 0.00000 0.02460 0.02377 2.00317 A19 1.66608 -0.00066 0.00000 -0.03540 -0.03611 1.62997 A20 1.33261 -0.00043 0.00000 -0.01980 -0.02032 1.31228 A21 2.09845 0.00131 0.00000 -0.00152 -0.00122 2.09723 A22 2.02627 0.00557 0.00000 0.09513 0.09427 2.12055 A23 2.14747 -0.00694 0.00000 -0.09808 -0.09800 2.04947 A24 1.68299 -0.00085 0.00000 -0.02450 -0.02407 1.65893 A25 1.93742 0.00039 0.00000 -0.01352 -0.01420 1.92322 A26 1.44497 0.00058 0.00000 -0.02644 -0.02622 1.41875 A27 1.36818 -0.00045 0.00000 -0.01618 -0.01585 1.35233 A28 2.40093 0.00049 0.00000 -0.02394 -0.02439 2.37653 A29 1.99245 -0.00072 0.00000 0.00305 0.00153 1.99398 A30 2.05938 -0.00009 0.00000 0.02530 0.02487 2.08425 A31 2.06109 0.00019 0.00000 0.01244 0.01186 2.07295 A32 1.89697 -0.00049 0.00000 0.00855 0.00861 1.90558 A33 1.57120 -0.00055 0.00000 -0.00651 -0.00651 1.56468 A34 2.11150 0.00007 0.00000 -0.00405 -0.00430 2.10720 A35 2.11606 -0.00183 0.00000 -0.00892 -0.01002 2.10604 A36 2.02744 0.00114 0.00000 -0.00029 -0.00054 2.02690 D1 2.97000 -0.00026 0.00000 -0.02315 -0.02333 2.94668 D2 1.00002 0.00097 0.00000 0.02009 0.02005 1.02007 D3 -0.43061 -0.00298 0.00000 -0.06595 -0.06596 -0.49656 D4 0.95949 -0.00002 0.00000 0.03151 0.03227 0.99176 D5 -0.06154 0.00052 0.00000 0.01605 0.01633 -0.04521 D6 -2.03152 0.00175 0.00000 0.05930 0.05971 -1.97181 D7 2.82104 -0.00220 0.00000 -0.02674 -0.02630 2.79474 D8 -2.07205 0.00075 0.00000 0.07072 0.07193 -2.00012 D9 -0.04561 -0.00009 0.00000 0.02763 0.02755 -0.01806 D10 -3.03318 0.00095 0.00000 0.06740 0.06933 -2.96385 D11 2.98486 -0.00059 0.00000 -0.00976 -0.00955 2.97531 D12 -0.00271 0.00046 0.00000 0.03002 0.03223 0.02952 D13 -0.95937 0.00101 0.00000 -0.01635 -0.01667 -0.97604 D14 1.18606 0.00075 0.00000 -0.02146 -0.02209 1.16397 D15 -3.11511 0.00025 0.00000 -0.01379 -0.01382 -3.12894 D16 -0.96969 0.00000 0.00000 -0.01891 -0.01924 -0.98893 D17 1.17429 0.00025 0.00000 -0.02343 -0.02214 1.15215 D18 -2.96346 -0.00001 0.00000 -0.02855 -0.02756 -2.99103 D19 -3.00510 -0.00109 0.00000 0.03454 0.03432 -2.97078 D20 -0.02861 -0.00100 0.00000 0.01025 0.01142 -0.01719 D21 -1.07527 0.00069 0.00000 0.01164 0.01144 -1.06383 D22 1.90122 0.00078 0.00000 -0.01266 -0.01146 1.88976 D23 -0.96350 0.00000 0.00000 0.00693 0.00655 -0.95696 D24 2.01299 0.00008 0.00000 -0.01737 -0.01635 1.99664 D25 0.75633 -0.00069 0.00000 -0.04931 -0.04973 0.70660 D26 -2.55037 -0.00060 0.00000 -0.07360 -0.07262 -2.62299 D27 -1.30814 0.00054 0.00000 -0.00609 -0.00571 -1.31384 D28 0.84606 0.00045 0.00000 -0.01027 -0.00993 0.83612 D29 2.84663 0.00078 0.00000 0.01472 0.01467 2.86129 D30 -1.28237 0.00069 0.00000 0.01054 0.01044 -1.27193 D31 0.07788 -0.00085 0.00000 0.01392 0.01383 0.09171 D32 -1.69793 0.00015 0.00000 0.01816 0.01820 -1.67973 D33 1.70623 0.00281 0.00000 0.07883 0.07864 1.78487 D34 0.17747 -0.00143 0.00000 0.01197 0.01173 0.18920 D35 -1.59834 -0.00043 0.00000 0.01621 0.01610 -1.58224 D36 1.80582 0.00223 0.00000 0.07688 0.07653 1.88235 D37 -1.77316 -0.00284 0.00000 0.04837 0.04862 -1.72454 D38 2.73422 -0.00184 0.00000 0.05261 0.05299 2.78720 D39 -0.14481 0.00082 0.00000 0.11328 0.11342 -0.03139 D40 1.99655 -0.00156 0.00000 -0.01960 -0.01997 1.97658 D41 0.22074 -0.00056 0.00000 -0.01536 -0.01560 0.20514 D42 -2.65828 0.00210 0.00000 0.04531 0.04483 -2.61345 Item Value Threshold Converged? Maximum Force 0.008539 0.000450 NO RMS Force 0.002083 0.000300 NO Maximum Displacement 0.141435 0.001800 NO RMS Displacement 0.033229 0.001200 NO Predicted change in Energy=-3.851191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181332 0.976741 -0.445720 2 6 0 1.529940 0.754037 -0.643072 3 6 0 0.513154 3.362642 -0.370635 4 6 0 -0.334824 2.258787 -0.320337 5 1 0 -0.484280 0.122137 -0.243810 6 1 0 -1.373771 2.431731 -0.000557 7 1 0 0.119162 4.357812 -0.109414 8 1 0 1.939774 -0.260688 -0.556715 9 6 0 1.739903 3.064863 1.185492 10 1 0 2.397027 3.881170 0.864746 11 1 0 0.998507 3.353715 1.950319 12 6 0 2.218004 1.760102 1.176556 13 1 0 1.735483 0.981941 1.781183 14 1 0 2.177861 1.482750 -1.150232 15 1 0 1.337719 3.369698 -1.103321 16 1 0 3.238039 1.537533 0.823124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381047 0.000000 3 C 2.410034 2.812987 0.000000 4 C 1.387725 2.417804 1.392872 0.000000 5 H 1.101887 2.148439 3.392909 2.143238 0.000000 6 H 2.175664 3.414531 2.136361 1.100718 2.486884 7 H 3.398324 3.906697 1.101739 2.157892 4.280554 8 H 2.153061 1.097766 3.898512 3.402562 2.473965 9 C 3.074126 2.954259 2.003776 2.687335 3.955949 10 H 3.881022 3.578312 2.311713 3.391100 4.864274 11 H 3.472576 3.710313 2.371176 2.851757 4.178032 12 C 2.719093 2.190124 2.805076 3.001051 3.464492 13 H 2.715605 2.443604 3.433970 3.214482 3.125253 14 H 2.176812 1.099106 2.629261 2.757634 3.124078 15 H 2.737867 2.662792 1.103081 2.155130 3.821661 16 H 3.356771 2.383527 3.490141 3.820086 4.122785 6 7 8 9 10 6 H 0.000000 7 H 2.439362 0.000000 8 H 4.305580 4.984501 0.000000 9 C 3.391538 2.444443 3.759591 0.000000 10 H 4.131409 2.522865 4.402797 1.095923 0.000000 11 H 3.206817 2.454375 4.498345 1.103659 1.847305 12 C 3.838949 3.578681 2.676795 1.389627 2.151326 13 H 3.865740 4.193251 2.655490 2.166433 3.111756 14 H 3.851806 3.686126 1.857020 2.854907 3.140157 15 H 3.073768 1.857176 3.720343 2.343788 2.292821 16 H 4.769364 4.307086 2.612096 2.169898 2.490314 11 12 13 14 15 11 H 0.000000 12 C 2.150694 0.000000 13 H 2.489388 1.097239 0.000000 14 H 3.808516 2.343603 3.006609 0.000000 15 H 3.072464 2.926353 3.765629 2.066062 0.000000 16 H 3.095898 1.102235 1.866610 2.240784 3.267910 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 -1.447942 0.125570 -0.280680 2 6 0 -0.970654 1.147129 0.516756 3 6 0 0.261754 -1.381482 0.502901 4 6 0 -0.855936 -1.129514 -0.289168 5 1 0 -2.226023 0.342685 -1.030084 6 1 0 -1.127924 -1.888615 -1.038414 7 1 0 0.817561 -2.323075 0.367580 8 1 0 -1.333573 2.173348 0.374448 9 6 0 1.617943 -0.083822 -0.198490 10 1 0 2.300362 -0.299104 0.631574 11 1 0 1.830474 -0.653709 -1.119425 12 6 0 1.057076 1.182682 -0.310102 13 1 0 0.653194 1.534690 -1.267653 14 1 0 -0.453244 0.957509 1.467737 15 1 0 0.296848 -0.966746 1.524443 16 1 0 1.268877 1.959645 0.442488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4558691 3.8505565 2.4735848 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 142.4654246679 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=883512. SCF Done: E(RAM1) = 0.113256865376 A.U. after 13 cycles Convg = 0.8563D-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 -0.005331301 -0.003768300 -0.002044722 2 6 0.005606514 0.005030784 0.011067848 3 6 0.004756415 0.002551284 0.003798526 4 6 -0.000574836 0.005912372 0.002847787 5 1 -0.000197076 -0.000774166 -0.000110629 6 1 -0.001037067 -0.004638908 -0.000542529 7 1 -0.000514223 -0.000205341 -0.001744118 8 1 0.000158814 0.000367937 -0.000203669 9 6 -0.006962865 -0.001569257 -0.002691067 10 1 0.005196291 0.003097704 0.000911027 11 1 -0.000614005 -0.000764383 -0.001208669 12 6 -0.000329191 -0.007514111 -0.011758083 13 1 0.001467483 0.000981208 0.002397895 14 1 -0.001320624 -0.001638626 -0.004431256 15 1 0.000818975 0.001621264 0.000174262 16 1 -0.001123302 0.001310538 0.003537399 ------------------------------------------------------------------- Cartesian Forces: Max 0.011758083 RMS 0.003776855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005807430 RMS 0.001629304 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 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 --- -0.12092 -0.00426 -0.00055 0.00680 0.00851 Eigenvalues --- 0.01021 0.01367 0.01468 0.01554 0.01964 Eigenvalues --- 0.02080 0.02262 0.02523 0.02704 0.03030 Eigenvalues --- 0.03816 0.04870 0.05106 0.05190 0.05499 Eigenvalues --- 0.06052 0.06806 0.06875 0.07378 0.08465 Eigenvalues --- 0.09127 0.11064 0.13390 0.25989 0.31070 Eigenvalues --- 0.31477 0.32633 0.34115 0.34640 0.37681 Eigenvalues --- 0.38467 0.38948 0.40165 0.40893 0.43383 Eigenvalues --- 0.44945 0.51554 Eigenvectors required to have negative eigenvalues: R5 R10 D37 R17 D38 1 -0.50457 -0.50410 -0.25392 0.23272 -0.18918 R14 D42 R11 D33 R1 1 -0.18241 0.15344 -0.13881 0.13761 0.13758 RFO step: Lambda0=7.900916262D-04 Lambda=-7.09707435D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.03908018 RMS(Int)= 0.00135996 Iteration 2 RMS(Cart)= 0.00122481 RMS(Int)= 0.00043912 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00043911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60980 0.00304 0.00000 -0.00263 -0.00282 2.60698 R2 2.62242 0.00282 0.00000 0.03014 0.03043 2.65285 R3 2.08226 0.00070 0.00000 -0.00207 -0.00207 2.08019 R4 2.07448 -0.00030 0.00000 0.00173 0.00173 2.07621 R5 4.13874 -0.00581 0.00000 -0.12981 -0.13013 4.00861 R6 2.07701 0.00018 0.00000 0.00246 0.00246 2.07947 R7 4.50421 -0.00037 0.00000 -0.03367 -0.03373 4.47048 R8 2.63215 0.00434 0.00000 -0.00489 -0.00440 2.62775 R9 2.08199 -0.00081 0.00000 -0.00932 -0.00929 2.07270 R10 3.78659 -0.00386 0.00000 0.10618 0.10570 3.89229 R11 4.36850 0.00033 0.00000 0.07897 0.07933 4.44783 R12 2.08452 0.00051 0.00000 -0.00365 -0.00365 2.08087 R13 2.08006 0.00009 0.00000 -0.00026 -0.00026 2.07979 R14 4.61933 0.00026 0.00000 0.10339 0.10355 4.72287 R15 2.07099 0.00509 0.00000 0.00649 0.00636 2.07735 R16 2.08561 -0.00063 0.00000 -0.00439 -0.00439 2.08122 R17 2.62601 0.00242 0.00000 -0.01888 -0.01921 2.60681 R18 2.07348 -0.00002 0.00000 0.00409 0.00409 2.07757 R19 2.08292 -0.00209 0.00000 -0.00158 -0.00130 2.08162 A1 2.12362 -0.00137 0.00000 -0.01115 -0.01131 2.11231 A2 2.08403 0.00038 0.00000 0.00956 0.00944 2.09347 A3 2.06608 0.00092 0.00000 -0.00199 -0.00207 2.06402 A4 2.09715 0.00000 0.00000 -0.00114 -0.00108 2.09606 A5 1.68503 0.00040 0.00000 0.01357 0.01394 1.69897 A6 2.13492 -0.00023 0.00000 -0.00401 -0.00568 2.12924 A7 2.16384 0.00002 0.00000 0.02046 0.01926 2.18309 A8 1.81519 -0.00031 0.00000 -0.03392 -0.03397 1.78122 A9 2.01426 -0.00043 0.00000 -0.00890 -0.00868 2.00559 A10 1.55871 0.00005 0.00000 -0.05708 -0.05680 1.50192 A11 1.46420 0.00216 0.00000 0.06884 0.06868 1.53289 A12 1.20623 0.00204 0.00000 0.08731 0.08713 1.29336 A13 2.08239 -0.00041 0.00000 0.01408 0.01355 2.09594 A14 1.79969 -0.00202 0.00000 -0.04168 -0.04112 1.75857 A15 2.28444 -0.00071 0.00000 -0.05369 -0.05348 2.23095 A16 2.07617 0.00139 0.00000 0.01510 0.01379 2.08997 A17 1.53290 0.00155 0.00000 0.02797 0.02822 1.56112 A18 2.00317 -0.00123 0.00000 0.00249 0.00212 2.00528 A19 1.62997 0.00008 0.00000 -0.02757 -0.02767 1.60230 A20 1.31228 -0.00091 0.00000 -0.03649 -0.03666 1.27563 A21 2.09723 0.00089 0.00000 0.00653 0.00720 2.10443 A22 2.12055 -0.00530 0.00000 -0.06750 -0.06785 2.05270 A23 2.04947 0.00446 0.00000 0.06112 0.06081 2.11029 A24 1.65893 -0.00110 0.00000 -0.05580 -0.05582 1.60311 A25 1.92322 0.00185 0.00000 0.01102 0.01068 1.93390 A26 1.41875 0.00062 0.00000 0.01280 0.01297 1.43172 A27 1.35233 -0.00051 0.00000 -0.05000 -0.05019 1.30214 A28 2.37653 0.00145 0.00000 -0.00632 -0.00667 2.36986 A29 1.99398 0.00036 0.00000 0.02557 0.02508 2.01907 A30 2.08425 -0.00073 0.00000 0.00045 -0.00005 2.08420 A31 2.07295 -0.00039 0.00000 0.00391 0.00342 2.07637 A32 1.90558 0.00002 0.00000 0.00090 -0.00022 1.90536 A33 1.56468 -0.00016 0.00000 0.01229 0.01296 1.57765 A34 2.10720 -0.00006 0.00000 0.00663 0.00621 2.11341 A35 2.10604 -0.00136 0.00000 -0.00181 -0.00260 2.10344 A36 2.02690 0.00061 0.00000 -0.02348 -0.02407 2.00283 D1 2.94668 -0.00008 0.00000 -0.01160 -0.01173 2.93495 D2 1.02007 0.00003 0.00000 0.02066 0.02034 1.04041 D3 -0.49656 -0.00277 0.00000 -0.06918 -0.06929 -0.56585 D4 0.99176 -0.00017 0.00000 0.05697 0.05735 1.04912 D5 -0.04521 0.00035 0.00000 0.01672 0.01669 -0.02852 D6 -1.97181 0.00046 0.00000 0.04899 0.04875 -1.92306 D7 2.79474 -0.00234 0.00000 -0.04086 -0.04088 2.75386 D8 -2.00012 0.00026 0.00000 0.08529 0.08576 -1.91436 D9 -0.01806 0.00035 0.00000 0.03661 0.03656 0.01850 D10 -2.96385 -0.00041 0.00000 0.02886 0.02890 -2.93495 D11 2.97531 -0.00012 0.00000 0.00954 0.00959 2.98489 D12 0.02952 -0.00088 0.00000 0.00178 0.00193 0.03145 D13 -0.97604 0.00003 0.00000 -0.05262 -0.05252 -1.02856 D14 1.16397 -0.00010 0.00000 -0.04023 -0.04047 1.12350 D15 -3.12894 -0.00003 0.00000 -0.04625 -0.04624 3.10801 D16 -0.98893 -0.00016 0.00000 -0.03386 -0.03419 -1.02312 D17 1.15215 -0.00008 0.00000 -0.05268 -0.05161 1.10054 D18 -2.99103 -0.00021 0.00000 -0.04029 -0.03957 -3.03059 D19 -2.97078 -0.00069 0.00000 0.03055 0.03091 -2.93987 D20 -0.01719 -0.00102 0.00000 0.02408 0.02452 0.00733 D21 -1.06383 0.00082 0.00000 0.01866 0.01899 -1.04483 D22 1.88976 0.00049 0.00000 0.01219 0.01260 1.90236 D23 -0.95696 0.00068 0.00000 0.03930 0.03867 -0.91829 D24 1.99664 0.00034 0.00000 0.03284 0.03227 2.02891 D25 0.70660 0.00017 0.00000 -0.03451 -0.03461 0.67199 D26 -2.62299 -0.00016 0.00000 -0.04098 -0.04100 -2.66400 D27 -1.31384 0.00090 0.00000 -0.02318 -0.02278 -1.33662 D28 0.83612 0.00055 0.00000 -0.04273 -0.04259 0.79354 D29 2.86129 -0.00016 0.00000 -0.02189 -0.02220 2.83910 D30 -1.27193 -0.00051 0.00000 -0.04144 -0.04200 -1.31393 D31 0.09171 -0.00108 0.00000 0.04928 0.04978 0.14149 D32 -1.67973 -0.00087 0.00000 0.03006 0.03057 -1.64916 D33 1.78487 0.00200 0.00000 0.10231 0.10253 1.88740 D34 0.18920 -0.00125 0.00000 0.07082 0.07052 0.25972 D35 -1.58224 -0.00104 0.00000 0.05160 0.05131 -1.53093 D36 1.88235 0.00183 0.00000 0.12385 0.12328 2.00563 D37 -1.72454 -0.00278 0.00000 0.05410 0.05454 -1.67000 D38 2.78720 -0.00256 0.00000 0.03488 0.03533 2.82253 D39 -0.03139 0.00030 0.00000 0.10714 0.10729 0.07591 D40 1.97658 -0.00141 0.00000 -0.01187 -0.01179 1.96479 D41 0.20514 -0.00120 0.00000 -0.03109 -0.03100 0.17414 D42 -2.61345 0.00167 0.00000 0.04116 0.04096 -2.57249 Item Value Threshold Converged? Maximum Force 0.005807 0.000450 NO RMS Force 0.001629 0.000300 NO Maximum Displacement 0.121072 0.001800 NO RMS Displacement 0.039136 0.001200 NO Predicted change in Energy=-2.510079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192931 0.986712 -0.438737 2 6 0 1.546501 0.791297 -0.619925 3 6 0 0.482808 3.395955 -0.396435 4 6 0 -0.341532 2.278997 -0.315911 5 1 0 -0.461774 0.129048 -0.220761 6 1 0 -1.384687 2.369458 0.023086 7 1 0 0.099282 4.383940 -0.113916 8 1 0 1.976032 -0.215042 -0.520483 9 6 0 1.766975 3.040097 1.174132 10 1 0 2.445066 3.832937 0.827678 11 1 0 1.008652 3.348738 1.910763 12 6 0 2.197591 1.729584 1.167659 13 1 0 1.687057 0.961305 1.765811 14 1 0 2.170153 1.508765 -1.174178 15 1 0 1.314153 3.410529 -1.118369 16 1 0 3.233820 1.482653 0.887193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379553 0.000000 3 C 2.426988 2.822345 0.000000 4 C 1.403829 2.422879 1.390546 0.000000 5 H 1.100791 2.151994 3.405258 2.155410 0.000000 6 H 2.148056 3.390563 2.171919 1.100579 2.435296 7 H 3.414007 3.906094 1.096825 2.160071 4.293054 8 H 2.151823 1.098683 3.909528 3.410745 2.480148 9 C 3.048828 2.885196 2.059710 2.691710 3.922660 10 H 3.844075 3.486337 2.353691 3.389344 4.823664 11 H 3.429974 3.637880 2.366835 2.815212 4.131823 12 C 2.674140 2.121263 2.857213 2.991651 3.400243 13 H 2.663286 2.395913 3.471750 3.191402 3.042466 14 H 2.173205 1.100408 2.648302 2.763772 3.120844 15 H 2.755707 2.676341 1.101151 2.159998 3.837673 16 H 3.354259 2.365676 3.588383 3.855484 4.088670 6 7 8 9 10 6 H 0.000000 7 H 2.505807 0.000000 8 H 4.274288 4.983787 0.000000 9 C 3.421643 2.499237 3.675780 0.000000 10 H 4.178055 2.587066 4.292280 1.099287 0.000000 11 H 3.201623 2.449066 4.421235 1.101335 1.863010 12 C 3.814735 3.618141 2.584663 1.379463 2.144976 13 H 3.802051 4.215310 2.587362 2.162833 3.114633 14 H 3.848521 3.698553 1.853783 2.832329 3.079736 15 H 3.109739 1.852665 3.733673 2.365973 2.290086 16 H 4.781601 4.386914 2.538849 2.158611 2.479820 11 12 13 14 15 11 H 0.000000 12 C 2.141831 0.000000 13 H 2.486178 1.099401 0.000000 14 H 3.775109 2.352384 3.029295 0.000000 15 H 3.045125 2.971861 3.802137 2.086278 0.000000 16 H 3.079179 1.101547 1.853712 2.319767 3.379956 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 -1.388796 0.390358 -0.264570 2 6 0 -0.705070 1.278299 0.539947 3 6 0 -0.007099 -1.455958 0.491935 4 6 0 -1.039939 -0.968931 -0.301578 5 1 0 -2.105194 0.765101 -1.011620 6 1 0 -1.480002 -1.586960 -1.098859 7 1 0 0.385752 -2.466179 0.324168 8 1 0 -0.854502 2.359908 0.417888 9 6 0 1.572936 -0.330285 -0.199984 10 1 0 2.198418 -0.648623 0.646104 11 1 0 1.656019 -0.942293 -1.111840 12 6 0 1.215140 0.996871 -0.316411 13 1 0 0.857449 1.406701 -1.271806 14 1 0 -0.272594 0.976197 1.505657 15 1 0 0.122720 -1.072260 1.515877 16 1 0 1.608898 1.746279 0.388393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3911550 3.9221163 2.4908477 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 142.5576638941 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=883512. SCF Done: E(RAM1) = 0.112486759839 A.U. after 15 cycles Convg = 0.2985D-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 -0.010047921 0.012086043 -0.000306653 2 6 0.007172792 0.001870098 0.005564169 3 6 0.000021088 -0.005336640 0.003291974 4 6 0.005068739 -0.010241853 -0.000679259 5 1 -0.000139988 -0.000484226 -0.000159762 6 1 0.000134693 0.002015482 -0.000502662 7 1 -0.001631765 0.001494280 -0.000737338 8 1 -0.000182504 -0.000283458 -0.000926181 9 6 -0.007058497 0.008773549 -0.001730187 10 1 0.002082158 0.001610505 0.002229832 11 1 -0.000216883 0.001035816 -0.000368760 12 6 0.004136276 -0.015292159 -0.007333675 13 1 0.000802083 0.001868118 0.003359113 14 1 -0.000987955 -0.000917496 -0.002533865 15 1 0.000802446 0.000743612 -0.000122061 16 1 0.000045238 0.001058330 0.000955315 ------------------------------------------------------------------- Cartesian Forces: Max 0.015292159 RMS 0.004539215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010684004 RMS 0.001930972 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 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 --- -0.11964 -0.00497 0.00355 0.00674 0.00853 Eigenvalues --- 0.01036 0.01355 0.01479 0.01550 0.01952 Eigenvalues --- 0.02077 0.02255 0.02499 0.02692 0.03105 Eigenvalues --- 0.03807 0.04875 0.05123 0.05131 0.05568 Eigenvalues --- 0.06026 0.06875 0.07021 0.07426 0.08410 Eigenvalues --- 0.09475 0.11015 0.13398 0.27237 0.31167 Eigenvalues --- 0.31461 0.32658 0.33940 0.34686 0.37684 Eigenvalues --- 0.38472 0.39087 0.40150 0.40926 0.43378 Eigenvalues --- 0.44939 0.51562 Eigenvectors required to have negative eigenvalues: R5 R10 D37 R17 D38 1 -0.52438 -0.49038 -0.24827 0.22617 -0.18503 R14 D42 D33 R1 R11 1 -0.17138 0.16081 0.15189 0.13388 -0.13058 RFO step: Lambda0=6.169033715D-04 Lambda=-5.45496793D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.05560347 RMS(Int)= 0.00331956 Iteration 2 RMS(Cart)= 0.00286228 RMS(Int)= 0.00140392 Iteration 3 RMS(Cart)= 0.00000949 RMS(Int)= 0.00140390 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00140390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60698 0.00630 0.00000 0.01090 0.01231 2.61928 R2 2.65285 -0.01035 0.00000 -0.03476 -0.03418 2.61867 R3 2.08019 0.00043 0.00000 0.00132 0.00132 2.08151 R4 2.07621 0.00010 0.00000 0.00268 0.00268 2.07889 R5 4.00861 -0.00295 0.00000 -0.04193 -0.04377 3.96484 R6 2.07947 0.00012 0.00000 0.00311 0.00311 2.08258 R7 4.47048 0.00073 0.00000 -0.01491 -0.01270 4.45778 R8 2.62775 -0.00188 0.00000 -0.02186 -0.02266 2.60509 R9 2.07270 0.00195 0.00000 0.00501 0.00657 2.07927 R10 3.89229 -0.00221 0.00000 0.08471 0.08249 3.97478 R11 4.44783 0.00082 0.00000 0.11640 0.11588 4.56372 R12 2.08087 0.00070 0.00000 0.00125 0.00125 2.08212 R13 2.07979 -0.00012 0.00000 0.00318 0.00318 2.08297 R14 4.72287 -0.00012 0.00000 0.07423 0.07471 4.79758 R15 2.07735 0.00099 0.00000 -0.00590 -0.00539 2.07197 R16 2.08122 0.00019 0.00000 -0.00272 -0.00272 2.07850 R17 2.60681 0.01068 0.00000 0.04246 0.04204 2.64885 R18 2.07757 0.00015 0.00000 0.00498 0.00498 2.08255 R19 2.08162 -0.00074 0.00000 -0.00730 -0.00730 2.07432 A1 2.11231 0.00039 0.00000 -0.00219 -0.00156 2.11075 A2 2.09347 -0.00038 0.00000 0.02197 0.02105 2.11452 A3 2.06402 0.00006 0.00000 -0.02503 -0.02545 2.03857 A4 2.09606 0.00063 0.00000 0.00465 0.00385 2.09992 A5 1.69897 0.00078 0.00000 0.03215 0.03164 1.73060 A6 2.12924 -0.00123 0.00000 -0.01036 -0.01068 2.11856 A7 2.18309 0.00055 0.00000 0.03136 0.02749 2.21058 A8 1.78122 -0.00049 0.00000 -0.00867 -0.00858 1.77264 A9 2.00559 -0.00013 0.00000 -0.01537 -0.01599 1.98960 A10 1.50192 0.00014 0.00000 -0.05180 -0.04985 1.45207 A11 1.53289 0.00166 0.00000 0.03543 0.03523 1.56812 A12 1.29336 0.00122 0.00000 0.07650 0.07682 1.37018 A13 2.09594 -0.00089 0.00000 -0.03724 -0.03800 2.05794 A14 1.75857 0.00152 0.00000 0.04362 0.04331 1.80188 A15 2.23095 0.00172 0.00000 0.01909 0.01778 2.24874 A16 2.08997 0.00029 0.00000 0.04066 0.04051 2.13047 A17 1.56112 0.00020 0.00000 0.04635 0.04709 1.60820 A18 2.00528 -0.00003 0.00000 -0.00887 -0.00736 1.99792 A19 1.60230 -0.00060 0.00000 -0.02814 -0.03004 1.57226 A20 1.27563 -0.00057 0.00000 -0.05741 -0.05659 1.21904 A21 2.10443 0.00144 0.00000 -0.00515 -0.00639 2.09804 A22 2.05270 0.00143 0.00000 0.04827 0.04844 2.10114 A23 2.11029 -0.00275 0.00000 -0.04355 -0.04259 2.06770 A24 1.60311 0.00025 0.00000 -0.04237 -0.04258 1.56053 A25 1.93390 -0.00108 0.00000 -0.01986 -0.02108 1.91282 A26 1.43172 0.00088 0.00000 0.06505 0.06611 1.49784 A27 1.30214 -0.00023 0.00000 -0.06779 -0.06751 1.23463 A28 2.36986 -0.00068 0.00000 -0.03964 -0.04479 2.32508 A29 2.01907 -0.00096 0.00000 0.00359 0.00343 2.02250 A30 2.08420 0.00022 0.00000 0.01895 0.02032 2.10452 A31 2.07637 0.00048 0.00000 -0.00426 -0.00627 2.07011 A32 1.90536 -0.00236 0.00000 -0.02102 -0.02377 1.88159 A33 1.57765 0.00247 0.00000 0.09099 0.09192 1.66957 A34 2.11341 -0.00168 0.00000 -0.06042 -0.05993 2.05348 A35 2.10344 -0.00032 0.00000 0.02473 0.02391 2.12734 A36 2.00283 0.00142 0.00000 0.00651 0.00393 2.00676 D1 2.93495 0.00137 0.00000 0.02125 0.01946 2.95441 D2 1.04041 0.00123 0.00000 0.00909 0.00745 1.04786 D3 -0.56585 -0.00104 0.00000 -0.05171 -0.05238 -0.61823 D4 1.04912 0.00011 0.00000 0.06742 0.06720 1.11631 D5 -0.02852 0.00090 0.00000 0.05833 0.05812 0.02959 D6 -1.92306 0.00077 0.00000 0.04617 0.04610 -1.87696 D7 2.75386 -0.00151 0.00000 -0.01463 -0.01372 2.74014 D8 -1.91436 -0.00035 0.00000 0.10450 0.10586 -1.80850 D9 0.01850 -0.00009 0.00000 0.01897 0.02043 0.03892 D10 -2.93495 -0.00049 0.00000 0.02616 0.02827 -2.90668 D11 2.98489 0.00032 0.00000 -0.01286 -0.01209 2.97280 D12 0.03145 -0.00008 0.00000 -0.00567 -0.00425 0.02720 D13 -1.02856 0.00195 0.00000 -0.07418 -0.07578 -1.10435 D14 1.12350 0.00061 0.00000 -0.10645 -0.10817 1.01533 D15 3.10801 0.00116 0.00000 -0.08747 -0.08817 3.01984 D16 -1.02312 -0.00018 0.00000 -0.11973 -0.12055 -1.14367 D17 1.10054 0.00096 0.00000 -0.07895 -0.07893 1.02160 D18 -3.03059 -0.00039 0.00000 -0.11121 -0.11132 3.14128 D19 -2.93987 -0.00170 0.00000 0.02236 0.02468 -2.91518 D20 0.00733 -0.00081 0.00000 0.02503 0.02680 0.03413 D21 -1.04483 -0.00049 0.00000 0.03338 0.03487 -1.00997 D22 1.90236 0.00040 0.00000 0.03605 0.03699 1.93935 D23 -0.91829 -0.00063 0.00000 0.07459 0.07559 -0.84270 D24 2.02891 0.00026 0.00000 0.07726 0.07771 2.10662 D25 0.67199 -0.00019 0.00000 0.03770 0.03858 0.71057 D26 -2.66400 0.00070 0.00000 0.04037 0.04070 -2.62330 D27 -1.33662 -0.00030 0.00000 -0.07086 -0.07242 -1.40904 D28 0.79354 0.00005 0.00000 -0.10090 -0.10283 0.69071 D29 2.83910 -0.00068 0.00000 -0.11248 -0.11304 2.72605 D30 -1.31393 -0.00033 0.00000 -0.14252 -0.14345 -1.45738 D31 0.14149 -0.00024 0.00000 0.10595 0.10581 0.24730 D32 -1.64916 -0.00091 0.00000 0.03497 0.03640 -1.61277 D33 1.88740 0.00051 0.00000 0.12039 0.12032 2.00772 D34 0.25972 -0.00008 0.00000 0.17737 0.17347 0.43319 D35 -1.53093 -0.00074 0.00000 0.10639 0.10405 -1.42688 D36 2.00563 0.00067 0.00000 0.19181 0.18798 2.19361 D37 -1.67000 -0.00123 0.00000 0.07845 0.07784 -1.59216 D38 2.82253 -0.00189 0.00000 0.00747 0.00842 2.83096 D39 0.07591 -0.00048 0.00000 0.09290 0.09235 0.16826 D40 1.96479 -0.00039 0.00000 0.03689 0.03609 2.00088 D41 0.17414 -0.00105 0.00000 -0.03409 -0.03333 0.14081 D42 -2.57249 0.00036 0.00000 0.05134 0.05060 -2.52189 Item Value Threshold Converged? Maximum Force 0.010684 0.000450 NO RMS Force 0.001931 0.000300 NO Maximum Displacement 0.209900 0.001800 NO RMS Displacement 0.056126 0.001200 NO Predicted change in Energy=-2.344927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195173 0.987568 -0.467395 2 6 0 1.563434 0.821727 -0.614136 3 6 0 0.443580 3.369899 -0.390942 4 6 0 -0.359083 2.250585 -0.333712 5 1 0 -0.462661 0.131045 -0.250828 6 1 0 -1.402750 2.368943 0.000548 7 1 0 0.013095 4.329480 -0.067603 8 1 0 2.012138 -0.180194 -0.543141 9 6 0 1.830331 3.047935 1.157410 10 1 0 2.517868 3.807057 0.766002 11 1 0 1.084993 3.404017 1.883663 12 6 0 2.200429 1.696217 1.183511 13 1 0 1.628359 1.021849 1.841119 14 1 0 2.172095 1.546376 -1.178883 15 1 0 1.269789 3.460891 -1.114191 16 1 0 3.226239 1.371579 0.966184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386065 0.000000 3 C 2.396467 2.792324 0.000000 4 C 1.385743 2.411710 1.378552 0.000000 5 H 1.101489 2.171197 3.366167 2.123688 0.000000 6 H 2.163452 3.401465 2.136378 1.102261 2.440316 7 H 3.370661 3.873833 1.100300 2.128645 4.229275 8 H 2.161196 1.100100 3.884160 3.402240 2.511364 9 C 3.091739 2.857554 2.103362 2.766360 3.968526 10 H 3.855607 3.424606 2.415015 3.450916 4.840513 11 H 3.486901 3.624380 2.363557 2.886609 4.202812 12 C 2.692346 2.098101 2.892513 3.026614 3.405751 13 H 2.717432 2.464252 3.449512 3.192117 3.089035 14 H 2.174098 1.102055 2.633221 2.759907 3.131515 15 H 2.773169 2.702123 1.101812 2.174214 3.851578 16 H 3.374904 2.358954 3.684869 3.913683 4.077748 6 7 8 9 10 6 H 0.000000 7 H 2.419290 0.000000 8 H 4.295946 4.955750 0.000000 9 C 3.500311 2.538772 3.653182 0.000000 10 H 4.245626 2.691043 4.227031 1.096437 0.000000 11 H 3.287304 2.410993 4.426685 1.099894 1.861381 12 C 3.851605 3.644694 2.556892 1.401712 2.175024 13 H 3.793414 4.146410 2.697570 2.147853 3.115203 14 H 3.853205 3.693493 1.846834 2.798169 3.002136 15 H 3.094746 1.851775 3.759611 2.375902 2.283125 16 H 4.832673 4.488005 2.481955 2.189816 2.544291 11 12 13 14 15 11 H 0.000000 12 C 2.156616 0.000000 13 H 2.443723 1.102036 0.000000 14 H 3.743235 2.367311 3.113067 0.000000 15 H 3.004083 3.042959 3.848552 2.117477 0.000000 16 H 3.091522 1.097682 1.855004 2.396473 3.538485 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 -1.265739 0.711687 -0.243543 2 6 0 -0.346391 1.383982 0.546390 3 6 0 -0.393288 -1.406605 0.459820 4 6 0 -1.274915 -0.672675 -0.304697 5 1 0 -1.873043 1.245899 -0.991259 6 1 0 -1.848647 -1.192321 -1.089414 7 1 0 -0.278089 -2.476214 0.228892 8 1 0 -0.228912 2.474073 0.456280 9 6 0 1.487301 -0.692491 -0.154641 10 1 0 1.989333 -1.114158 0.724185 11 1 0 1.434624 -1.346560 -1.037356 12 6 0 1.424726 0.695125 -0.342794 13 1 0 1.189206 1.064078 -1.354173 14 1 0 -0.015188 0.976087 1.515126 15 1 0 -0.157233 -1.136577 1.501622 16 1 0 1.997789 1.391557 0.282895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4438340 3.8363148 2.4635399 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 142.3039624023 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=883512. SCF Done: E(RAM1) = 0.113421688054 A.U. after 15 cycles Convg = 0.2749D-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 -0.006160062 -0.004774924 0.003185592 2 6 0.008313598 0.000822649 0.008204562 3 6 0.011556302 0.017040645 0.004873672 4 6 -0.004397278 -0.003973860 0.001979338 5 1 0.002418500 -0.003255228 -0.001708913 6 1 -0.000482078 -0.002799716 -0.000954896 7 1 0.001177579 0.002197641 -0.001078695 8 1 -0.001545110 -0.000010982 -0.000040812 9 6 -0.006574389 -0.012005690 -0.006909880 10 1 0.002277908 0.000184742 0.001041789 11 1 0.000673672 0.000748354 0.000625332 12 6 -0.008276799 0.005694314 -0.007518887 13 1 0.001568834 -0.000483120 -0.000706575 14 1 -0.001358313 -0.000369782 -0.001065309 15 1 -0.000346369 -0.001492848 0.000685606 16 1 0.001154006 0.002477805 -0.000611922 ------------------------------------------------------------------- Cartesian Forces: Max 0.017040645 RMS 0.004894953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015482520 RMS 0.002691629 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 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 --- -0.11792 -0.00616 0.00306 0.00672 0.00863 Eigenvalues --- 0.01183 0.01355 0.01488 0.01551 0.01976 Eigenvalues --- 0.02085 0.02256 0.02477 0.02677 0.03382 Eigenvalues --- 0.03952 0.04973 0.05092 0.05263 0.05638 Eigenvalues --- 0.06172 0.06862 0.07003 0.07390 0.08417 Eigenvalues --- 0.09595 0.11045 0.13449 0.28230 0.31199 Eigenvalues --- 0.31469 0.32529 0.33722 0.34717 0.37816 Eigenvalues --- 0.38576 0.39242 0.40132 0.40984 0.43843 Eigenvalues --- 0.44897 0.51616 Eigenvectors required to have negative eigenvalues: R5 R10 D37 R17 D38 1 -0.52796 -0.47886 -0.23769 0.23405 -0.18691 D33 D42 R14 D36 R1 1 0.17325 0.17011 -0.16202 0.15425 0.13285 RFO step: Lambda0=7.090355131D-04 Lambda=-7.03114612D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.715 Iteration 1 RMS(Cart)= 0.05541957 RMS(Int)= 0.00280990 Iteration 2 RMS(Cart)= 0.00269199 RMS(Int)= 0.00114351 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00114350 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61928 0.00237 0.00000 -0.00800 -0.00833 2.61096 R2 2.61867 0.00644 0.00000 0.03833 0.03815 2.65683 R3 2.08151 0.00075 0.00000 0.00199 0.00199 2.08350 R4 2.07889 -0.00062 0.00000 -0.00142 -0.00142 2.07747 R5 3.96484 -0.00663 0.00000 -0.05581 -0.05684 3.90799 R6 2.08258 -0.00045 0.00000 -0.00177 -0.00177 2.08081 R7 4.45778 -0.00238 0.00000 -0.08995 -0.08914 4.36864 R8 2.60509 0.01548 0.00000 0.02628 0.02641 2.63149 R9 2.07927 0.00097 0.00000 0.00003 0.00039 2.07966 R10 3.97478 -0.00568 0.00000 0.05714 0.05565 4.03042 R11 4.56372 -0.00195 0.00000 0.06003 0.06058 4.62430 R12 2.08212 -0.00083 0.00000 -0.00540 -0.00540 2.07672 R13 2.08297 -0.00013 0.00000 0.00019 0.00019 2.08316 R14 4.79758 -0.00011 0.00000 0.10074 0.10128 4.89886 R15 2.07197 0.00273 0.00000 0.01242 0.01317 2.08514 R16 2.07850 0.00020 0.00000 0.00121 0.00121 2.07971 R17 2.64885 -0.00815 0.00000 -0.06034 -0.06020 2.58865 R18 2.08255 -0.00094 0.00000 -0.00068 -0.00068 2.08186 R19 2.07432 0.00189 0.00000 0.00724 0.00710 2.08141 A1 2.11075 -0.00264 0.00000 -0.00923 -0.00943 2.10132 A2 2.11452 -0.00253 0.00000 -0.05947 -0.05916 2.05536 A3 2.03857 0.00513 0.00000 0.07041 0.07025 2.10882 A4 2.09992 -0.00122 0.00000 -0.00597 -0.00601 2.09391 A5 1.73060 -0.00117 0.00000 -0.05136 -0.05066 1.67994 A6 2.11856 0.00034 0.00000 -0.01498 -0.01429 2.10427 A7 2.21058 -0.00035 0.00000 -0.04306 -0.04341 2.16717 A8 1.77264 0.00122 0.00000 0.03690 0.03704 1.80968 A9 1.98960 0.00065 0.00000 0.00834 0.00704 1.99663 A10 1.45207 0.00138 0.00000 0.00988 0.01003 1.46209 A11 1.56812 0.00075 0.00000 0.05032 0.04887 1.61699 A12 1.37018 -0.00013 0.00000 0.07094 0.07098 1.44116 A13 2.05794 0.00251 0.00000 0.03449 0.03442 2.09236 A14 1.80188 -0.00446 0.00000 -0.04670 -0.04708 1.75480 A15 2.24874 -0.00363 0.00000 -0.06866 -0.07156 2.17718 A16 2.13047 -0.00072 0.00000 -0.02566 -0.02781 2.10267 A17 1.60820 0.00127 0.00000 0.06431 0.06529 1.67349 A18 1.99792 -0.00127 0.00000 0.01808 0.01836 2.01628 A19 1.57226 0.00075 0.00000 -0.03981 -0.04214 1.53012 A20 1.21904 0.00039 0.00000 -0.05803 -0.05982 1.15922 A21 2.09804 0.00055 0.00000 0.03469 0.03481 2.13285 A22 2.10114 -0.00316 0.00000 -0.01042 -0.01079 2.09035 A23 2.06770 0.00256 0.00000 -0.01766 -0.01824 2.04945 A24 1.56053 -0.00084 0.00000 -0.01619 -0.01725 1.54328 A25 1.91282 0.00256 0.00000 -0.00499 -0.00530 1.90753 A26 1.49784 0.00010 0.00000 0.04025 0.04036 1.53820 A27 1.23463 -0.00029 0.00000 -0.03898 -0.03739 1.19724 A28 2.32508 0.00299 0.00000 -0.02862 -0.02955 2.29552 A29 2.02250 -0.00017 0.00000 -0.02145 -0.02138 2.00112 A30 2.10452 -0.00176 0.00000 -0.01271 -0.01330 2.09121 A31 2.07011 0.00072 0.00000 0.04116 0.04185 2.11195 A32 1.88159 0.00385 0.00000 0.02977 0.02592 1.90751 A33 1.66957 -0.00338 0.00000 0.00801 0.00830 1.67787 A34 2.05348 0.00215 0.00000 0.04230 0.04208 2.09555 A35 2.12734 -0.00426 0.00000 -0.04152 -0.04029 2.08706 A36 2.00676 0.00113 0.00000 -0.00948 -0.01016 1.99659 D1 2.95441 -0.00048 0.00000 0.02938 0.02889 2.98330 D2 1.04786 -0.00072 0.00000 0.02140 0.01987 1.06773 D3 -0.61823 -0.00095 0.00000 -0.00302 -0.00379 -0.62202 D4 1.11631 -0.00111 0.00000 0.05513 0.05371 1.17002 D5 0.02959 -0.00087 0.00000 0.01137 0.01141 0.04101 D6 -1.87696 -0.00111 0.00000 0.00338 0.00240 -1.87456 D7 2.74014 -0.00135 0.00000 -0.02103 -0.02126 2.71888 D8 -1.80850 -0.00150 0.00000 0.03712 0.03623 -1.77226 D9 0.03892 -0.00079 0.00000 0.00252 0.00100 0.03993 D10 -2.90668 -0.00078 0.00000 -0.03484 -0.03552 -2.94220 D11 2.97280 -0.00128 0.00000 0.00468 0.00325 2.97606 D12 0.02720 -0.00127 0.00000 -0.03268 -0.03327 -0.00607 D13 -1.10435 -0.00243 0.00000 -0.10687 -0.10721 -1.21156 D14 1.01533 -0.00035 0.00000 -0.04772 -0.04777 0.96756 D15 3.01984 -0.00112 0.00000 -0.09450 -0.09414 2.92570 D16 -1.14367 0.00096 0.00000 -0.03534 -0.03469 -1.17836 D17 1.02160 -0.00206 0.00000 -0.11763 -0.11881 0.90279 D18 3.14128 0.00002 0.00000 -0.05847 -0.05936 3.08191 D19 -2.91518 0.00008 0.00000 0.00824 0.01001 -2.90517 D20 0.03413 -0.00056 0.00000 0.04555 0.04637 0.08050 D21 -1.00997 0.00149 0.00000 0.02822 0.02991 -0.98006 D22 1.93935 0.00085 0.00000 0.06553 0.06627 2.00562 D23 -0.84270 0.00141 0.00000 0.08463 0.08164 -0.76106 D24 2.10662 0.00077 0.00000 0.12194 0.11800 2.22462 D25 0.71057 -0.00083 0.00000 -0.06037 -0.05827 0.65230 D26 -2.62330 -0.00147 0.00000 -0.02306 -0.02191 -2.64521 D27 -1.40904 -0.00043 0.00000 -0.14051 -0.13972 -1.54876 D28 0.69071 0.00051 0.00000 -0.10364 -0.10257 0.58814 D29 2.72605 0.00080 0.00000 -0.09539 -0.09611 2.62995 D30 -1.45738 0.00174 0.00000 -0.05852 -0.05896 -1.51634 D31 0.24730 -0.00100 0.00000 0.10891 0.11115 0.35845 D32 -1.61277 -0.00036 0.00000 0.05916 0.06043 -1.55234 D33 2.00772 0.00156 0.00000 0.08112 0.08198 2.08970 D34 0.43319 -0.00197 0.00000 0.13939 0.13909 0.57228 D35 -1.42688 -0.00133 0.00000 0.08963 0.08837 -1.33850 D36 2.19361 0.00059 0.00000 0.11160 0.10992 2.30353 D37 -1.59216 -0.00313 0.00000 0.11710 0.11869 -1.47347 D38 2.83096 -0.00249 0.00000 0.06735 0.06797 2.89893 D39 0.16826 -0.00057 0.00000 0.08931 0.08952 0.25778 D40 2.00088 -0.00011 0.00000 0.10495 0.10567 2.10655 D41 0.14081 0.00053 0.00000 0.05520 0.05495 0.19576 D42 -2.52189 0.00245 0.00000 0.07717 0.07650 -2.44539 Item Value Threshold Converged? Maximum Force 0.015483 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.205045 0.001800 NO RMS Displacement 0.055337 0.001200 NO Predicted change in Energy=-3.242139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223304 0.970850 -0.449540 2 6 0 1.587685 0.830030 -0.615719 3 6 0 0.411439 3.412650 -0.380886 4 6 0 -0.348428 2.247804 -0.311124 5 1 0 -0.364749 0.062563 -0.237874 6 1 0 -1.399262 2.345393 0.007355 7 1 0 -0.020213 4.369506 -0.050401 8 1 0 2.045896 -0.168400 -0.573874 9 6 0 1.850148 3.032150 1.146926 10 1 0 2.582130 3.728759 0.703705 11 1 0 1.158945 3.491229 1.869876 12 6 0 2.124149 1.690565 1.186612 13 1 0 1.519854 1.022328 1.820627 14 1 0 2.160167 1.569209 -1.197387 15 1 0 1.249094 3.490133 -1.088010 16 1 0 3.152869 1.340204 1.007322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381659 0.000000 3 C 2.449999 2.847565 0.000000 4 C 1.405933 2.418966 1.392526 0.000000 5 H 1.102540 2.131613 3.441802 2.186529 0.000000 6 H 2.175050 3.406817 2.137383 1.102363 2.518267 7 H 3.430667 3.928462 1.100508 2.162712 4.324767 8 H 2.152949 1.099350 3.941143 3.411725 2.444882 9 C 3.073154 2.832867 2.132808 2.752243 3.954982 10 H 3.807899 3.336530 2.447072 3.436753 4.797047 11 H 3.550692 3.666603 2.372945 2.928316 4.303487 12 C 2.609251 2.068021 2.890675 2.944039 3.297600 13 H 2.614832 2.444865 3.433494 3.088143 2.951323 14 H 2.160728 1.101117 2.668894 2.745724 3.092871 15 H 2.794043 2.722839 1.098952 2.167721 3.882713 16 H 3.292601 2.311783 3.706426 3.849821 3.944176 6 7 8 9 10 6 H 0.000000 7 H 2.449928 0.000000 8 H 4.304195 5.013524 0.000000 9 C 3.511256 2.592366 3.639092 0.000000 10 H 4.272011 2.784137 4.136134 1.103407 0.000000 11 H 3.365463 2.418522 4.489040 1.100533 1.855217 12 C 3.772780 3.647631 2.561482 1.369854 2.144103 13 H 3.682349 4.132330 2.725471 2.145309 3.114596 14 H 3.837108 3.729785 1.849625 2.780667 2.907896 15 H 3.086105 1.860395 3.779430 2.359227 2.245923 16 H 4.767834 4.512638 2.449787 2.139919 2.474494 11 12 13 14 15 11 H 0.000000 12 C 2.154265 0.000000 13 H 2.495626 1.101675 0.000000 14 H 3.755623 2.387358 3.133287 0.000000 15 H 2.959260 3.029533 3.824074 2.128841 0.000000 16 H 3.057228 1.101437 1.851823 2.428713 3.554852 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 -1.311669 0.601556 -0.240213 2 6 0 -0.475748 1.341302 0.574031 3 6 0 -0.241489 -1.493608 0.443521 4 6 0 -1.175633 -0.795637 -0.317623 5 1 0 -1.944520 1.148266 -0.958685 6 1 0 -1.711595 -1.355118 -1.101799 7 1 0 -0.008754 -2.541354 0.200247 8 1 0 -0.485932 2.439224 0.518948 9 6 0 1.554892 -0.501404 -0.137355 10 1 0 2.078204 -0.794981 0.788638 11 1 0 1.648399 -1.220465 -0.965232 12 6 0 1.284804 0.819922 -0.377459 13 1 0 0.976084 1.146239 -1.383390 14 1 0 -0.133288 0.937472 1.539485 15 1 0 -0.023511 -1.187597 1.476254 16 1 0 1.793968 1.595534 0.216125 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3558738 3.9321971 2.4872251 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 142.4389333316 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=883512. SCF Done: E(RAM1) = 0.114797875031 A.U. after 14 cycles Convg = 0.9680D-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 -0.011678708 0.014471152 0.002226137 2 6 0.006150530 0.002552314 0.000841173 3 6 0.001674175 -0.011499698 0.003629020 4 6 0.004412046 -0.004084064 -0.001674821 5 1 -0.003651114 0.003733659 -0.000397360 6 1 0.000414136 -0.003746822 0.000484321 7 1 0.000383453 -0.001571540 -0.001513019 8 1 0.000111384 -0.000064968 0.001062951 9 6 -0.009471332 0.023188233 -0.004662431 10 1 -0.000263592 -0.000820660 0.002192466 11 1 -0.000946713 -0.000939915 -0.000707863 12 6 0.009248597 -0.022272972 -0.001152305 13 1 0.000388707 0.000493770 0.000527976 14 1 0.001290109 0.000361658 0.000394511 15 1 0.000538409 0.000890815 -0.000695534 16 1 0.001399912 -0.000690964 -0.000555221 ------------------------------------------------------------------- Cartesian Forces: Max 0.023188233 RMS 0.006254601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018707484 RMS 0.003331477 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 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 --- -0.11574 -0.00640 0.00285 0.00715 0.00894 Eigenvalues --- 0.01189 0.01358 0.01485 0.01550 0.02015 Eigenvalues --- 0.02068 0.02256 0.02461 0.02668 0.03488 Eigenvalues --- 0.04040 0.04874 0.05049 0.05219 0.05713 Eigenvalues --- 0.06295 0.06955 0.07349 0.07562 0.08476 Eigenvalues --- 0.09639 0.11014 0.13487 0.29796 0.31305 Eigenvalues --- 0.31952 0.32495 0.33766 0.34680 0.37884 Eigenvalues --- 0.38602 0.39563 0.40137 0.41084 0.44261 Eigenvalues --- 0.44891 0.51642 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D37 D33 1 -0.54117 -0.46961 0.22226 -0.21426 0.18986 D42 D36 D38 R14 R1 1 0.18593 0.17738 -0.17485 -0.14815 0.12576 RFO step: Lambda0=9.019052148D-04 Lambda=-6.41106831D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.05489608 RMS(Int)= 0.00210672 Iteration 2 RMS(Cart)= 0.00195943 RMS(Int)= 0.00072106 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00072105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61096 0.01003 0.00000 0.01937 0.02069 2.63165 R2 2.65683 -0.01683 0.00000 -0.02913 -0.02848 2.62835 R3 2.08350 -0.00120 0.00000 -0.00051 -0.00051 2.08299 R4 2.07747 0.00015 0.00000 0.00016 0.00016 2.07763 R5 3.90799 -0.00427 0.00000 -0.05802 -0.05929 3.84870 R6 2.08081 0.00071 0.00000 0.00066 0.00066 2.08147 R7 4.36864 0.00154 0.00000 -0.00616 -0.00489 4.36374 R8 2.63149 -0.00640 0.00000 -0.02604 -0.02667 2.60482 R9 2.07966 -0.00037 0.00000 -0.00234 -0.00178 2.07788 R10 4.03042 -0.00185 0.00000 0.13810 0.13704 4.16746 R11 4.62430 0.00026 0.00000 0.07779 0.07750 4.70180 R12 2.07672 0.00092 0.00000 0.00107 0.00107 2.07779 R13 2.08316 -0.00059 0.00000 0.00147 0.00147 2.08464 R14 4.89886 -0.00225 0.00000 0.12666 0.12674 5.02560 R15 2.08514 -0.00219 0.00000 -0.01318 -0.01262 2.07251 R16 2.07971 -0.00026 0.00000 -0.00478 -0.00478 2.07492 R17 2.58865 0.01871 0.00000 0.03535 0.03506 2.62371 R18 2.08186 -0.00021 0.00000 -0.00155 -0.00155 2.08031 R19 2.08141 0.00023 0.00000 0.00224 0.00205 2.08347 A1 2.10132 0.00213 0.00000 0.00373 0.00474 2.10606 A2 2.05536 0.00391 0.00000 0.06008 0.05957 2.11492 A3 2.10882 -0.00577 0.00000 -0.06157 -0.06220 2.04662 A4 2.09391 0.00131 0.00000 -0.00146 -0.00189 2.09202 A5 1.67994 0.00169 0.00000 0.03688 0.03714 1.71709 A6 2.10427 -0.00141 0.00000 -0.01550 -0.01521 2.08906 A7 2.16717 0.00189 0.00000 0.03193 0.03059 2.19776 A8 1.80968 -0.00227 0.00000 -0.01066 -0.01083 1.79885 A9 1.99663 0.00008 0.00000 0.00475 0.00456 2.00120 A10 1.46209 -0.00157 0.00000 -0.03581 -0.03481 1.42728 A11 1.61699 0.00039 0.00000 -0.00126 -0.00131 1.61568 A12 1.44116 -0.00037 0.00000 0.03200 0.03210 1.47326 A13 2.09236 -0.00132 0.00000 0.02217 0.02201 2.11437 A14 1.75480 0.00383 0.00000 -0.00330 -0.00358 1.75122 A15 2.17718 0.00334 0.00000 -0.03141 -0.03303 2.14415 A16 2.10267 0.00063 0.00000 -0.00400 -0.00552 2.09714 A17 1.67349 -0.00028 0.00000 0.03143 0.03206 1.70554 A18 2.01628 -0.00045 0.00000 0.00337 0.00347 2.01975 A19 1.53012 -0.00086 0.00000 -0.05586 -0.05640 1.47372 A20 1.15922 -0.00039 0.00000 -0.06543 -0.06557 1.09364 A21 2.13285 0.00020 0.00000 -0.00290 -0.00378 2.12907 A22 2.09035 -0.00385 0.00000 -0.05088 -0.05056 2.03979 A23 2.04945 0.00383 0.00000 0.05504 0.05553 2.10498 A24 1.54328 0.00005 0.00000 -0.03581 -0.03495 1.50833 A25 1.90753 -0.00146 0.00000 0.01523 0.01421 1.92173 A26 1.53820 0.00125 0.00000 0.00828 0.00847 1.54667 A27 1.19724 0.00014 0.00000 -0.03935 -0.03835 1.15889 A28 2.29552 -0.00121 0.00000 -0.00603 -0.00726 2.28827 A29 2.00112 0.00025 0.00000 0.00715 0.00693 2.00804 A30 2.09121 -0.00017 0.00000 -0.00682 -0.00680 2.08442 A31 2.11195 -0.00011 0.00000 0.01690 0.01633 2.12829 A32 1.90751 -0.00574 0.00000 -0.06105 -0.06253 1.84499 A33 1.67787 0.00290 0.00000 0.06269 0.06161 1.73948 A34 2.09555 -0.00129 0.00000 -0.03277 -0.03128 2.06427 A35 2.08706 0.00093 0.00000 0.01533 0.01520 2.10226 A36 1.99659 0.00072 0.00000 0.00979 0.00860 2.00519 D1 2.98330 0.00136 0.00000 0.03990 0.03942 3.02272 D2 1.06773 0.00256 0.00000 0.02910 0.02863 1.09636 D3 -0.62202 0.00133 0.00000 0.01096 0.01092 -0.61110 D4 1.17002 0.00106 0.00000 0.06797 0.06795 1.23797 D5 0.04101 0.00049 0.00000 0.03445 0.03408 0.07508 D6 -1.87456 0.00169 0.00000 0.02365 0.02328 -1.85128 D7 2.71888 0.00046 0.00000 0.00551 0.00557 2.72445 D8 -1.77226 0.00019 0.00000 0.06252 0.06260 -1.70966 D9 0.03993 0.00102 0.00000 0.03211 0.03256 0.07248 D10 -2.94220 -0.00068 0.00000 0.01779 0.01882 -2.92338 D11 2.97606 0.00307 0.00000 0.05198 0.05142 3.02748 D12 -0.00607 0.00137 0.00000 0.03766 0.03769 0.03161 D13 -1.21156 0.00392 0.00000 -0.04863 -0.04883 -1.26039 D14 0.96756 0.00178 0.00000 -0.07691 -0.07830 0.88926 D15 2.92570 0.00257 0.00000 -0.05732 -0.05713 2.86857 D16 -1.17836 0.00043 0.00000 -0.08559 -0.08661 -1.26497 D17 0.90279 0.00276 0.00000 -0.06010 -0.05970 0.84309 D18 3.08191 0.00061 0.00000 -0.08837 -0.08918 2.99273 D19 -2.90517 -0.00288 0.00000 0.02651 0.02731 -2.87786 D20 0.08050 -0.00187 0.00000 0.03144 0.03216 0.11266 D21 -0.98006 -0.00106 0.00000 0.03516 0.03606 -0.94400 D22 2.00562 -0.00006 0.00000 0.04009 0.04090 2.04652 D23 -0.76106 -0.00114 0.00000 0.06972 0.06910 -0.69196 D24 2.22462 -0.00013 0.00000 0.07466 0.07394 2.29856 D25 0.65230 0.00036 0.00000 -0.03371 -0.03346 0.61884 D26 -2.64521 0.00136 0.00000 -0.02878 -0.02862 -2.67383 D27 -1.54876 0.00087 0.00000 -0.08006 -0.08097 -1.62973 D28 0.58814 0.00049 0.00000 -0.07321 -0.07473 0.51341 D29 2.62995 0.00015 0.00000 -0.06505 -0.06549 2.56446 D30 -1.51634 -0.00023 0.00000 -0.05820 -0.05925 -1.57559 D31 0.35845 -0.00021 0.00000 0.07048 0.06981 0.42826 D32 -1.55234 0.00102 0.00000 0.05347 0.05296 -1.49938 D33 2.08970 0.00001 0.00000 0.06784 0.06702 2.15672 D34 0.57228 -0.00060 0.00000 0.08957 0.08867 0.66096 D35 -1.33850 0.00064 0.00000 0.07256 0.07182 -1.26669 D36 2.30353 -0.00037 0.00000 0.08693 0.08588 2.38942 D37 -1.47347 -0.00120 0.00000 0.09067 0.09070 -1.38277 D38 2.89893 0.00003 0.00000 0.07366 0.07384 2.97277 D39 0.25778 -0.00098 0.00000 0.08803 0.08791 0.34569 D40 2.10655 -0.00118 0.00000 0.04360 0.04298 2.14953 D41 0.19576 0.00005 0.00000 0.02659 0.02612 0.22188 D42 -2.44539 -0.00096 0.00000 0.04096 0.04019 -2.40520 Item Value Threshold Converged? Maximum Force 0.018707 0.000450 NO RMS Force 0.003331 0.000300 NO Maximum Displacement 0.168761 0.001800 NO RMS Displacement 0.055415 0.001200 NO Predicted change in Energy=-2.192799D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.226176 0.994849 -0.459598 2 6 0 1.607734 0.878234 -0.590181 3 6 0 0.356903 3.412344 -0.394040 4 6 0 -0.370575 2.243708 -0.322702 5 1 0 -0.406668 0.110424 -0.279873 6 1 0 -1.429313 2.259192 -0.013254 7 1 0 -0.064438 4.366631 -0.046395 8 1 0 2.076113 -0.116428 -0.584827 9 6 0 1.898071 3.012899 1.131972 10 1 0 2.618133 3.658221 0.614401 11 1 0 1.234621 3.529388 1.838147 12 6 0 2.142896 1.648924 1.217459 13 1 0 1.499266 1.043755 1.874261 14 1 0 2.170684 1.648340 -1.140864 15 1 0 1.210931 3.490232 -1.082159 16 1 0 3.162494 1.254262 1.075263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392607 0.000000 3 C 2.421914 2.832801 0.000000 4 C 1.390863 2.418630 1.378413 0.000000 5 H 1.102271 2.177990 3.390981 2.134020 0.000000 6 H 2.130358 3.385785 2.159936 1.103142 2.394596 7 H 3.409414 3.906504 1.099567 2.162606 4.276322 8 H 2.161687 1.099437 3.929926 3.409580 2.511705 9 C 3.066081 2.758061 2.205327 2.802585 3.966042 10 H 3.737443 3.193783 2.488086 3.436769 4.747211 11 H 3.566578 3.614499 2.401405 2.983102 4.343864 12 C 2.629478 2.036645 2.982675 3.007225 3.333057 13 H 2.658956 2.472374 3.472808 3.124554 3.023902 14 H 2.161548 1.101467 2.638041 2.735298 3.122377 15 H 2.753953 2.687383 1.099517 2.152152 3.831891 16 H 3.323411 2.309194 3.832429 3.926307 3.985433 6 7 8 9 10 6 H 0.000000 7 H 2.511031 0.000000 8 H 4.272971 4.996968 0.000000 9 C 3.598764 2.659432 3.573764 0.000000 10 H 4.328169 2.852137 3.997488 1.096726 0.000000 11 H 3.483910 2.437218 4.457677 1.098002 1.851555 12 C 3.827239 3.722309 2.523720 1.388408 2.151000 13 H 3.690064 4.144345 2.779549 2.141861 3.110393 14 H 3.821600 3.685477 1.852708 2.664981 2.705695 15 H 3.103048 1.862109 3.742175 2.366935 2.210600 16 H 4.824877 4.621477 2.411413 2.166746 2.507537 11 12 13 14 15 11 H 0.000000 12 C 2.178615 0.000000 13 H 2.499943 1.100854 0.000000 14 H 3.645417 2.358487 3.147587 0.000000 15 H 2.920664 3.089856 3.848221 2.077772 0.000000 16 H 3.078130 1.102523 1.857159 2.459716 3.669145 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 -0.962531 1.062246 -0.213682 2 6 0 0.134261 1.364121 0.589607 3 6 0 -0.878171 -1.275677 0.412949 4 6 0 -1.423248 -0.245530 -0.323061 5 1 0 -1.376740 1.803910 -0.916083 6 1 0 -2.149256 -0.452786 -1.127349 7 1 0 -1.070276 -2.325977 0.150241 8 1 0 0.556917 2.379027 0.580204 9 6 0 1.251424 -1.056672 -0.116511 10 1 0 1.563416 -1.480558 0.845669 11 1 0 1.059251 -1.792623 -0.908380 12 6 0 1.538151 0.271483 -0.401936 13 1 0 1.364446 0.633854 -1.426823 14 1 0 0.292907 0.808896 1.527576 15 1 0 -0.530716 -1.096682 1.440652 16 1 0 2.330731 0.803113 0.150099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4374837 3.8230206 2.4669447 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 142.2968032757 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=883512. SCF Done: E(RAM1) = 0.115623756938 A.U. after 15 cycles Convg = 0.6381D-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 0.003271168 -0.003261488 -0.000845825 2 6 -0.005592549 -0.000935170 0.003719719 3 6 0.008487744 0.000264706 0.005590865 4 6 -0.006218433 0.001060401 0.001074423 5 1 0.003098842 -0.001429380 -0.000830452 6 1 0.000155718 0.002647605 0.000906168 7 1 -0.000039300 -0.001735660 -0.001642776 8 1 -0.000387541 -0.000104809 0.000957700 9 6 -0.004841650 0.001113286 -0.003323013 10 1 0.002383363 0.001443812 0.001183485 11 1 -0.001719691 -0.002324220 -0.000808353 12 6 -0.000793108 0.002178925 -0.003622426 13 1 0.000833381 -0.001393717 0.000019633 14 1 0.001590521 -0.000583538 -0.000757086 15 1 0.000083354 0.002099076 -0.000608543 16 1 -0.000311819 0.000960170 -0.001013519 ------------------------------------------------------------------- Cartesian Forces: Max 0.008487744 RMS 0.002600686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006092492 RMS 0.001460773 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 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 --- -0.11556 -0.00556 0.00325 0.00798 0.00946 Eigenvalues --- 0.01281 0.01358 0.01507 0.01661 0.02004 Eigenvalues --- 0.02101 0.02257 0.02444 0.02766 0.03473 Eigenvalues --- 0.04033 0.04890 0.05030 0.05213 0.05673 Eigenvalues --- 0.06183 0.06979 0.07315 0.08165 0.08610 Eigenvalues --- 0.09726 0.11080 0.13508 0.30317 0.31347 Eigenvalues --- 0.32168 0.32721 0.33781 0.34996 0.37879 Eigenvalues --- 0.38600 0.39913 0.40154 0.41190 0.44329 Eigenvalues --- 0.45138 0.51712 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D37 D33 1 -0.53804 -0.46759 0.22449 -0.21216 0.19228 D42 D36 D38 R14 R1 1 0.18842 0.17908 -0.17545 -0.15027 0.12702 RFO step: Lambda0=1.918040407D-04 Lambda=-6.17552916D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.06811229 RMS(Int)= 0.00395911 Iteration 2 RMS(Cart)= 0.00371937 RMS(Int)= 0.00169145 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00169144 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00169144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63165 -0.00387 0.00000 -0.00429 -0.00280 2.62884 R2 2.62835 0.00609 0.00000 -0.00597 -0.00479 2.62356 R3 2.08299 -0.00077 0.00000 -0.00038 -0.00038 2.08261 R4 2.07763 -0.00007 0.00000 -0.00012 -0.00012 2.07751 R5 3.84870 -0.00252 0.00000 0.08206 0.07919 3.92789 R6 2.08147 0.00078 0.00000 -0.00108 -0.00108 2.08039 R7 4.36374 -0.00100 0.00000 0.04900 0.05144 4.41519 R8 2.60482 0.00341 0.00000 0.00730 0.00704 2.61187 R9 2.07788 -0.00119 0.00000 -0.00507 -0.00308 2.07480 R10 4.16746 -0.00424 0.00000 -0.07492 -0.07773 4.08973 R11 4.70180 -0.00075 0.00000 -0.09864 -0.09831 4.60349 R12 2.07779 0.00059 0.00000 0.00064 0.00064 2.07842 R13 2.08464 0.00014 0.00000 -0.00144 -0.00144 2.08320 R14 5.02560 -0.00122 0.00000 -0.12025 -0.12020 4.90540 R15 2.07251 0.00236 0.00000 -0.00322 -0.00221 2.07030 R16 2.07492 -0.00057 0.00000 0.00299 0.00299 2.07791 R17 2.62371 -0.00099 0.00000 -0.00247 -0.00343 2.62028 R18 2.08031 0.00029 0.00000 -0.00074 -0.00074 2.07957 R19 2.08347 0.00013 0.00000 -0.00340 -0.00333 2.08014 A1 2.10606 -0.00044 0.00000 0.00470 0.00465 2.11070 A2 2.11492 -0.00311 0.00000 -0.01179 -0.01180 2.10313 A3 2.04662 0.00348 0.00000 0.00619 0.00605 2.05267 A4 2.09202 -0.00034 0.00000 0.00110 0.00079 2.09281 A5 1.71709 -0.00043 0.00000 -0.00113 -0.00090 1.71618 A6 2.08906 0.00089 0.00000 0.01343 0.01383 2.10289 A7 2.19776 -0.00022 0.00000 0.00851 0.00436 2.20212 A8 1.79885 0.00007 0.00000 -0.00749 -0.00731 1.79154 A9 2.00120 -0.00038 0.00000 0.00223 0.00174 2.00294 A10 1.42728 0.00023 0.00000 0.03605 0.03778 1.46506 A11 1.61568 0.00009 0.00000 -0.02707 -0.02805 1.58763 A12 1.47326 -0.00054 0.00000 -0.07967 -0.07867 1.39458 A13 2.11437 -0.00157 0.00000 0.00094 0.00007 2.11444 A14 1.75122 -0.00072 0.00000 -0.00246 -0.00271 1.74851 A15 2.14415 0.00034 0.00000 0.03995 0.03621 2.18036 A16 2.09714 0.00209 0.00000 -0.00248 -0.00366 2.09348 A17 1.70554 0.00129 0.00000 -0.08356 -0.08244 1.62311 A18 2.01975 -0.00103 0.00000 -0.00769 -0.00570 2.01405 A19 1.47372 0.00054 0.00000 0.06089 0.05925 1.53297 A20 1.09364 -0.00001 0.00000 0.08554 0.08658 1.18022 A21 2.12907 -0.00064 0.00000 -0.00426 -0.00591 2.12316 A22 2.03979 0.00320 0.00000 0.00470 0.00518 2.04497 A23 2.10498 -0.00265 0.00000 -0.00350 -0.00274 2.10224 A24 1.50833 -0.00041 0.00000 0.04558 0.04586 1.55419 A25 1.92173 0.00019 0.00000 0.00762 0.00525 1.92698 A26 1.54667 0.00067 0.00000 -0.06813 -0.06725 1.47943 A27 1.15889 0.00015 0.00000 0.06410 0.06662 1.22551 A28 2.28827 -0.00011 0.00000 0.04574 0.04075 2.32902 A29 2.00804 0.00043 0.00000 -0.00148 -0.00141 2.00663 A30 2.08442 0.00035 0.00000 0.00440 0.00530 2.08971 A31 2.12829 -0.00107 0.00000 -0.01686 -0.01805 2.11024 A32 1.84499 0.00207 0.00000 0.03975 0.03336 1.87834 A33 1.73948 -0.00235 0.00000 -0.05564 -0.05362 1.68587 A34 2.06427 0.00069 0.00000 0.00785 0.00937 2.07364 A35 2.10226 -0.00118 0.00000 -0.00203 -0.00103 2.10123 A36 2.00519 0.00023 0.00000 0.00627 0.00435 2.00954 D1 3.02272 -0.00089 0.00000 -0.03271 -0.03415 2.98857 D2 1.09636 -0.00056 0.00000 -0.02329 -0.02499 1.07137 D3 -0.61110 -0.00061 0.00000 0.00610 0.00552 -0.60557 D4 1.23797 -0.00076 0.00000 -0.09200 -0.09335 1.14463 D5 0.07508 -0.00088 0.00000 -0.02786 -0.02818 0.04690 D6 -1.85128 -0.00056 0.00000 -0.01844 -0.01902 -1.87029 D7 2.72445 -0.00061 0.00000 0.01095 0.01149 2.73595 D8 -1.70966 -0.00075 0.00000 -0.08715 -0.08738 -1.79704 D9 0.07248 -0.00085 0.00000 -0.01445 -0.01412 0.05837 D10 -2.92338 -0.00002 0.00000 0.00949 0.01082 -2.91256 D11 3.02748 -0.00155 0.00000 -0.02105 -0.02185 3.00563 D12 0.03161 -0.00072 0.00000 0.00288 0.00309 0.03470 D13 -1.26039 -0.00032 0.00000 0.11777 0.11749 -1.14290 D14 0.88926 0.00020 0.00000 0.11698 0.11590 1.00516 D15 2.86857 0.00019 0.00000 0.11947 0.11936 2.98793 D16 -1.26497 0.00070 0.00000 0.11868 0.11776 -1.14720 D17 0.84309 0.00055 0.00000 0.12597 0.12615 0.96924 D18 2.99273 0.00106 0.00000 0.12518 0.12456 3.11729 D19 -2.87786 -0.00113 0.00000 -0.01959 -0.01721 -2.89507 D20 0.11266 -0.00150 0.00000 -0.04374 -0.04232 0.07034 D21 -0.94400 0.00016 0.00000 -0.05692 -0.05384 -0.99784 D22 2.04652 -0.00021 0.00000 -0.08106 -0.07895 1.96757 D23 -0.69196 -0.00046 0.00000 -0.11167 -0.11270 -0.80465 D24 2.29856 -0.00084 0.00000 -0.13581 -0.13780 2.16076 D25 0.61884 0.00075 0.00000 0.01246 0.01329 0.63213 D26 -2.67383 0.00037 0.00000 -0.01168 -0.01182 -2.68564 D27 -1.62973 0.00248 0.00000 0.13898 0.13705 -1.49268 D28 0.51341 0.00119 0.00000 0.14006 0.13747 0.65088 D29 2.56446 0.00027 0.00000 0.13208 0.13077 2.69523 D30 -1.57559 -0.00102 0.00000 0.13317 0.13119 -1.44440 D31 0.42826 -0.00095 0.00000 -0.14218 -0.14132 0.28694 D32 -1.49938 0.00022 0.00000 -0.10404 -0.10197 -1.60135 D33 2.15672 0.00069 0.00000 -0.13179 -0.13138 2.02535 D34 0.66096 -0.00112 0.00000 -0.19066 -0.19418 0.46677 D35 -1.26669 0.00004 0.00000 -0.15252 -0.15483 -1.42151 D36 2.38942 0.00052 0.00000 -0.18027 -0.18423 2.20518 D37 -1.38277 -0.00260 0.00000 -0.12907 -0.12860 -1.51137 D38 2.97277 -0.00144 0.00000 -0.09093 -0.08924 2.88352 D39 0.34569 -0.00096 0.00000 -0.11868 -0.11865 0.22704 D40 2.14953 -0.00184 0.00000 -0.08705 -0.08830 2.06123 D41 0.22188 -0.00068 0.00000 -0.04891 -0.04894 0.17294 D42 -2.40520 -0.00020 0.00000 -0.07666 -0.07835 -2.48355 Item Value Threshold Converged? Maximum Force 0.006092 0.000450 NO RMS Force 0.001461 0.000300 NO Maximum Displacement 0.210850 0.001800 NO RMS Displacement 0.067542 0.001200 NO Predicted change in Energy=-3.390256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.205533 0.995813 -0.457560 2 6 0 1.579674 0.837935 -0.606005 3 6 0 0.407482 3.405898 -0.411374 4 6 0 -0.358077 2.258083 -0.329204 5 1 0 -0.438437 0.125560 -0.251342 6 1 0 -1.407521 2.309201 0.004410 7 1 0 0.011644 4.377040 -0.086318 8 1 0 2.024013 -0.166656 -0.561494 9 6 0 1.839410 3.024446 1.165906 10 1 0 2.534385 3.748126 0.725978 11 1 0 1.126896 3.445907 1.889634 12 6 0 2.176170 1.679763 1.198405 13 1 0 1.600545 1.004469 1.849292 14 1 0 2.169492 1.578495 -1.167836 15 1 0 1.254199 3.452168 -1.111809 16 1 0 3.207619 1.358725 0.986924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391124 0.000000 3 C 2.418973 2.829550 0.000000 4 C 1.388329 2.418330 1.382141 0.000000 5 H 1.102072 2.169340 3.391431 2.135456 0.000000 6 H 2.130809 3.385346 2.160986 1.102381 2.402670 7 H 3.407068 3.905644 1.097936 2.164640 4.278421 8 H 2.160789 1.099373 3.924137 3.407004 2.499049 9 C 3.069291 2.826298 2.164194 2.766155 3.949774 10 H 3.794672 3.339890 2.436063 3.420522 4.787045 11 H 3.515849 3.637959 2.411181 2.922210 4.249559 12 C 2.663347 2.078552 2.949438 3.015037 3.369492 13 H 2.695867 2.461026 3.507259 3.186470 3.056565 14 H 2.168213 1.100895 2.648833 2.748409 3.122863 15 H 2.749804 2.682534 1.099854 2.153542 3.830370 16 H 3.351232 2.336418 3.739909 3.905794 4.043231 6 7 8 9 10 6 H 0.000000 7 H 2.509625 0.000000 8 H 4.269139 4.992053 0.000000 9 C 3.521819 2.595824 3.633335 0.000000 10 H 4.257909 2.723890 4.152539 1.095554 0.000000 11 H 3.356999 2.452587 4.456845 1.099585 1.851069 12 C 3.829446 3.689307 2.555320 1.386591 2.151658 13 H 3.762231 4.200646 2.713439 2.145781 3.108302 14 H 3.834464 3.695651 1.853205 2.765155 2.902925 15 H 3.104363 1.857676 3.740501 2.390273 2.259187 16 H 4.813342 4.525078 2.474936 2.163021 2.496112 11 12 13 14 15 11 H 0.000000 12 C 2.167496 0.000000 13 H 2.487286 1.100463 0.000000 14 H 3.731268 2.368417 3.123502 0.000000 15 H 3.004148 3.054266 3.857370 2.086037 0.000000 16 H 3.082308 1.100762 1.857918 2.401873 3.550075 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 -1.125089 0.895486 -0.243979 2 6 0 -0.116580 1.407246 0.566106 3 6 0 -0.643675 -1.370457 0.452566 4 6 0 -1.355231 -0.471554 -0.319429 5 1 0 -1.633410 1.540328 -0.979064 6 1 0 -2.007396 -0.828021 -1.133589 7 1 0 -0.660225 -2.445945 0.232306 8 1 0 0.147365 2.472756 0.505748 9 6 0 1.375308 -0.882336 -0.155035 10 1 0 1.773047 -1.340039 0.757408 11 1 0 1.264726 -1.567520 -1.007902 12 6 0 1.504123 0.484229 -0.351356 13 1 0 1.329994 0.894188 -1.357651 14 1 0 0.128059 0.925249 1.525169 15 1 0 -0.354496 -1.103696 1.479646 16 1 0 2.179199 1.077016 0.284690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3965485 3.8410980 2.4617328 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 142.2210194637 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=883512. SCF Done: E(RAM1) = 0.113550473051 A.U. after 15 cycles Convg = 0.2459D-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 0.006891640 -0.006442107 -0.000607746 2 6 -0.005503306 -0.000011070 0.003371348 3 6 0.005009523 -0.001638890 0.004474726 4 6 -0.004973284 0.005903519 0.001943405 5 1 0.001970374 -0.001366005 -0.000865957 6 1 -0.000330314 0.002422558 0.000103394 7 1 -0.001087863 -0.000609419 -0.001252880 8 1 -0.000383873 0.000311021 0.000726664 9 6 -0.004098308 -0.000017038 -0.002591317 10 1 0.002792680 0.001966239 0.000346694 11 1 -0.001407223 -0.001710867 -0.001574623 12 6 -0.001223461 0.000438042 -0.002754724 13 1 0.000798693 -0.000842803 -0.000162497 14 1 0.000612053 -0.000379720 -0.000469736 15 1 0.000876188 0.001497183 0.000174542 16 1 0.000056480 0.000479359 -0.000861292 ------------------------------------------------------------------- Cartesian Forces: Max 0.006891640 RMS 0.002568464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008730100 RMS 0.001455636 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 25 26 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 --- -0.10654 0.00140 0.00380 0.00786 0.00851 Eigenvalues --- 0.01236 0.01443 0.01509 0.01646 0.02000 Eigenvalues --- 0.02101 0.02262 0.02471 0.02945 0.03481 Eigenvalues --- 0.04020 0.05047 0.05155 0.05334 0.05746 Eigenvalues --- 0.06221 0.06976 0.07353 0.08303 0.08665 Eigenvalues --- 0.09820 0.11031 0.13529 0.30510 0.31439 Eigenvalues --- 0.32586 0.32998 0.34134 0.35550 0.37986 Eigenvalues --- 0.38897 0.40073 0.40325 0.41442 0.44845 Eigenvalues --- 0.45810 0.51833 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D37 D42 1 -0.55725 -0.44668 0.21786 -0.21391 0.20200 D33 D38 D36 R1 R14 1 0.18396 -0.17875 0.15987 0.14075 -0.13987 RFO step: Lambda0=9.685251539D-05 Lambda=-2.25975038D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05578928 RMS(Int)= 0.00258848 Iteration 2 RMS(Cart)= 0.00255232 RMS(Int)= 0.00108011 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00108011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62884 -0.00515 0.00000 -0.01855 -0.01794 2.61090 R2 2.62356 0.00873 0.00000 0.03328 0.03380 2.65736 R3 2.08261 -0.00023 0.00000 0.00190 0.00190 2.08451 R4 2.07751 -0.00041 0.00000 0.00032 0.00032 2.07783 R5 3.92789 -0.00268 0.00000 0.04622 0.04510 3.97299 R6 2.08039 0.00031 0.00000 -0.00001 -0.00001 2.08038 R7 4.41519 -0.00075 0.00000 0.06607 0.06742 4.48261 R8 2.61187 0.00052 0.00000 0.00172 0.00165 2.61352 R9 2.07480 -0.00038 0.00000 0.00151 0.00261 2.07741 R10 4.08973 -0.00388 0.00000 -0.05619 -0.05819 4.03155 R11 4.60349 -0.00064 0.00000 -0.07085 -0.07079 4.53270 R12 2.07842 0.00063 0.00000 0.00178 0.00178 2.08021 R13 2.08320 0.00046 0.00000 -0.00007 -0.00007 2.08313 R14 4.90540 -0.00034 0.00000 -0.03629 -0.03613 4.86927 R15 2.07030 0.00316 0.00000 0.00616 0.00711 2.07741 R16 2.07791 -0.00078 0.00000 -0.00046 -0.00046 2.07746 R17 2.62028 -0.00009 0.00000 -0.00994 -0.01044 2.60983 R18 2.07957 0.00000 0.00000 -0.00136 -0.00136 2.07821 R19 2.08014 0.00046 0.00000 0.00265 0.00249 2.08263 A1 2.11070 -0.00043 0.00000 -0.00157 -0.00162 2.10908 A2 2.10313 -0.00216 0.00000 -0.01426 -0.01430 2.08883 A3 2.05267 0.00259 0.00000 0.01849 0.01838 2.07105 A4 2.09281 -0.00028 0.00000 0.00834 0.00799 2.10080 A5 1.71618 -0.00029 0.00000 0.01707 0.01730 1.73348 A6 2.10289 0.00047 0.00000 0.01104 0.01138 2.11427 A7 2.20212 -0.00006 0.00000 0.01582 0.01396 2.21608 A8 1.79154 0.00001 0.00000 -0.00174 -0.00148 1.79006 A9 2.00294 -0.00010 0.00000 -0.00883 -0.00916 1.99377 A10 1.46506 0.00007 0.00000 0.02670 0.02701 1.49207 A11 1.58763 0.00013 0.00000 -0.04188 -0.04267 1.54496 A12 1.39458 -0.00026 0.00000 -0.07310 -0.07259 1.32199 A13 2.11444 -0.00150 0.00000 -0.01599 -0.01632 2.09812 A14 1.74851 -0.00071 0.00000 -0.00001 0.00001 1.74852 A15 2.18036 0.00037 0.00000 0.03261 0.02933 2.20969 A16 2.09348 0.00180 0.00000 0.01687 0.01676 2.11025 A17 1.62311 0.00135 0.00000 -0.04418 -0.04329 1.57982 A18 2.01405 -0.00064 0.00000 -0.00421 -0.00353 2.01053 A19 1.53297 -0.00016 0.00000 0.00298 0.00142 1.53439 A20 1.18022 -0.00079 0.00000 0.03010 0.03096 1.21118 A21 2.12316 -0.00081 0.00000 -0.02022 -0.02081 2.10235 A22 2.04497 0.00297 0.00000 0.02880 0.02889 2.07387 A23 2.10224 -0.00219 0.00000 -0.00977 -0.00945 2.09279 A24 1.55419 -0.00073 0.00000 -0.00721 -0.00755 1.54664 A25 1.92698 0.00051 0.00000 0.01468 0.01330 1.94028 A26 1.47943 0.00054 0.00000 -0.05839 -0.05719 1.42224 A27 1.22551 -0.00033 0.00000 0.02586 0.02793 1.25343 A28 2.32902 0.00028 0.00000 0.03460 0.03085 2.35987 A29 2.00663 0.00025 0.00000 0.01223 0.01210 2.01873 A30 2.08971 0.00011 0.00000 0.01094 0.01129 2.10101 A31 2.11024 -0.00056 0.00000 -0.02056 -0.02033 2.08991 A32 1.87834 0.00128 0.00000 0.00818 0.00416 1.88250 A33 1.68587 -0.00180 0.00000 -0.06394 -0.06221 1.62366 A34 2.07364 0.00075 0.00000 0.00747 0.00737 2.08101 A35 2.10123 -0.00102 0.00000 0.00524 0.00579 2.10702 A36 2.00954 0.00010 0.00000 0.00694 0.00594 2.01548 D1 2.98857 -0.00048 0.00000 -0.00166 -0.00236 2.98621 D2 1.07137 -0.00020 0.00000 -0.01393 -0.01528 1.05609 D3 -0.60557 -0.00028 0.00000 0.02276 0.02224 -0.58334 D4 1.14463 -0.00029 0.00000 -0.06144 -0.06233 1.08230 D5 0.04690 -0.00076 0.00000 -0.01953 -0.01945 0.02745 D6 -1.87029 -0.00048 0.00000 -0.03181 -0.03237 -1.90267 D7 2.73595 -0.00056 0.00000 0.00489 0.00514 2.74109 D8 -1.79704 -0.00057 0.00000 -0.07932 -0.07942 -1.87646 D9 0.05837 -0.00067 0.00000 -0.01206 -0.01221 0.04616 D10 -2.91256 -0.00026 0.00000 -0.00342 -0.00262 -2.91519 D11 3.00563 -0.00091 0.00000 0.00174 0.00111 3.00674 D12 0.03470 -0.00051 0.00000 0.01039 0.01070 0.04539 D13 -1.14290 -0.00039 0.00000 0.09336 0.09296 -1.04994 D14 1.00516 0.00007 0.00000 0.07539 0.07531 1.08047 D15 2.98793 0.00001 0.00000 0.07873 0.07840 3.06633 D16 -1.14720 0.00046 0.00000 0.06076 0.06075 -1.08645 D17 0.96924 0.00008 0.00000 0.09884 0.09843 1.06767 D18 3.11729 0.00054 0.00000 0.08086 0.08078 -3.08512 D19 -2.89507 -0.00110 0.00000 -0.03641 -0.03470 -2.92977 D20 0.07034 -0.00101 0.00000 -0.04168 -0.04072 0.02963 D21 -0.99784 0.00028 0.00000 -0.03262 -0.03007 -1.02791 D22 1.96757 0.00037 0.00000 -0.03790 -0.03608 1.93149 D23 -0.80465 -0.00020 0.00000 -0.09151 -0.09250 -0.89715 D24 2.16076 -0.00012 0.00000 -0.09678 -0.09851 2.06225 D25 0.63213 0.00007 0.00000 -0.02551 -0.02476 0.60737 D26 -2.68564 0.00015 0.00000 -0.03079 -0.03078 -2.71642 D27 -1.49268 0.00188 0.00000 0.14027 0.13958 -1.35309 D28 0.65088 0.00106 0.00000 0.11799 0.11697 0.76785 D29 2.69523 0.00012 0.00000 0.12255 0.12225 2.81748 D30 -1.44440 -0.00070 0.00000 0.10027 0.09964 -1.34476 D31 0.28694 -0.00082 0.00000 -0.12078 -0.11975 0.16719 D32 -1.60135 0.00017 0.00000 -0.05016 -0.04867 -1.65002 D33 2.02535 0.00052 0.00000 -0.09721 -0.09680 1.92855 D34 0.46677 -0.00080 0.00000 -0.17098 -0.17243 0.29434 D35 -1.42151 0.00018 0.00000 -0.10036 -0.10136 -1.52287 D36 2.20518 0.00054 0.00000 -0.14740 -0.14948 2.05570 D37 -1.51137 -0.00216 0.00000 -0.12017 -0.11945 -1.63082 D38 2.88352 -0.00117 0.00000 -0.04955 -0.04837 2.83515 D39 0.22704 -0.00082 0.00000 -0.09660 -0.09650 0.13053 D40 2.06123 -0.00168 0.00000 -0.13018 -0.13060 1.93062 D41 0.17294 -0.00069 0.00000 -0.05956 -0.05953 0.11341 D42 -2.48355 -0.00034 0.00000 -0.10661 -0.10766 -2.59121 Item Value Threshold Converged? Maximum Force 0.008730 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.192241 0.001800 NO RMS Displacement 0.055800 0.001200 NO Predicted change in Energy=-1.451193D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187989 0.991027 -0.442181 2 6 0 1.548989 0.813858 -0.600900 3 6 0 0.445206 3.398329 -0.420596 4 6 0 -0.362393 2.279712 -0.324651 5 1 0 -0.455582 0.119794 -0.233507 6 1 0 -1.406345 2.382901 0.013988 7 1 0 0.058050 4.386411 -0.133704 8 1 0 1.988687 -0.192440 -0.545916 9 6 0 1.804049 3.020914 1.180188 10 1 0 2.467263 3.811677 0.801584 11 1 0 1.025167 3.348878 1.883281 12 6 0 2.218467 1.703496 1.182496 13 1 0 1.688675 0.974924 1.813320 14 1 0 2.156678 1.542653 -1.159051 15 1 0 1.311801 3.413564 -1.099226 16 1 0 3.256327 1.439274 0.922481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381630 0.000000 3 C 2.421101 2.816085 0.000000 4 C 1.406215 2.424545 1.383013 0.000000 5 H 1.103076 2.152906 3.405175 2.163848 0.000000 6 H 2.165018 3.402055 2.155968 1.102343 2.467156 7 H 3.411843 3.899269 1.099319 2.156713 4.298581 8 H 2.157282 1.099542 3.910455 3.418781 2.483856 9 C 3.060094 2.847530 2.133402 2.739962 3.939666 10 H 3.833811 3.434692 2.398602 3.409146 4.821249 11 H 3.415860 3.587739 2.376268 2.818404 4.135262 12 C 2.696298 2.102417 2.930327 3.043740 3.415218 13 H 2.709170 2.423615 3.522710 3.237324 3.085221 14 H 2.166549 1.100892 2.630207 2.754124 3.115296 15 H 2.750154 2.657641 1.100799 2.165297 3.836930 16 H 3.387909 2.372096 3.680238 3.918776 4.105558 6 7 8 9 10 6 H 0.000000 7 H 2.486024 0.000000 8 H 4.297919 4.986296 0.000000 9 C 3.474725 2.576705 3.652283 0.000000 10 H 4.203159 2.647525 4.251793 1.099318 0.000000 11 H 3.215527 2.465769 4.401170 1.099344 1.861154 12 C 3.868625 3.687522 2.575806 1.381064 2.156716 13 H 3.846965 4.253008 2.649290 2.144818 3.110784 14 H 3.844109 3.680019 1.847892 2.789560 3.014801 15 H 3.112849 1.857568 3.710470 2.364786 2.259794 16 H 4.843170 4.475502 2.534875 2.162663 2.503106 11 12 13 14 15 11 H 0.000000 12 C 2.149964 0.000000 13 H 2.465927 1.099743 0.000000 14 H 3.714640 2.347878 3.062080 0.000000 15 H 2.996947 2.992095 3.817319 2.053705 0.000000 16 H 3.089952 1.102078 1.861920 2.356415 3.430205 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 -1.170016 0.845608 -0.257747 2 6 0 -0.199281 1.415021 0.543714 3 6 0 -0.558492 -1.377362 0.481289 4 6 0 -1.333244 -0.550078 -0.311230 5 1 0 -1.708069 1.469714 -0.991073 6 1 0 -1.958431 -0.981827 -1.109913 7 1 0 -0.542535 -2.461423 0.299466 8 1 0 0.020545 2.489974 0.471972 9 6 0 1.389861 -0.829830 -0.193643 10 1 0 1.832784 -1.351325 0.666800 11 1 0 1.223464 -1.445225 -1.089276 12 6 0 1.508342 0.540662 -0.316331 13 1 0 1.327590 1.009953 -1.294354 14 1 0 0.085748 0.958603 1.504132 15 1 0 -0.251699 -1.067152 1.491935 16 1 0 2.147584 1.114584 0.374002 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3958766 3.8461818 2.4588080 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 142.2421063348 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=883512. SCF Done: E(RAM1) = 0.112443439037 A.U. after 13 cycles Convg = 0.5014D-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 -0.003944363 0.005687998 0.001443479 2 6 -0.000486304 -0.001325193 -0.002399351 3 6 -0.002874622 -0.002255735 -0.000109859 4 6 0.005880118 -0.004475661 -0.000138863 5 1 0.000423903 0.001438872 -0.000117257 6 1 0.000963454 -0.000677145 -0.000761279 7 1 -0.000012937 -0.000450312 -0.000966715 8 1 -0.000742384 0.000191866 0.001026926 9 6 -0.000039193 0.001029987 0.001699927 10 1 0.001123260 0.000113300 0.001561473 11 1 -0.000433353 0.000510634 -0.000178382 12 6 0.000529521 -0.000179763 -0.000236757 13 1 0.001235510 -0.000722965 0.000793939 14 1 0.000304876 -0.000197754 -0.000965847 15 1 -0.000331608 0.000796835 -0.000044971 16 1 -0.001595879 0.000515037 -0.000606462 ------------------------------------------------------------------- Cartesian Forces: Max 0.005880118 RMS 0.001761453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007409706 RMS 0.001020146 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 24 25 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 --- -0.10638 -0.00314 0.00302 0.00772 0.01160 Eigenvalues --- 0.01198 0.01436 0.01537 0.01734 0.02012 Eigenvalues --- 0.02101 0.02270 0.02491 0.03031 0.03482 Eigenvalues --- 0.03870 0.05048 0.05171 0.05335 0.05802 Eigenvalues --- 0.06131 0.06943 0.07337 0.08314 0.08716 Eigenvalues --- 0.09853 0.11167 0.13498 0.30529 0.31427 Eigenvalues --- 0.32694 0.33003 0.34161 0.35584 0.37998 Eigenvalues --- 0.38901 0.40075 0.40354 0.41502 0.44926 Eigenvalues --- 0.46318 0.51823 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D37 D42 1 -0.56336 -0.44558 0.21462 -0.21027 0.20771 D33 D38 D36 R1 R14 1 0.18687 -0.17186 0.16070 0.14719 -0.14441 RFO step: Lambda0=1.902359681D-06 Lambda=-4.53000226D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.874 Iteration 1 RMS(Cart)= 0.07648887 RMS(Int)= 0.00440964 Iteration 2 RMS(Cart)= 0.00454371 RMS(Int)= 0.00154347 Iteration 3 RMS(Cart)= 0.00000993 RMS(Int)= 0.00154344 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00154344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61090 -0.00040 0.00000 0.01353 0.01524 2.62614 R2 2.65736 -0.00741 0.00000 -0.05245 -0.05130 2.60606 R3 2.08451 -0.00141 0.00000 -0.00411 -0.00411 2.08040 R4 2.07783 -0.00042 0.00000 -0.00379 -0.00379 2.07405 R5 3.97299 0.00109 0.00000 -0.08554 -0.08909 3.88390 R6 2.08038 0.00053 0.00000 0.00199 0.00199 2.08237 R7 4.48261 0.00008 0.00000 -0.05109 -0.04799 4.43462 R8 2.61352 -0.00253 0.00000 -0.03343 -0.03391 2.57960 R9 2.07741 -0.00029 0.00000 -0.00181 -0.00087 2.07654 R10 4.03155 0.00023 0.00000 0.07638 0.07623 4.10777 R11 4.53270 0.00118 0.00000 0.04480 0.04410 4.57680 R12 2.08021 -0.00022 0.00000 -0.00157 -0.00157 2.07864 R13 2.08313 -0.00121 0.00000 0.00286 0.00286 2.08598 R14 4.86927 0.00003 0.00000 0.10326 0.10271 4.97197 R15 2.07741 -0.00014 0.00000 0.00048 0.00114 2.07855 R16 2.07746 0.00035 0.00000 -0.00236 -0.00236 2.07510 R17 2.60983 0.00081 0.00000 0.01904 0.01798 2.62781 R18 2.07821 0.00034 0.00000 -0.00163 -0.00163 2.07658 R19 2.08263 -0.00124 0.00000 -0.00359 -0.00362 2.07900 A1 2.10908 0.00008 0.00000 0.02664 0.02549 2.13457 A2 2.08883 0.00061 0.00000 -0.02181 -0.02146 2.06737 A3 2.07105 -0.00066 0.00000 -0.00804 -0.00743 2.06362 A4 2.10080 0.00029 0.00000 -0.01344 -0.01478 2.08602 A5 1.73348 -0.00072 0.00000 -0.03797 -0.03653 1.69695 A6 2.11427 -0.00028 0.00000 -0.00481 -0.00455 2.10972 A7 2.21608 -0.00101 0.00000 -0.02925 -0.03377 2.18232 A8 1.79006 -0.00041 0.00000 -0.05283 -0.05528 1.73478 A9 1.99377 0.00010 0.00000 0.01861 0.01968 2.01345 A10 1.49207 0.00022 0.00000 0.01622 0.01842 1.51049 A11 1.54496 0.00088 0.00000 0.09706 0.09563 1.64059 A12 1.32199 0.00059 0.00000 0.02301 0.02570 1.34769 A13 2.09812 0.00012 0.00000 0.01750 0.01928 2.11740 A14 1.74852 -0.00017 0.00000 -0.04892 -0.04847 1.70005 A15 2.20969 -0.00040 0.00000 -0.04189 -0.04374 2.16595 A16 2.11025 -0.00003 0.00000 -0.00277 -0.00602 2.10423 A17 1.57982 0.00024 0.00000 -0.02052 -0.02033 1.55950 A18 2.01053 -0.00020 0.00000 0.01002 0.00910 2.01963 A19 1.53439 0.00046 0.00000 -0.03676 -0.03724 1.49715 A20 1.21118 0.00035 0.00000 0.00444 0.00525 1.21643 A21 2.10235 0.00232 0.00000 0.03875 0.03539 2.13775 A22 2.07387 -0.00163 0.00000 -0.04563 -0.04404 2.02983 A23 2.09279 -0.00062 0.00000 0.00513 0.00690 2.09969 A24 1.54664 0.00059 0.00000 0.00406 0.00589 1.55252 A25 1.94028 -0.00143 0.00000 -0.05769 -0.05912 1.88116 A26 1.42224 0.00071 0.00000 -0.04646 -0.04603 1.37621 A27 1.25343 0.00039 0.00000 0.04340 0.04526 1.29869 A28 2.35987 -0.00156 0.00000 -0.05831 -0.06198 2.29789 A29 2.01873 -0.00019 0.00000 0.00186 0.00076 2.01949 A30 2.10101 0.00028 0.00000 0.02678 0.02700 2.12801 A31 2.08991 0.00004 0.00000 -0.00114 -0.00271 2.08720 A32 1.88250 0.00019 0.00000 0.08577 0.08381 1.96631 A33 1.62366 -0.00007 0.00000 -0.04612 -0.04767 1.57599 A34 2.08101 0.00002 0.00000 0.03597 0.03561 2.11662 A35 2.10702 -0.00017 0.00000 -0.06449 -0.06371 2.04331 A36 2.01548 0.00017 0.00000 0.00387 0.00230 2.01778 D1 2.98621 -0.00038 0.00000 -0.08573 -0.08564 2.90057 D2 1.05609 0.00050 0.00000 0.01038 0.00971 1.06580 D3 -0.58334 -0.00003 0.00000 -0.08036 -0.08006 -0.66340 D4 1.08230 -0.00011 0.00000 -0.07137 -0.07028 1.01201 D5 0.02745 -0.00055 0.00000 -0.06440 -0.06422 -0.03676 D6 -1.90267 0.00033 0.00000 0.03172 0.03114 -1.87153 D7 2.74109 -0.00020 0.00000 -0.05902 -0.05864 2.68245 D8 -1.87646 -0.00028 0.00000 -0.05003 -0.04886 -1.92532 D9 0.04616 -0.00056 0.00000 -0.03080 -0.02985 0.01631 D10 -2.91519 -0.00091 0.00000 -0.02020 -0.01960 -2.93478 D11 3.00674 -0.00026 0.00000 -0.05339 -0.05268 2.95406 D12 0.04539 -0.00061 0.00000 -0.04279 -0.04243 0.00297 D13 -1.04994 0.00079 0.00000 0.09391 0.09674 -0.95320 D14 1.08047 0.00083 0.00000 0.13648 0.13723 1.21769 D15 3.06633 0.00090 0.00000 0.14138 0.14084 -3.07602 D16 -1.08645 0.00094 0.00000 0.18395 0.18133 -0.90513 D17 1.06767 0.00062 0.00000 0.10351 0.10553 1.17319 D18 -3.08512 0.00066 0.00000 0.14608 0.14602 -2.93910 D19 -2.92977 -0.00051 0.00000 -0.00923 -0.00946 -2.93923 D20 0.02963 -0.00025 0.00000 -0.02511 -0.02516 0.00447 D21 -1.02791 -0.00059 0.00000 -0.01028 -0.01093 -1.03884 D22 1.93149 -0.00033 0.00000 -0.02616 -0.02664 1.90485 D23 -0.89715 -0.00039 0.00000 -0.06542 -0.06415 -0.96131 D24 2.06225 -0.00013 0.00000 -0.08130 -0.07986 1.98239 D25 0.60737 -0.00015 0.00000 -0.08439 -0.08483 0.52254 D26 -2.71642 0.00011 0.00000 -0.10027 -0.10053 -2.81695 D27 -1.35309 -0.00072 0.00000 0.09094 0.08970 -1.26340 D28 0.76785 -0.00072 0.00000 0.07941 0.07794 0.84579 D29 2.81748 -0.00076 0.00000 0.10387 0.10262 2.92011 D30 -1.34476 -0.00076 0.00000 0.09234 0.09087 -1.25389 D31 0.16719 -0.00037 0.00000 -0.09494 -0.09690 0.07029 D32 -1.65002 -0.00041 0.00000 -0.11122 -0.11368 -1.76370 D33 1.92855 -0.00053 0.00000 -0.04851 -0.05238 1.87616 D34 0.29434 -0.00020 0.00000 -0.15747 -0.15494 0.13940 D35 -1.52287 -0.00025 0.00000 -0.17375 -0.17172 -1.69459 D36 2.05570 -0.00036 0.00000 -0.11104 -0.11042 1.94528 D37 -1.63082 -0.00025 0.00000 -0.05325 -0.05264 -1.68346 D38 2.83515 -0.00029 0.00000 -0.06952 -0.06942 2.76574 D39 0.13053 -0.00040 0.00000 -0.00682 -0.00812 0.12242 D40 1.93062 -0.00055 0.00000 -0.12835 -0.12880 1.80182 D41 0.11341 -0.00060 0.00000 -0.14463 -0.14558 -0.03217 D42 -2.59121 -0.00071 0.00000 -0.08192 -0.08428 -2.67549 Item Value Threshold Converged? Maximum Force 0.007410 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.232811 0.001800 NO RMS Displacement 0.075956 0.001200 NO Predicted change in Energy=-2.586234D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194719 1.029875 -0.417679 2 6 0 1.551199 0.789473 -0.600479 3 6 0 0.454804 3.421235 -0.450049 4 6 0 -0.323395 2.305387 -0.337355 5 1 0 -0.454931 0.185398 -0.140568 6 1 0 -1.368717 2.387860 0.007601 7 1 0 0.064807 4.417346 -0.198744 8 1 0 1.949053 -0.219516 -0.432429 9 6 0 1.771353 3.015640 1.231419 10 1 0 2.398555 3.865594 0.924783 11 1 0 0.943381 3.255590 1.911641 12 6 0 2.209473 1.700579 1.120190 13 1 0 1.762931 0.897617 1.723010 14 1 0 2.154960 1.430666 -1.262764 15 1 0 1.367641 3.406897 -1.063609 16 1 0 3.257192 1.545334 0.822639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389693 0.000000 3 C 2.405679 2.854974 0.000000 4 C 1.379067 2.425145 1.365068 0.000000 5 H 1.100899 2.144990 3.375505 2.133161 0.000000 6 H 2.114076 3.383860 2.145352 1.103854 2.389099 7 H 3.397024 3.941093 1.098858 2.151810 4.264141 8 H 2.153807 1.097538 3.935500 3.398264 2.455256 9 C 3.024659 2.891390 2.173739 2.711731 3.853435 10 H 3.834110 3.536517 2.421938 3.381752 4.777153 11 H 3.307573 3.572383 2.417380 2.750563 3.948787 12 C 2.621854 2.055272 2.916363 2.984234 3.314262 13 H 2.656941 2.335622 3.577993 3.252642 2.983135 14 H 2.171945 1.101942 2.741058 2.786353 3.101862 15 H 2.728224 2.664412 1.099970 2.144848 3.814686 16 H 3.344073 2.346700 3.604458 3.839775 4.069036 6 7 8 9 10 6 H 0.000000 7 H 2.493268 0.000000 8 H 4.242598 5.010538 0.000000 9 C 3.428101 2.631054 3.642280 0.000000 10 H 4.149368 2.648230 4.328071 1.099922 0.000000 11 H 3.118352 2.564234 4.310732 1.098097 1.861055 12 C 3.809679 3.704053 2.482984 1.390578 2.182024 13 H 3.869195 4.354912 2.434860 2.174341 3.138483 14 H 3.866051 3.797517 1.858751 2.979974 3.282312 15 H 3.110238 1.861821 3.726567 2.362883 2.286238 16 H 4.772124 4.413955 2.530043 2.129933 2.476145 11 12 13 14 15 11 H 0.000000 12 C 2.155793 0.000000 13 H 2.503454 1.098881 0.000000 14 H 3.856828 2.398812 3.058215 0.000000 15 H 3.009153 2.896409 3.770675 2.136592 0.000000 16 H 3.076462 1.100160 1.860919 2.361561 3.254804 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 -1.040437 0.938339 -0.282467 2 6 0 -0.039674 1.458578 0.529364 3 6 0 -0.726440 -1.312471 0.506553 4 6 0 -1.358172 -0.403589 -0.292358 5 1 0 -1.459887 1.578751 -1.073614 6 1 0 -2.018918 -0.743760 -1.108565 7 1 0 -0.855783 -2.393161 0.355327 8 1 0 0.332908 2.474322 0.344878 9 6 0 1.288721 -0.990903 -0.242353 10 1 0 1.673255 -1.635250 0.561873 11 1 0 1.004414 -1.505217 -1.169967 12 6 0 1.521182 0.379982 -0.260891 13 1 0 1.455304 0.957184 -1.193649 14 1 0 0.113898 1.077973 1.552024 15 1 0 -0.323401 -1.012314 1.485021 16 1 0 2.207137 0.781853 0.499581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3432017 3.9477190 2.4862848 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 142.5589565756 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=883512. SCF Done: E(RAM1) = 0.114128493755 A.U. after 14 cycles Convg = 0.9917D-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 0.010692933 -0.021694279 -0.003361110 2 6 -0.004867834 0.004907077 0.001298342 3 6 0.013944573 0.012889362 0.002349890 4 6 -0.020583237 0.002454831 0.003003865 5 1 -0.001228751 -0.001563730 0.000064238 6 1 -0.001360997 0.002944833 -0.001027804 7 1 0.000147919 -0.000835067 -0.000832673 8 1 0.000275975 -0.002039247 -0.002659944 9 6 -0.006530164 -0.007743063 -0.004238555 10 1 0.001156505 -0.002845578 0.001760980 11 1 0.000351767 0.001039432 0.000868046 12 6 0.006154253 0.010716419 -0.000065504 13 1 -0.000015457 0.002075942 0.003473253 14 1 0.000117266 -0.000046114 0.001732944 15 1 -0.000246276 0.002442215 -0.002287051 16 1 0.001991524 -0.002703034 -0.000078917 ------------------------------------------------------------------- Cartesian Forces: Max 0.021694279 RMS 0.006138223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019041315 RMS 0.003137667 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 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 --- -0.10627 -0.00553 0.00535 0.00829 0.01190 Eigenvalues --- 0.01252 0.01420 0.01526 0.01947 0.01997 Eigenvalues --- 0.02167 0.02309 0.02491 0.03140 0.03576 Eigenvalues --- 0.03967 0.05030 0.05093 0.05346 0.06052 Eigenvalues --- 0.06268 0.06933 0.07387 0.08297 0.08844 Eigenvalues --- 0.09883 0.11214 0.13453 0.30573 0.31432 Eigenvalues --- 0.32781 0.32948 0.34051 0.35684 0.38016 Eigenvalues --- 0.38907 0.40088 0.40391 0.41584 0.44963 Eigenvalues --- 0.47546 0.51665 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D37 D42 1 0.56558 0.44316 -0.21368 0.21217 -0.21035 D33 D38 D36 R14 R1 1 -0.18766 0.16912 -0.16279 0.15065 -0.14886 RFO step: Lambda0=6.234092706D-05 Lambda=-8.67809350D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.05559582 RMS(Int)= 0.00347844 Iteration 2 RMS(Cart)= 0.00370464 RMS(Int)= 0.00160837 Iteration 3 RMS(Cart)= 0.00000854 RMS(Int)= 0.00160835 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62614 -0.00118 0.00000 -0.00145 -0.00134 2.62480 R2 2.60606 0.01904 0.00000 0.05498 0.05421 2.66026 R3 2.08040 0.00194 0.00000 -0.00301 -0.00301 2.07738 R4 2.07405 0.00157 0.00000 0.00643 0.00643 2.08047 R5 3.88390 0.00424 0.00000 0.05585 0.05384 3.93774 R6 2.08237 -0.00100 0.00000 -0.00340 -0.00340 2.07897 R7 4.43462 0.00169 0.00000 0.07218 0.07514 4.50976 R8 2.57960 0.01617 0.00000 0.05354 0.05264 2.63224 R9 2.07654 -0.00161 0.00000 0.00135 0.00177 2.07831 R10 4.10777 0.00000 0.00000 -0.07169 -0.07450 4.03327 R11 4.57680 -0.00147 0.00000 -0.07635 -0.07498 4.50182 R12 2.07864 0.00104 0.00000 0.00245 0.00245 2.08109 R13 2.08598 0.00119 0.00000 -0.00753 -0.00753 2.07845 R14 4.97197 0.00053 0.00000 -0.02621 -0.02554 4.94644 R15 2.07855 -0.00140 0.00000 0.00206 0.00212 2.08067 R16 2.07510 0.00050 0.00000 0.00563 0.00563 2.08073 R17 2.62781 -0.00491 0.00000 -0.01401 -0.01325 2.61456 R18 2.07658 0.00039 0.00000 0.00664 0.00664 2.08323 R19 2.07900 0.00071 0.00000 -0.00023 -0.00138 2.07762 A1 2.13457 -0.00217 0.00000 -0.02798 -0.02604 2.10853 A2 2.06737 0.00090 0.00000 0.02710 0.02608 2.09346 A3 2.06362 0.00112 0.00000 -0.00125 -0.00252 2.06110 A4 2.08602 -0.00258 0.00000 -0.01484 -0.01667 2.06935 A5 1.69695 0.00308 0.00000 0.06764 0.06674 1.76369 A6 2.10972 0.00192 0.00000 0.01747 0.02010 2.12982 A7 2.18232 0.00338 0.00000 0.05808 0.05674 2.23906 A8 1.73478 0.00214 0.00000 -0.00651 -0.00485 1.72993 A9 2.01345 -0.00014 0.00000 -0.00613 -0.00669 2.00676 A10 1.51049 0.00005 0.00000 0.00316 0.00409 1.51458 A11 1.64059 -0.00325 0.00000 -0.05499 -0.05655 1.58404 A12 1.34769 -0.00145 0.00000 -0.05771 -0.05787 1.28983 A13 2.11740 -0.00171 0.00000 -0.01311 -0.01555 2.10185 A14 1.70005 0.00035 0.00000 -0.00632 -0.00725 1.69280 A15 2.16595 0.00015 0.00000 0.00863 0.00624 2.17219 A16 2.10423 0.00174 0.00000 0.00016 0.00089 2.10512 A17 1.55950 0.00159 0.00000 -0.01139 -0.00982 1.54968 A18 2.01963 -0.00047 0.00000 -0.00552 -0.00552 2.01411 A19 1.49715 0.00045 0.00000 0.04635 0.04474 1.54189 A20 1.21643 -0.00028 0.00000 0.06604 0.06630 1.28273 A21 2.13775 -0.00507 0.00000 -0.03157 -0.03041 2.10733 A22 2.02983 0.00504 0.00000 0.04948 0.04846 2.07829 A23 2.09969 -0.00011 0.00000 -0.01928 -0.01973 2.07996 A24 1.55252 -0.00027 0.00000 0.01519 0.01399 1.56652 A25 1.88116 0.00332 0.00000 0.06867 0.06751 1.94867 A26 1.37621 0.00043 0.00000 -0.03311 -0.03108 1.34513 A27 1.29869 -0.00034 0.00000 0.04045 0.03960 1.33830 A28 2.29789 0.00287 0.00000 0.07608 0.07176 2.36965 A29 2.01949 0.00067 0.00000 0.00905 0.00680 2.02629 A30 2.12801 -0.00249 0.00000 -0.04531 -0.04413 2.08387 A31 2.08720 0.00097 0.00000 0.01097 0.00880 2.09600 A32 1.96631 0.00060 0.00000 -0.07237 -0.07422 1.89209 A33 1.57599 0.00060 0.00000 0.05166 0.05152 1.62751 A34 2.11662 -0.00119 0.00000 -0.02351 -0.02136 2.09526 A35 2.04331 0.00333 0.00000 0.07839 0.07959 2.12290 A36 2.01778 -0.00236 0.00000 -0.05478 -0.05702 1.96076 D1 2.90057 0.00099 0.00000 0.01182 0.00949 2.91006 D2 1.06580 -0.00272 0.00000 -0.01823 -0.02095 1.04486 D3 -0.66340 -0.00123 0.00000 0.00077 -0.00109 -0.66449 D4 1.01201 0.00051 0.00000 -0.02714 -0.02848 0.98353 D5 -0.03676 0.00172 0.00000 0.02391 0.02335 -0.01341 D6 -1.87153 -0.00200 0.00000 -0.00615 -0.00709 -1.87862 D7 2.68245 -0.00051 0.00000 0.01286 0.01277 2.69523 D8 -1.92532 0.00123 0.00000 -0.01506 -0.01462 -1.93994 D9 0.01631 0.00090 0.00000 0.01447 0.01449 0.03080 D10 -2.93478 0.00165 0.00000 0.02415 0.02610 -2.90868 D11 2.95406 0.00016 0.00000 0.00559 0.00415 2.95821 D12 0.00297 0.00091 0.00000 0.01527 0.01576 0.01873 D13 -0.95320 -0.00266 0.00000 0.08810 0.08571 -0.86749 D14 1.21769 -0.00351 0.00000 0.06690 0.06499 1.28268 D15 -3.07602 -0.00134 0.00000 0.08680 0.08529 -2.99073 D16 -0.90513 -0.00219 0.00000 0.06561 0.06457 -0.84056 D17 1.17319 -0.00082 0.00000 0.10623 0.10414 1.27733 D18 -2.93910 -0.00168 0.00000 0.08503 0.08341 -2.85568 D19 -2.93923 0.00062 0.00000 -0.03513 -0.03233 -2.97156 D20 0.00447 0.00036 0.00000 -0.03804 -0.03673 -0.03226 D21 -1.03884 0.00135 0.00000 -0.01606 -0.01237 -1.05121 D22 1.90485 0.00108 0.00000 -0.01897 -0.01677 1.88808 D23 -0.96131 0.00150 0.00000 -0.05753 -0.05687 -1.01818 D24 1.98239 0.00124 0.00000 -0.06044 -0.06127 1.92112 D25 0.52254 0.00230 0.00000 0.03438 0.03576 0.55831 D26 -2.81695 0.00204 0.00000 0.03147 0.03136 -2.78559 D27 -1.26340 0.00036 0.00000 0.08837 0.08931 -1.17408 D28 0.84579 0.00186 0.00000 0.11724 0.11869 0.96448 D29 2.92011 -0.00144 0.00000 0.08316 0.08331 3.00342 D30 -1.25389 0.00006 0.00000 0.11204 0.11269 -1.14120 D31 0.07029 -0.00145 0.00000 -0.13068 -0.12881 -0.05852 D32 -1.76370 -0.00197 0.00000 -0.13084 -0.13025 -1.89395 D33 1.87616 -0.00088 0.00000 -0.11693 -0.11737 1.75879 D34 0.13940 -0.00158 0.00000 -0.18466 -0.18646 -0.04706 D35 -1.69459 -0.00210 0.00000 -0.18481 -0.18790 -1.88249 D36 1.94528 -0.00101 0.00000 -0.17090 -0.17502 1.77025 D37 -1.68346 -0.00208 0.00000 -0.14923 -0.14656 -1.83002 D38 2.76574 -0.00259 0.00000 -0.14939 -0.14800 2.61774 D39 0.12242 -0.00151 0.00000 -0.13547 -0.13512 -0.01271 D40 1.80182 0.00071 0.00000 -0.06446 -0.06290 1.73891 D41 -0.03217 0.00019 0.00000 -0.06462 -0.06434 -0.09651 D42 -2.67549 0.00128 0.00000 -0.05070 -0.05147 -2.72696 Item Value Threshold Converged? Maximum Force 0.019041 0.000450 NO RMS Force 0.003138 0.000300 NO Maximum Displacement 0.309689 0.001800 NO RMS Displacement 0.055487 0.001200 NO Predicted change in Energy=-5.621320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.162332 1.012626 -0.427208 2 6 0 1.525215 0.796880 -0.586201 3 6 0 0.481780 3.425863 -0.457086 4 6 0 -0.356107 2.318827 -0.344617 5 1 0 -0.498221 0.175630 -0.159665 6 1 0 -1.390979 2.462430 -0.000922 7 1 0 0.104671 4.434724 -0.234521 8 1 0 1.919671 -0.218419 -0.426078 9 6 0 1.725070 2.982054 1.219983 10 1 0 2.339678 3.860515 0.969259 11 1 0 0.873104 3.163265 1.893542 12 6 0 2.277657 1.717174 1.125221 13 1 0 1.926811 0.910319 1.789427 14 1 0 2.147506 1.441772 -1.224311 15 1 0 1.380146 3.386982 -1.092863 16 1 0 3.314693 1.564333 0.793647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388984 0.000000 3 C 2.434472 2.831427 0.000000 4 C 1.407751 2.431883 1.392922 0.000000 5 H 1.099304 2.159208 3.407767 2.155852 0.000000 6 H 2.167124 3.408929 2.154882 1.099868 2.460014 7 H 3.428003 3.921164 1.099794 2.168284 4.302204 8 H 2.145627 1.100939 3.917816 3.409313 2.464234 9 C 3.005667 2.842046 2.134314 2.686845 3.836986 10 H 3.847262 3.531099 2.382261 3.371991 4.786075 11 H 3.242889 3.489148 2.397404 2.689496 3.875842 12 C 2.716805 2.083764 2.940831 3.075569 3.425316 13 H 2.835017 2.412002 3.669182 3.427791 3.196796 14 H 2.181848 1.100144 2.701831 2.794846 3.120330 15 H 2.750225 2.643176 1.101265 2.171497 3.835609 16 H 3.425237 2.386461 3.613174 3.916590 4.168407 6 7 8 9 10 6 H 0.000000 7 H 2.486258 0.000000 8 H 4.281135 4.998265 0.000000 9 C 3.386795 2.617541 3.604222 0.000000 10 H 4.100451 2.602702 4.331405 1.101044 0.000000 11 H 3.034178 2.595332 4.232225 1.101075 1.868501 12 C 3.909284 3.735752 2.506233 1.383566 2.149902 13 H 4.077025 4.453985 2.486476 2.158020 3.089787 14 H 3.880632 3.756411 1.856157 2.919845 3.270932 15 H 3.118696 1.860471 3.706023 2.373225 2.323206 16 H 4.856055 4.427247 2.571385 2.172234 2.500789 11 12 13 14 15 11 H 0.000000 12 C 2.157375 0.000000 13 H 2.489358 1.102396 0.000000 14 H 3.782678 2.369196 3.068186 0.000000 15 H 3.037394 2.917822 3.839309 2.095224 0.000000 16 H 3.118928 1.099429 1.829078 2.334417 3.259363 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 -0.944115 1.077379 -0.282832 2 6 0 0.133499 1.434438 0.517502 3 6 0 -0.857512 -1.217888 0.523953 4 6 0 -1.426642 -0.245040 -0.294515 5 1 0 -1.299593 1.765042 -1.063361 6 1 0 -2.124265 -0.552502 -1.087295 7 1 0 -1.125652 -2.277177 0.399229 8 1 0 0.621353 2.405477 0.341011 9 6 0 1.117043 -1.110233 -0.279064 10 1 0 1.439964 -1.845792 0.473912 11 1 0 0.747276 -1.521960 -1.230967 12 6 0 1.618972 0.178101 -0.228864 13 1 0 1.734372 0.762122 -1.156699 14 1 0 0.271824 1.021870 1.527933 15 1 0 -0.438280 -0.949232 1.506222 16 1 0 2.325535 0.491614 0.552943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3683720 3.8602334 2.4618979 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 142.1539841580 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=883512. SCF Done: E(RAM1) = 0.112855792767 A.U. after 15 cycles Convg = 0.1909D-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 -0.001017180 0.016343179 0.002858955 2 6 -0.003003549 -0.002120784 0.005011839 3 6 -0.003348530 -0.012597840 0.003026167 4 6 0.013294608 -0.002893048 -0.002191733 5 1 -0.000325445 -0.001054121 -0.000631961 6 1 -0.000968594 -0.001095234 -0.001622112 7 1 0.000737604 -0.002012765 0.000484863 8 1 0.000356647 -0.000084523 -0.002480088 9 6 -0.000328992 0.005367282 -0.001401839 10 1 -0.000988727 0.000231993 0.000788427 11 1 0.002294826 0.000133914 0.000529494 12 6 -0.002476828 -0.006398557 -0.000910648 13 1 -0.002939625 0.000809519 -0.001212942 14 1 -0.001013697 0.000508143 0.000056497 15 1 -0.001434643 0.001269915 -0.000711038 16 1 0.001162125 0.003592927 -0.001593879 ------------------------------------------------------------------- Cartesian Forces: Max 0.016343179 RMS 0.004134408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014333574 RMS 0.002206180 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 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 --- -0.10660 -0.00400 0.00597 0.00819 0.01187 Eigenvalues --- 0.01252 0.01436 0.01586 0.02003 0.02051 Eigenvalues --- 0.02165 0.02487 0.02700 0.03193 0.03602 Eigenvalues --- 0.04132 0.05111 0.05264 0.05495 0.06040 Eigenvalues --- 0.06253 0.06965 0.07371 0.08349 0.09061 Eigenvalues --- 0.09932 0.11302 0.13469 0.30733 0.31368 Eigenvalues --- 0.32736 0.32895 0.33934 0.35608 0.38020 Eigenvalues --- 0.38916 0.40084 0.40400 0.41599 0.44985 Eigenvalues --- 0.49280 0.51863 Eigenvectors required to have negative eigenvalues: R5 R10 D37 R17 D42 1 -0.55843 -0.45030 -0.21851 0.21386 0.20773 D33 D38 R14 R1 D36 1 0.17926 -0.17436 -0.15158 0.15142 0.15000 RFO step: Lambda0=4.250759877D-05 Lambda=-5.67549077D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.04925703 RMS(Int)= 0.00229682 Iteration 2 RMS(Cart)= 0.00193164 RMS(Int)= 0.00079249 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00079249 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62480 -0.00453 0.00000 -0.00887 -0.00892 2.61588 R2 2.66026 -0.01433 0.00000 -0.02910 -0.02836 2.63190 R3 2.07738 0.00084 0.00000 0.00560 0.00560 2.08299 R4 2.08047 -0.00015 0.00000 0.00091 0.00091 2.08139 R5 3.93774 -0.00314 0.00000 0.05610 0.05482 3.99256 R6 2.07897 -0.00031 0.00000 0.00150 0.00150 2.08047 R7 4.50976 -0.00002 0.00000 0.02407 0.02479 4.53454 R8 2.63224 -0.01072 0.00000 -0.01789 -0.01708 2.61516 R9 2.07831 0.00007 0.00000 0.00602 0.00642 2.08473 R10 4.03327 -0.00148 0.00000 -0.08178 -0.08273 3.95054 R11 4.50182 0.00058 0.00000 -0.05635 -0.05562 4.44620 R12 2.08109 -0.00080 0.00000 0.00035 0.00035 2.08144 R13 2.07845 0.00026 0.00000 0.00334 0.00334 2.08179 R14 4.94644 -0.00230 0.00000 -0.11280 -0.11298 4.83345 R15 2.08067 -0.00099 0.00000 0.00258 0.00256 2.08323 R16 2.08073 -0.00143 0.00000 0.00031 0.00031 2.08104 R17 2.61456 0.00000 0.00000 -0.00544 -0.00614 2.60842 R18 2.08323 -0.00039 0.00000 -0.00296 -0.00296 2.08027 R19 2.07762 0.00106 0.00000 0.00090 0.00108 2.07870 A1 2.10853 0.00083 0.00000 0.00091 0.00008 2.10861 A2 2.09346 -0.00062 0.00000 -0.00648 -0.00613 2.08732 A3 2.06110 0.00008 0.00000 0.00878 0.00913 2.07023 A4 2.06935 0.00150 0.00000 0.03017 0.03000 2.09935 A5 1.76369 -0.00008 0.00000 -0.00862 -0.00830 1.75539 A6 2.12982 -0.00173 0.00000 -0.00835 -0.00953 2.12029 A7 2.23906 -0.00009 0.00000 -0.01725 -0.02025 2.21881 A8 1.72993 0.00021 0.00000 0.06014 0.05944 1.78937 A9 2.00676 -0.00022 0.00000 -0.02522 -0.02426 1.98250 A10 1.51458 0.00113 0.00000 0.07893 0.07849 1.59307 A11 1.58404 0.00083 0.00000 -0.04521 -0.04581 1.53823 A12 1.28983 -0.00035 0.00000 -0.07229 -0.07264 1.21719 A13 2.10185 -0.00048 0.00000 -0.01970 -0.01900 2.08285 A14 1.69280 0.00146 0.00000 0.03532 0.03548 1.72828 A15 2.17219 0.00117 0.00000 0.04540 0.04348 2.21567 A16 2.10512 0.00016 0.00000 0.01864 0.01653 2.12165 A17 1.54968 -0.00051 0.00000 -0.05495 -0.05443 1.49524 A18 2.01411 -0.00019 0.00000 -0.01805 -0.01826 1.99585 A19 1.54189 0.00052 0.00000 0.04378 0.04264 1.58453 A20 1.28273 0.00071 0.00000 0.06111 0.05990 1.34263 A21 2.10733 0.00186 0.00000 -0.00844 -0.00835 2.09898 A22 2.07829 -0.00195 0.00000 -0.00112 -0.00119 2.07710 A23 2.07996 0.00027 0.00000 0.01112 0.01106 2.09102 A24 1.56652 0.00178 0.00000 0.08162 0.08191 1.64843 A25 1.94867 -0.00344 0.00000 -0.05506 -0.05566 1.89301 A26 1.34513 0.00092 0.00000 -0.02495 -0.02455 1.32058 A27 1.33830 0.00132 0.00000 0.08380 0.08452 1.42282 A28 2.36965 -0.00316 0.00000 -0.04025 -0.04138 2.32827 A29 2.02629 -0.00083 0.00000 -0.02733 -0.02797 1.99832 A30 2.08387 0.00117 0.00000 0.02195 0.02145 2.10532 A31 2.09600 -0.00017 0.00000 -0.00982 -0.00881 2.08719 A32 1.89209 -0.00045 0.00000 0.04047 0.03838 1.93047 A33 1.62751 0.00001 0.00000 -0.06219 -0.06057 1.56693 A34 2.09526 -0.00051 0.00000 0.00794 0.00806 2.10332 A35 2.12290 -0.00281 0.00000 -0.03141 -0.03108 2.09181 A36 1.96076 0.00322 0.00000 0.04086 0.04036 2.00112 D1 2.91006 0.00230 0.00000 0.04588 0.04635 2.95641 D2 1.04486 0.00155 0.00000 -0.03183 -0.03232 1.01253 D3 -0.66449 0.00108 0.00000 0.03108 0.03064 -0.63384 D4 0.98353 -0.00093 0.00000 -0.09250 -0.09226 0.89127 D5 -0.01341 0.00080 0.00000 0.02758 0.02812 0.01470 D6 -1.87862 0.00005 0.00000 -0.05013 -0.05056 -1.92917 D7 2.69523 -0.00042 0.00000 0.01277 0.01241 2.70764 D8 -1.93994 -0.00243 0.00000 -0.11080 -0.11050 -2.05043 D9 0.03080 -0.00110 0.00000 -0.03246 -0.03259 -0.00179 D10 -2.90868 -0.00215 0.00000 -0.04260 -0.04263 -2.95131 D11 2.95821 0.00028 0.00000 -0.01633 -0.01638 2.94183 D12 0.01873 -0.00076 0.00000 -0.02647 -0.02642 -0.00769 D13 -0.86749 0.00155 0.00000 0.07616 0.07757 -0.78991 D14 1.28268 0.00088 0.00000 0.06935 0.06979 1.35247 D15 -2.99073 -0.00009 0.00000 0.02696 0.02719 -2.96354 D16 -0.84056 -0.00077 0.00000 0.02015 0.01940 -0.82116 D17 1.27733 -0.00004 0.00000 0.05545 0.05683 1.33416 D18 -2.85568 -0.00071 0.00000 0.04864 0.04904 -2.80664 D19 -2.97156 -0.00103 0.00000 -0.01299 -0.01275 -2.98431 D20 -0.03226 -0.00024 0.00000 -0.00424 -0.00406 -0.03632 D21 -1.05121 -0.00095 0.00000 -0.02682 -0.02634 -1.07756 D22 1.88808 -0.00016 0.00000 -0.01807 -0.01765 1.87043 D23 -1.01818 -0.00121 0.00000 -0.07423 -0.07551 -1.09368 D24 1.92112 -0.00042 0.00000 -0.06548 -0.06681 1.85431 D25 0.55831 0.00056 0.00000 0.04824 0.04904 0.60734 D26 -2.78559 0.00135 0.00000 0.05699 0.05774 -2.72785 D27 -1.17408 -0.00041 0.00000 0.05795 0.05879 -1.11529 D28 0.96448 -0.00062 0.00000 0.07165 0.07109 1.03557 D29 3.00342 -0.00069 0.00000 0.03228 0.03248 3.03590 D30 -1.14120 -0.00090 0.00000 0.04599 0.04477 -1.09642 D31 -0.05852 0.00020 0.00000 -0.07990 -0.07941 -0.13793 D32 -1.89395 0.00075 0.00000 -0.03347 -0.03332 -1.92728 D33 1.75879 0.00006 0.00000 -0.08486 -0.08551 1.67328 D34 -0.04706 0.00063 0.00000 -0.11267 -0.11180 -0.15886 D35 -1.88249 0.00118 0.00000 -0.06624 -0.06571 -1.94820 D36 1.77025 0.00049 0.00000 -0.11763 -0.11789 1.65236 D37 -1.83002 0.00027 0.00000 -0.06537 -0.06417 -1.89419 D38 2.61774 0.00082 0.00000 -0.01894 -0.01809 2.59965 D39 -0.01271 0.00013 0.00000 -0.07033 -0.07027 -0.08298 D40 1.73891 0.00003 0.00000 -0.01884 -0.01853 1.72038 D41 -0.09651 0.00058 0.00000 0.02759 0.02756 -0.06896 D42 -2.72696 -0.00012 0.00000 -0.02380 -0.02463 -2.75159 Item Value Threshold Converged? Maximum Force 0.014334 0.000450 NO RMS Force 0.002206 0.000300 NO Maximum Displacement 0.201360 0.001800 NO RMS Displacement 0.049293 0.001200 NO Predicted change in Energy=-2.572486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145184 1.008179 -0.417714 2 6 0 1.497296 0.759736 -0.579734 3 6 0 0.533556 3.384329 -0.442869 4 6 0 -0.337423 2.312896 -0.350332 5 1 0 -0.532452 0.180296 -0.152349 6 1 0 -1.381552 2.481034 -0.041909 7 1 0 0.161349 4.402656 -0.239135 8 1 0 1.892941 -0.260967 -0.458236 9 6 0 1.701845 3.004174 1.248555 10 1 0 2.280750 3.918756 1.039528 11 1 0 0.871419 3.141736 1.958620 12 6 0 2.280260 1.758649 1.109335 13 1 0 1.961897 0.920083 1.747521 14 1 0 2.129064 1.405072 -1.209395 15 1 0 1.426527 3.347458 -1.086632 16 1 0 3.302366 1.670888 0.712354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384262 0.000000 3 C 2.407811 2.799288 0.000000 4 C 1.392744 2.414771 1.383884 0.000000 5 H 1.102270 2.153667 3.389189 2.150631 0.000000 6 H 2.154403 3.397041 2.155075 1.101636 2.454906 7 H 3.399210 3.895077 1.103193 2.151333 4.279861 8 H 2.160330 1.101422 3.890545 3.407482 2.484111 9 C 3.030453 2.902065 2.090533 2.681962 3.863794 10 H 3.893026 3.635274 2.352827 3.371249 4.828121 11 H 3.275126 3.536791 2.437243 2.734874 3.898355 12 C 2.730134 2.112774 2.846602 3.047963 3.463292 13 H 2.827799 2.378588 3.593114 3.409954 3.221578 14 H 2.172570 1.100937 2.655309 2.765084 3.114656 15 H 2.749822 2.637851 1.101448 2.173471 3.839453 16 H 3.418192 2.399577 3.454957 3.845717 4.204212 6 7 8 9 10 6 H 0.000000 7 H 2.472261 0.000000 8 H 4.291177 4.979537 0.000000 9 C 3.383240 2.557753 3.689281 0.000000 10 H 4.080319 2.522102 4.456879 1.102398 0.000000 11 H 3.084562 2.631397 4.296869 1.101237 1.853295 12 C 3.905902 3.646770 2.585757 1.380318 2.161235 13 H 4.100887 4.395121 2.502997 2.158711 3.097573 14 H 3.852939 3.714675 1.842736 2.963302 3.376280 15 H 3.118886 1.852666 3.692310 2.376288 2.361490 16 H 4.812934 4.270115 2.662484 2.151007 2.490713 11 12 13 14 15 11 H 0.000000 12 C 2.149197 0.000000 13 H 2.483838 1.100831 0.000000 14 H 3.825440 2.350400 3.001084 0.000000 15 H 3.102262 2.841733 3.769774 2.069177 0.000000 16 H 3.102592 1.099999 1.852603 2.267248 3.092897 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 -1.310254 0.594089 -0.301092 2 6 0 -0.489693 1.388939 0.480620 3 6 0 -0.258998 -1.400086 0.544889 4 6 0 -1.198556 -0.793831 -0.270477 5 1 0 -1.925306 1.056929 -1.090070 6 1 0 -1.731860 -1.389563 -1.028297 7 1 0 -0.079367 -2.484337 0.449136 8 1 0 -0.460960 2.479021 0.325612 9 6 0 1.476042 -0.597633 -0.301300 10 1 0 2.079922 -1.181597 0.412559 11 1 0 1.327309 -1.083695 -1.278207 12 6 0 1.412077 0.778026 -0.207759 13 1 0 1.278528 1.393981 -1.110307 14 1 0 -0.183265 1.079502 1.491763 15 1 0 0.008027 -0.980500 1.527658 16 1 0 1.903262 1.293234 0.630868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4197497 3.8717758 2.4782191 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 142.4075829573 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=883512. SCF Done: E(RAM1) = 0.112047230631 A.U. after 15 cycles Convg = 0.6370D-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 -0.001404753 -0.001816038 0.002719908 2 6 0.005359604 -0.000579682 0.001215481 3 6 0.001471701 0.007309002 0.004355175 4 6 -0.001076956 -0.002528349 0.000239406 5 1 0.000056215 -0.000020693 -0.001007150 6 1 -0.000044875 -0.000117758 -0.001076424 7 1 0.001163467 -0.001884607 0.000003106 8 1 -0.001394810 0.001192913 0.001017512 9 6 -0.006226241 0.009528434 -0.003354040 10 1 0.000701220 -0.001378124 0.000213600 11 1 0.000073581 0.000021669 -0.000602286 12 6 0.002451488 -0.011350558 -0.003307242 13 1 -0.000576324 0.000982242 0.000259854 14 1 -0.000916390 0.000411390 -0.001195834 15 1 -0.000631016 -0.000173628 -0.000039971 16 1 0.000994090 0.000403788 0.000558905 ------------------------------------------------------------------- Cartesian Forces: Max 0.011350558 RMS 0.002999883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009244543 RMS 0.001286282 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 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 --- -0.10599 -0.00044 0.00609 0.00823 0.01197 Eigenvalues --- 0.01278 0.01465 0.01634 0.02012 0.02088 Eigenvalues --- 0.02223 0.02507 0.03171 0.03318 0.03624 Eigenvalues --- 0.04142 0.05174 0.05320 0.05536 0.06069 Eigenvalues --- 0.06267 0.06956 0.07428 0.08353 0.09096 Eigenvalues --- 0.09952 0.11382 0.13503 0.30779 0.31358 Eigenvalues --- 0.32603 0.33154 0.33899 0.35736 0.38037 Eigenvalues --- 0.38919 0.40083 0.40401 0.41609 0.45146 Eigenvalues --- 0.50051 0.52047 Eigenvectors required to have negative eigenvalues: R5 R10 D37 R17 D42 1 -0.54611 -0.46728 -0.23575 0.21034 0.20005 D38 R14 D33 R1 R11 1 -0.17981 -0.17474 0.15779 0.15181 -0.13778 RFO step: Lambda0=4.346124692D-04 Lambda=-1.15925111D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07013192 RMS(Int)= 0.00582486 Iteration 2 RMS(Cart)= 0.00538446 RMS(Int)= 0.00172476 Iteration 3 RMS(Cart)= 0.00003377 RMS(Int)= 0.00172446 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00172446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61588 0.00224 0.00000 -0.00006 0.00088 2.61675 R2 2.63190 0.00243 0.00000 -0.00087 0.00030 2.63221 R3 2.08299 -0.00026 0.00000 -0.00069 -0.00069 2.08230 R4 2.08139 -0.00149 0.00000 -0.00108 -0.00108 2.08031 R5 3.99256 -0.00279 0.00000 -0.03151 -0.03348 3.95908 R6 2.08047 0.00040 0.00000 0.00057 0.00057 2.08104 R7 4.53454 -0.00008 0.00000 -0.04732 -0.04515 4.48939 R8 2.61516 0.00411 0.00000 -0.00266 -0.00239 2.61277 R9 2.08473 -0.00138 0.00000 -0.00721 -0.00544 2.07930 R10 3.95054 -0.00228 0.00000 0.06171 0.05897 4.00951 R11 4.44620 -0.00097 0.00000 0.07203 0.07200 4.51820 R12 2.08144 -0.00048 0.00000 -0.00087 -0.00087 2.08057 R13 2.08179 -0.00028 0.00000 0.00051 0.00051 2.08230 R14 4.83345 -0.00131 0.00000 0.04175 0.04163 4.87509 R15 2.08323 -0.00002 0.00000 -0.00544 -0.00414 2.07909 R16 2.08104 -0.00044 0.00000 -0.00123 -0.00123 2.07981 R17 2.60842 0.00924 0.00000 0.00195 0.00078 2.60921 R18 2.08027 -0.00043 0.00000 0.00021 0.00021 2.08048 R19 2.07870 0.00085 0.00000 -0.00069 -0.00063 2.07807 A1 2.10861 0.00067 0.00000 0.00199 0.00096 2.10958 A2 2.08732 -0.00038 0.00000 -0.00222 -0.00178 2.08554 A3 2.07023 -0.00022 0.00000 0.00002 0.00042 2.07065 A4 2.09935 -0.00055 0.00000 -0.00107 -0.00091 2.09844 A5 1.75539 -0.00035 0.00000 -0.01561 -0.01473 1.74067 A6 2.12029 -0.00032 0.00000 -0.00408 -0.00409 2.11620 A7 2.21881 -0.00015 0.00000 0.00567 0.00138 2.22018 A8 1.78937 -0.00018 0.00000 -0.00777 -0.00747 1.78190 A9 1.98250 0.00082 0.00000 0.00510 0.00507 1.98756 A10 1.59307 0.00011 0.00000 -0.06086 -0.05997 1.53310 A11 1.53823 0.00077 0.00000 0.02559 0.02387 1.56209 A12 1.21719 0.00063 0.00000 0.06815 0.06952 1.28671 A13 2.08285 0.00113 0.00000 -0.00003 0.00074 2.08359 A14 1.72828 -0.00120 0.00000 0.00976 0.00938 1.73766 A15 2.21567 -0.00107 0.00000 0.00206 -0.00330 2.21237 A16 2.12165 -0.00083 0.00000 0.00477 0.00490 2.12655 A17 1.49524 0.00088 0.00000 0.05251 0.05349 1.54873 A18 1.99585 -0.00037 0.00000 0.00343 0.00285 1.99869 A19 1.58453 0.00037 0.00000 -0.02369 -0.02540 1.55913 A20 1.34263 0.00013 0.00000 -0.07498 -0.07349 1.26914 A21 2.09898 0.00086 0.00000 0.01159 0.00998 2.10896 A22 2.07710 -0.00062 0.00000 -0.00859 -0.00809 2.06901 A23 2.09102 -0.00021 0.00000 -0.00278 -0.00187 2.08915 A24 1.64843 -0.00060 0.00000 -0.05447 -0.05389 1.59454 A25 1.89301 0.00080 0.00000 0.01860 0.01550 1.90851 A26 1.32058 0.00074 0.00000 0.06214 0.06335 1.38393 A27 1.42282 -0.00030 0.00000 -0.09500 -0.09277 1.33004 A28 2.32827 0.00053 0.00000 0.01643 0.00797 2.33624 A29 1.99832 0.00049 0.00000 0.00903 0.00795 2.00627 A30 2.10532 -0.00059 0.00000 -0.00021 0.00060 2.10592 A31 2.08719 -0.00023 0.00000 0.00220 0.00282 2.09001 A32 1.93047 -0.00038 0.00000 0.00217 -0.00493 1.92554 A33 1.56693 0.00018 0.00000 0.02743 0.03090 1.59784 A34 2.10332 -0.00052 0.00000 -0.01001 -0.00990 2.09342 A35 2.09181 -0.00045 0.00000 -0.00118 0.00011 2.09192 A36 2.00112 0.00066 0.00000 0.00327 0.00254 2.00367 D1 2.95641 -0.00036 0.00000 0.00704 0.00602 2.96243 D2 1.01253 0.00034 0.00000 0.02803 0.02577 1.03831 D3 -0.63384 -0.00028 0.00000 0.00819 0.00746 -0.62638 D4 0.89127 0.00026 0.00000 0.10262 0.10225 0.99352 D5 0.01470 -0.00074 0.00000 0.00824 0.00829 0.02299 D6 -1.92917 -0.00004 0.00000 0.02923 0.02804 -1.90113 D7 2.70764 -0.00066 0.00000 0.00939 0.00973 2.71737 D8 -2.05043 -0.00012 0.00000 0.10383 0.10451 -1.94592 D9 -0.00179 -0.00016 0.00000 0.02217 0.02256 0.02077 D10 -2.95131 -0.00029 0.00000 0.02119 0.02269 -2.92863 D11 2.94183 0.00019 0.00000 0.02073 0.02006 2.96190 D12 -0.00769 0.00006 0.00000 0.01974 0.02019 0.01250 D13 -0.78991 -0.00002 0.00000 -0.14038 -0.13975 -0.92966 D14 1.35247 -0.00059 0.00000 -0.13862 -0.13791 1.21456 D15 -2.96354 0.00079 0.00000 -0.13004 -0.13034 -3.09388 D16 -0.82116 0.00021 0.00000 -0.12829 -0.12851 -0.94966 D17 1.33416 -0.00022 0.00000 -0.14064 -0.14047 1.19369 D18 -2.80664 -0.00079 0.00000 -0.13888 -0.13863 -2.94527 D19 -2.98431 -0.00030 0.00000 0.02560 0.02761 -2.95670 D20 -0.03632 -0.00021 0.00000 0.02597 0.02682 -0.00950 D21 -1.07756 0.00047 0.00000 0.02481 0.02777 -1.04979 D22 1.87043 0.00056 0.00000 0.02519 0.02698 1.89741 D23 -1.09368 0.00124 0.00000 0.10647 0.10731 -0.98638 D24 1.85431 0.00133 0.00000 0.10684 0.10651 1.96082 D25 0.60734 -0.00004 0.00000 0.00378 0.00446 0.61181 D26 -2.72785 0.00005 0.00000 0.00416 0.00367 -2.72418 D27 -1.11529 -0.00076 0.00000 -0.13020 -0.13043 -1.24572 D28 1.03557 -0.00104 0.00000 -0.14650 -0.14671 0.88886 D29 3.03590 0.00015 0.00000 -0.13155 -0.13148 2.90443 D30 -1.09642 -0.00012 0.00000 -0.14785 -0.14776 -1.24418 D31 -0.13793 -0.00010 0.00000 0.16378 0.16443 0.02650 D32 -1.92728 0.00020 0.00000 0.13261 0.13375 -1.79352 D33 1.67328 0.00078 0.00000 0.15148 0.15069 1.82397 D34 -0.15886 -0.00014 0.00000 0.24786 0.24800 0.08914 D35 -1.94820 0.00016 0.00000 0.21669 0.21732 -1.73088 D36 1.65236 0.00075 0.00000 0.23556 0.23425 1.88661 D37 -1.89419 -0.00108 0.00000 0.13803 0.13902 -1.75517 D38 2.59965 -0.00078 0.00000 0.10686 0.10834 2.70800 D39 -0.08298 -0.00020 0.00000 0.12573 0.12528 0.04230 D40 1.72038 -0.00042 0.00000 0.10911 0.10866 1.82904 D41 -0.06896 -0.00012 0.00000 0.07794 0.07798 0.00902 D42 -2.75159 0.00047 0.00000 0.09681 0.09491 -2.65668 Item Value Threshold Converged? Maximum Force 0.009245 0.000450 NO RMS Force 0.001286 0.000300 NO Maximum Displacement 0.283735 0.001800 NO RMS Displacement 0.072675 0.001200 NO Predicted change in Energy=-7.003492D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167959 1.001787 -0.431527 2 6 0 1.526399 0.786820 -0.592451 3 6 0 0.485480 3.394529 -0.435382 4 6 0 -0.345508 2.293475 -0.341676 5 1 0 -0.489766 0.153488 -0.182561 6 1 0 -1.389146 2.423561 -0.012899 7 1 0 0.090650 4.391418 -0.188364 8 1 0 1.942562 -0.227555 -0.493839 9 6 0 1.759413 3.016355 1.218661 10 1 0 2.390836 3.869390 0.928678 11 1 0 0.952825 3.255793 1.928151 12 6 0 2.241003 1.724770 1.139270 13 1 0 1.811751 0.937945 1.778584 14 1 0 2.143695 1.464546 -1.202659 15 1 0 1.366524 3.402803 -1.095585 16 1 0 3.278349 1.545849 0.821205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384726 0.000000 3 C 2.413721 2.812175 0.000000 4 C 1.392903 2.415974 1.382621 0.000000 5 H 1.101906 2.152682 3.394019 2.150738 0.000000 6 H 2.149713 3.393406 2.153020 1.101907 2.447632 7 H 3.399220 3.900998 1.100316 2.148278 4.277495 8 H 2.159718 1.100852 3.904613 3.407934 2.481594 9 C 3.051939 2.881883 2.121740 2.718069 3.901056 10 H 3.874853 3.544477 2.390928 3.403657 4.831215 11 H 3.356283 3.574667 2.413285 2.786366 4.020009 12 C 2.699559 2.095057 2.889548 3.034249 3.416616 13 H 2.755126 2.392921 3.563066 3.314623 3.123850 14 H 2.170789 1.101236 2.657673 2.761258 3.113614 15 H 2.764490 2.668720 1.100989 2.174865 3.851944 16 H 3.397038 2.375684 3.577254 3.878605 4.140641 6 7 8 9 10 6 H 0.000000 7 H 2.468409 0.000000 8 H 4.284858 4.985760 0.000000 9 C 3.432430 2.579785 3.672758 0.000000 10 H 4.155148 2.609819 4.359984 1.100206 0.000000 11 H 3.153588 2.551985 4.356527 1.100586 1.855618 12 C 3.872182 3.673914 2.562749 1.380733 2.160137 13 H 3.957551 4.330998 2.557227 2.153146 3.106613 14 H 3.849183 3.716230 1.845559 2.901478 3.222879 15 H 3.118468 1.851557 3.724704 2.378957 2.316151 16 H 4.821994 4.390663 2.580432 2.151169 2.489593 11 12 13 14 15 11 H 0.000000 12 C 2.150760 0.000000 13 H 2.476397 1.100942 0.000000 14 H 3.798514 2.358351 3.045539 0.000000 15 H 3.055443 2.928325 3.812426 2.091004 0.000000 16 H 3.091489 1.099666 1.853924 2.321654 3.282900 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 -1.248635 0.714585 -0.280696 2 6 0 -0.352058 1.407799 0.514962 3 6 0 -0.404945 -1.403876 0.510733 4 6 0 -1.266112 -0.678168 -0.291377 5 1 0 -1.821769 1.255878 -1.050577 6 1 0 -1.843265 -1.191515 -1.077231 7 1 0 -0.312981 -2.489921 0.359923 8 1 0 -0.229038 2.495018 0.393739 9 6 0 1.451401 -0.707689 -0.244969 10 1 0 1.981403 -1.260039 0.545258 11 1 0 1.307692 -1.263886 -1.183736 12 6 0 1.450521 0.672966 -0.259631 13 1 0 1.297852 1.212380 -1.207153 14 1 0 -0.065057 1.034960 1.510624 15 1 0 -0.112720 -1.055498 1.513436 16 1 0 2.016844 1.228918 0.501592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4009598 3.8667334 2.4673153 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 142.3199611853 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=883512. SCF Done: E(RAM1) = 0.111761078496 A.U. after 14 cycles Convg = 0.7603D-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 0.000308616 -0.002564156 0.001854432 2 6 0.003150241 -0.000405779 0.000372999 3 6 0.001499498 0.003995324 0.002984550 4 6 -0.000656692 -0.000209855 0.000677265 5 1 -0.000171191 -0.000067231 -0.000775882 6 1 -0.000253150 0.000201599 -0.000997805 7 1 0.000727256 -0.000261896 -0.000003699 8 1 -0.001183517 0.000717797 0.000710201 9 6 -0.006078878 0.006285579 -0.002630909 10 1 0.000822080 -0.000648680 0.000421327 11 1 -0.000026613 0.000091573 -0.000532490 12 6 0.001941824 -0.007324224 -0.001447573 13 1 0.000070672 0.000559921 0.000324979 14 1 -0.000526807 0.000358485 -0.000586976 15 1 -0.000625060 -0.000709637 0.000077076 16 1 0.001001719 -0.000018816 -0.000447494 ------------------------------------------------------------------- Cartesian Forces: Max 0.007324224 RMS 0.002045740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006752871 RMS 0.000928335 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 30 31 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 --- -0.10561 0.00141 0.00460 0.00791 0.01211 Eigenvalues --- 0.01280 0.01478 0.01676 0.02013 0.02065 Eigenvalues --- 0.02231 0.02498 0.03146 0.03491 0.03614 Eigenvalues --- 0.04167 0.05154 0.05303 0.05538 0.06095 Eigenvalues --- 0.06272 0.06989 0.07417 0.08386 0.09123 Eigenvalues --- 0.09962 0.11396 0.13520 0.30857 0.31433 Eigenvalues --- 0.32743 0.33174 0.34106 0.35815 0.38052 Eigenvalues --- 0.38929 0.40086 0.40412 0.41650 0.45259 Eigenvalues --- 0.50488 0.52404 Eigenvectors required to have negative eigenvalues: R5 R10 D37 D42 R17 1 -0.53694 -0.47472 -0.22438 0.21230 0.20807 R14 D38 D33 R1 D36 1 -0.18924 -0.16913 0.16735 0.14590 0.13902 RFO step: Lambda0=1.898310640D-04 Lambda=-6.22383659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01723925 RMS(Int)= 0.00034434 Iteration 2 RMS(Cart)= 0.00027183 RMS(Int)= 0.00019776 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61675 0.00109 0.00000 -0.00978 -0.00960 2.60715 R2 2.63221 0.00303 0.00000 0.01187 0.01202 2.64423 R3 2.08230 -0.00002 0.00000 0.00194 0.00194 2.08424 R4 2.08031 -0.00105 0.00000 -0.00456 -0.00456 2.07575 R5 3.95908 -0.00170 0.00000 0.09906 0.09915 4.05823 R6 2.08104 0.00025 0.00000 -0.00184 -0.00184 2.07919 R7 4.48939 -0.00006 0.00000 0.01184 0.01177 4.50116 R8 2.61277 0.00213 0.00000 0.00049 0.00048 2.61325 R9 2.07930 -0.00008 0.00000 -0.00548 -0.00539 2.07391 R10 4.00951 -0.00202 0.00000 -0.04605 -0.04621 3.96330 R11 4.51820 -0.00059 0.00000 -0.03854 -0.03844 4.47976 R12 2.08057 -0.00055 0.00000 0.00018 0.00018 2.08075 R13 2.08230 -0.00003 0.00000 0.00109 0.00109 2.08340 R14 4.87509 -0.00085 0.00000 -0.05257 -0.05269 4.82240 R15 2.07909 0.00025 0.00000 -0.00121 -0.00123 2.07786 R16 2.07981 -0.00030 0.00000 -0.00150 -0.00150 2.07830 R17 2.60921 0.00675 0.00000 0.01727 0.01712 2.62633 R18 2.08048 -0.00024 0.00000 -0.00402 -0.00402 2.07646 R19 2.07807 0.00115 0.00000 -0.00235 -0.00229 2.07578 A1 2.10958 0.00028 0.00000 0.01224 0.01233 2.12191 A2 2.08554 -0.00003 0.00000 0.00941 0.00900 2.09454 A3 2.07065 -0.00017 0.00000 -0.01439 -0.01484 2.05581 A4 2.09844 -0.00042 0.00000 -0.01238 -0.01254 2.08590 A5 1.74067 -0.00032 0.00000 -0.03282 -0.03251 1.70816 A6 2.11620 -0.00022 0.00000 0.00743 0.00681 2.12301 A7 2.22018 -0.00003 0.00000 -0.03518 -0.03530 2.18489 A8 1.78190 -0.00003 0.00000 0.01581 0.01544 1.79734 A9 1.98756 0.00063 0.00000 0.02158 0.02152 2.00909 A10 1.53310 0.00009 0.00000 0.02905 0.02894 1.56204 A11 1.56209 0.00044 0.00000 -0.01839 -0.01850 1.54359 A12 1.28671 0.00028 0.00000 -0.02199 -0.02193 1.26478 A13 2.08359 0.00084 0.00000 0.02021 0.02016 2.10375 A14 1.73766 -0.00066 0.00000 -0.00204 -0.00202 1.73564 A15 2.21237 -0.00058 0.00000 0.00061 0.00048 2.21286 A16 2.12655 -0.00081 0.00000 -0.03520 -0.03526 2.09129 A17 1.54873 0.00046 0.00000 -0.00465 -0.00463 1.54410 A18 1.99869 -0.00012 0.00000 0.01543 0.01558 2.01428 A19 1.55913 0.00017 0.00000 0.00267 0.00262 1.56175 A20 1.26914 0.00012 0.00000 0.00484 0.00484 1.27399 A21 2.10896 0.00048 0.00000 0.00861 0.00860 2.11756 A22 2.06901 -0.00009 0.00000 0.00273 0.00250 2.07152 A23 2.08915 -0.00033 0.00000 -0.00574 -0.00598 2.08316 A24 1.59454 -0.00047 0.00000 0.00800 0.00803 1.60257 A25 1.90851 0.00056 0.00000 0.01416 0.01412 1.92263 A26 1.38393 0.00050 0.00000 0.00105 0.00119 1.38512 A27 1.33004 -0.00032 0.00000 0.00861 0.00857 1.33861 A28 2.33624 0.00059 0.00000 0.01928 0.01925 2.35549 A29 2.00627 0.00025 0.00000 0.01389 0.01377 2.02004 A30 2.10592 -0.00072 0.00000 -0.02271 -0.02260 2.08332 A31 2.09001 0.00019 0.00000 -0.00024 -0.00054 2.08947 A32 1.92554 -0.00032 0.00000 -0.00920 -0.00928 1.91626 A33 1.59784 0.00018 0.00000 -0.00562 -0.00569 1.59215 A34 2.09342 -0.00029 0.00000 -0.00864 -0.00899 2.08444 A35 2.09192 -0.00015 0.00000 0.00947 0.00861 2.10053 A36 2.00367 0.00032 0.00000 0.02615 0.02556 2.02922 D1 2.96243 -0.00014 0.00000 -0.00614 -0.00581 2.95662 D2 1.03831 0.00028 0.00000 0.00190 0.00187 1.04018 D3 -0.62638 0.00000 0.00000 0.04265 0.04281 -0.58357 D4 0.99352 0.00020 0.00000 -0.00520 -0.00484 0.98867 D5 0.02299 -0.00054 0.00000 -0.04616 -0.04611 -0.02312 D6 -1.90113 -0.00012 0.00000 -0.03813 -0.03843 -1.93956 D7 2.71737 -0.00040 0.00000 0.00263 0.00251 2.71988 D8 -1.94592 -0.00019 0.00000 -0.04523 -0.04514 -1.99107 D9 0.02077 -0.00016 0.00000 -0.02029 -0.02001 0.00076 D10 -2.92863 -0.00043 0.00000 -0.05279 -0.05269 -2.98132 D11 2.96190 0.00025 0.00000 0.02207 0.02205 2.98395 D12 0.01250 -0.00002 0.00000 -0.01042 -0.01063 0.00188 D13 -0.92966 0.00007 0.00000 0.00451 0.00442 -0.92524 D14 1.21456 -0.00025 0.00000 -0.01006 -0.01040 1.20416 D15 -3.09388 0.00065 0.00000 0.02462 0.02478 -3.06910 D16 -0.94966 0.00033 0.00000 0.01005 0.00997 -0.93970 D17 1.19369 -0.00010 0.00000 0.00534 0.00575 1.19945 D18 -2.94527 -0.00042 0.00000 -0.00923 -0.00907 -2.95433 D19 -2.95670 -0.00041 0.00000 -0.00889 -0.00897 -2.96567 D20 -0.00950 -0.00011 0.00000 0.02492 0.02487 0.01536 D21 -1.04979 0.00022 0.00000 -0.00804 -0.00816 -1.05795 D22 1.89741 0.00052 0.00000 0.02577 0.02567 1.92308 D23 -0.98638 0.00064 0.00000 0.00563 0.00563 -0.98074 D24 1.96082 0.00095 0.00000 0.03944 0.03947 2.00029 D25 0.61181 -0.00018 0.00000 -0.01409 -0.01407 0.59773 D26 -2.72418 0.00012 0.00000 0.01972 0.01976 -2.70442 D27 -1.24572 -0.00051 0.00000 -0.00894 -0.00906 -1.25478 D28 0.88886 -0.00037 0.00000 -0.00222 -0.00239 0.88647 D29 2.90443 0.00034 0.00000 0.02658 0.02651 2.93094 D30 -1.24418 0.00048 0.00000 0.03330 0.03318 -1.21100 D31 0.02650 -0.00006 0.00000 -0.00139 -0.00144 0.02506 D32 -1.79352 0.00009 0.00000 0.01665 0.01665 -1.77688 D33 1.82397 0.00027 0.00000 -0.05428 -0.05435 1.76962 D34 0.08914 -0.00032 0.00000 -0.00962 -0.00977 0.07937 D35 -1.73088 -0.00017 0.00000 0.00841 0.00832 -1.72256 D36 1.88661 0.00001 0.00000 -0.06252 -0.06267 1.82394 D37 -1.75517 -0.00083 0.00000 -0.00198 -0.00189 -1.75706 D38 2.70800 -0.00069 0.00000 0.01606 0.01619 2.72419 D39 0.04230 -0.00051 0.00000 -0.05487 -0.05480 -0.01250 D40 1.82904 -0.00018 0.00000 0.01801 0.01796 1.84700 D41 0.00902 -0.00003 0.00000 0.03604 0.03605 0.04506 D42 -2.65668 0.00015 0.00000 -0.03489 -0.03495 -2.69162 Item Value Threshold Converged? Maximum Force 0.006753 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.050456 0.001800 NO RMS Displacement 0.017253 0.001200 NO Predicted change in Energy=-2.331014D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182399 0.994649 -0.426567 2 6 0 1.529410 0.765713 -0.617787 3 6 0 0.487423 3.400733 -0.416744 4 6 0 -0.333472 2.291512 -0.326756 5 1 0 -0.492839 0.153524 -0.196313 6 1 0 -1.385284 2.420763 -0.022680 7 1 0 0.103256 4.399843 -0.174625 8 1 0 1.924549 -0.254255 -0.517299 9 6 0 1.744624 3.032255 1.221022 10 1 0 2.384744 3.875123 0.922960 11 1 0 0.942740 3.270640 1.934950 12 6 0 2.247842 1.738349 1.156951 13 1 0 1.808770 0.956245 1.791709 14 1 0 2.153096 1.451844 -1.210081 15 1 0 1.364615 3.380255 -1.081954 16 1 0 3.271155 1.557781 0.800821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379644 0.000000 3 C 2.425361 2.840684 0.000000 4 C 1.399264 2.425509 1.382872 0.000000 5 H 1.102930 2.154509 3.399098 2.147885 0.000000 6 H 2.157441 3.404230 2.150037 1.102486 2.442740 7 H 3.415419 3.929022 1.097464 2.158456 4.288010 8 H 2.145479 1.098439 3.928661 3.408210 2.472464 9 C 3.050727 2.926559 2.097286 2.694958 3.911799 10 H 3.868937 3.574063 2.370587 3.385013 4.835655 11 H 3.366752 3.624267 2.398897 2.775378 4.039751 12 C 2.706783 2.147524 2.887752 3.028293 3.443011 13 H 2.750874 2.433108 3.549471 3.295457 3.145473 14 H 2.169463 1.100261 2.683657 2.769174 3.116783 15 H 2.741949 2.660534 1.101086 2.153876 3.827047 16 H 3.371055 2.381910 3.553604 3.847483 4.139307 6 7 8 9 10 6 H 0.000000 7 H 2.481048 0.000000 8 H 4.284316 5.009508 0.000000 9 C 3.423016 2.551905 3.722268 0.000000 10 H 4.150001 2.585578 4.397487 1.099555 0.000000 11 H 3.158212 2.535773 4.404812 1.099791 1.862498 12 C 3.880312 3.668228 2.622614 1.389793 2.153902 13 H 3.954593 4.316668 2.609643 2.153977 3.099406 14 H 3.856016 3.736939 1.855521 2.928277 3.236635 15 H 3.099134 1.858449 3.720488 2.359917 2.303311 16 H 4.806799 4.366280 2.614242 2.163548 2.484093 11 12 13 14 15 11 H 0.000000 12 C 2.157890 0.000000 13 H 2.475269 1.098813 0.000000 14 H 3.829387 2.386190 3.061850 0.000000 15 H 3.048230 2.913528 3.785636 2.087316 0.000000 16 H 3.105101 1.098455 1.866085 2.303260 3.240548 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 -1.355115 0.471763 -0.290269 2 6 0 -0.644514 1.337092 0.515751 3 6 0 -0.120475 -1.454836 0.513629 4 6 0 -1.098768 -0.903814 -0.293622 5 1 0 -2.036839 0.869656 -1.060587 6 1 0 -1.582747 -1.530506 -1.060757 7 1 0 0.184183 -2.501326 0.385294 8 1 0 -0.747098 2.420829 0.368927 9 6 0 1.555458 -0.440657 -0.235568 10 1 0 2.173645 -0.860371 0.571095 11 1 0 1.532016 -1.020018 -1.170090 12 6 0 1.312932 0.927454 -0.266848 13 1 0 1.057909 1.408886 -1.221090 14 1 0 -0.278717 1.032846 1.507820 15 1 0 0.075789 -1.024146 1.507800 16 1 0 1.724756 1.582139 0.513146 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3515945 3.8690684 2.4555183 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 142.1701615209 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=883512. SCF Done: E(RAM1) = 0.111976265009 A.U. after 13 cycles Convg = 0.8720D-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 -0.003037750 0.002112460 -0.000813080 2 6 -0.001339097 0.000166272 0.001245525 3 6 0.000387064 -0.003729436 -0.000921726 4 6 -0.001240579 0.000410155 -0.000867101 5 1 0.001096554 -0.000047048 0.000384159 6 1 0.000600552 -0.000819473 0.000451419 7 1 -0.000399414 0.000378839 -0.000137791 8 1 0.001114209 0.000283425 0.000427506 9 6 0.004711295 -0.008015709 0.000190557 10 1 0.000274380 0.000902932 0.000688553 11 1 0.000055421 0.000108888 -0.000498520 12 6 -0.004357505 0.007070359 -0.000970237 13 1 0.000913710 -0.000645287 -0.000479138 14 1 -0.000001641 -0.000087494 0.000442642 15 1 0.000690483 0.001830716 -0.000113880 16 1 0.000532318 0.000080400 0.000971113 ------------------------------------------------------------------- Cartesian Forces: Max 0.008015709 RMS 0.002063047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007737052 RMS 0.000970497 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 23 30 31 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 --- -0.10598 -0.00074 0.00205 0.00773 0.01236 Eigenvalues --- 0.01309 0.01477 0.01689 0.02045 0.02154 Eigenvalues --- 0.02287 0.02545 0.03090 0.03497 0.03743 Eigenvalues --- 0.04259 0.05157 0.05370 0.05632 0.06118 Eigenvalues --- 0.06357 0.06956 0.07468 0.08493 0.09215 Eigenvalues --- 0.10106 0.11409 0.13526 0.30869 0.31447 Eigenvalues --- 0.32783 0.33445 0.34148 0.35953 0.38076 Eigenvalues --- 0.38967 0.40095 0.40423 0.41653 0.45798 Eigenvalues --- 0.50693 0.52449 Eigenvectors required to have negative eigenvalues: R5 R10 D37 D42 R17 1 0.55020 0.46385 0.21863 -0.21366 -0.21331 D33 R14 D38 R1 D36 1 -0.17503 0.17418 0.16900 -0.14663 -0.14646 RFO step: Lambda0=7.831669262D-06 Lambda=-8.34885930D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.04464804 RMS(Int)= 0.00183891 Iteration 2 RMS(Cart)= 0.00172621 RMS(Int)= 0.00085461 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00085461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60715 0.00038 0.00000 -0.00249 -0.00277 2.60438 R2 2.64423 -0.00249 0.00000 -0.01400 -0.01364 2.63059 R3 2.08424 -0.00056 0.00000 -0.00112 -0.00112 2.08312 R4 2.07575 0.00018 0.00000 -0.00387 -0.00387 2.07187 R5 4.05823 -0.00100 0.00000 0.09053 0.08950 4.14774 R6 2.07919 -0.00029 0.00000 -0.00244 -0.00244 2.07675 R7 4.50116 0.00034 0.00000 0.08430 0.08498 4.58614 R8 2.61325 -0.00012 0.00000 0.00453 0.00518 2.61843 R9 2.07391 0.00000 0.00000 0.00077 0.00106 2.07496 R10 3.96330 0.00066 0.00000 -0.09658 -0.09784 3.86546 R11 4.47976 0.00056 0.00000 -0.06011 -0.05940 4.42036 R12 2.08075 0.00058 0.00000 0.00217 0.00217 2.08292 R13 2.08340 -0.00054 0.00000 -0.00454 -0.00454 2.07886 R14 4.82240 0.00065 0.00000 -0.13800 -0.13781 4.68459 R15 2.07786 0.00028 0.00000 0.00568 0.00562 2.08347 R16 2.07830 -0.00034 0.00000 0.00288 0.00288 2.08118 R17 2.62633 -0.00774 0.00000 -0.03266 -0.03299 2.59334 R18 2.07646 -0.00018 0.00000 -0.00255 -0.00255 2.07390 R19 2.07578 -0.00023 0.00000 0.00006 0.00027 2.07605 A1 2.12191 -0.00081 0.00000 -0.00385 -0.00424 2.11766 A2 2.09454 -0.00048 0.00000 -0.01623 -0.01620 2.07834 A3 2.05581 0.00123 0.00000 0.02320 0.02330 2.07911 A4 2.08590 0.00044 0.00000 0.01616 0.01599 2.10189 A5 1.70816 0.00078 0.00000 0.01396 0.01366 1.72181 A6 2.12301 -0.00014 0.00000 -0.00498 -0.00568 2.11734 A7 2.18489 0.00069 0.00000 -0.00023 -0.00246 2.18243 A8 1.79734 -0.00070 0.00000 -0.00373 -0.00347 1.79387 A9 2.00909 -0.00022 0.00000 0.01105 0.01005 2.01914 A10 1.56204 -0.00080 0.00000 0.02856 0.02883 1.59088 A11 1.54359 -0.00041 0.00000 -0.07225 -0.07277 1.47082 A12 1.26478 -0.00029 0.00000 -0.09011 -0.09007 1.17471 A13 2.10375 -0.00084 0.00000 -0.01976 -0.02007 2.08368 A14 1.73564 0.00040 0.00000 0.02961 0.02965 1.76529 A15 2.21286 0.00050 0.00000 0.04433 0.04248 2.25533 A16 2.09129 0.00153 0.00000 0.02764 0.02547 2.11676 A17 1.54410 -0.00018 0.00000 -0.05792 -0.05723 1.48687 A18 2.01428 -0.00069 0.00000 -0.02872 -0.02789 1.98638 A19 1.56175 -0.00033 0.00000 0.05495 0.05308 1.61482 A20 1.27399 -0.00041 0.00000 0.06295 0.06113 1.33511 A21 2.11756 -0.00087 0.00000 -0.01193 -0.01142 2.10613 A22 2.07152 -0.00035 0.00000 -0.00122 -0.00166 2.06985 A23 2.08316 0.00114 0.00000 0.01072 0.01046 2.09363 A24 1.60257 -0.00027 0.00000 0.03207 0.03188 1.63445 A25 1.92263 0.00025 0.00000 0.00563 0.00451 1.92714 A26 1.38512 -0.00025 0.00000 -0.01996 -0.01960 1.36552 A27 1.33861 -0.00019 0.00000 0.03803 0.03832 1.37693 A28 2.35549 0.00019 0.00000 0.02505 0.02325 2.37874 A29 2.02004 -0.00042 0.00000 -0.01418 -0.01467 2.00537 A30 2.08332 0.00038 0.00000 -0.00507 -0.00529 2.07803 A31 2.08947 0.00005 0.00000 -0.00379 -0.00422 2.08525 A32 1.91626 0.00023 0.00000 -0.00804 -0.01034 1.90591 A33 1.59215 -0.00077 0.00000 -0.06459 -0.06298 1.52917 A34 2.08444 0.00093 0.00000 0.01666 0.01523 2.09967 A35 2.10053 -0.00054 0.00000 -0.00099 -0.00130 2.09923 A36 2.02922 -0.00050 0.00000 0.01226 0.01133 2.04055 D1 2.95662 -0.00035 0.00000 -0.01220 -0.01277 2.94385 D2 1.04018 -0.00017 0.00000 -0.02247 -0.02352 1.01665 D3 -0.58357 -0.00014 0.00000 0.05543 0.05502 -0.52854 D4 0.98867 -0.00021 0.00000 -0.07171 -0.07167 0.91700 D5 -0.02312 0.00001 0.00000 -0.03723 -0.03717 -0.06029 D6 -1.93956 0.00019 0.00000 -0.04751 -0.04792 -1.98749 D7 2.71988 0.00022 0.00000 0.03039 0.03062 2.75050 D8 -1.99107 0.00015 0.00000 -0.09675 -0.09607 -2.08714 D9 0.00076 -0.00002 0.00000 -0.04024 -0.03993 -0.03917 D10 -2.98132 0.00042 0.00000 -0.02363 -0.02311 -3.00442 D11 2.98395 -0.00052 0.00000 -0.01920 -0.01904 2.96491 D12 0.00188 -0.00008 0.00000 -0.00259 -0.00222 -0.00034 D13 -0.92524 -0.00022 0.00000 0.08756 0.08740 -0.83784 D14 1.20416 0.00052 0.00000 0.07546 0.07592 1.28009 D15 -3.06910 -0.00076 0.00000 0.06631 0.06627 -3.00284 D16 -0.93970 -0.00002 0.00000 0.05422 0.05479 -0.88491 D17 1.19945 -0.00038 0.00000 0.07274 0.07229 1.27173 D18 -2.95433 0.00036 0.00000 0.06065 0.06081 -2.89352 D19 -2.96567 0.00049 0.00000 0.02156 0.02246 -2.94321 D20 0.01536 -0.00008 0.00000 0.00376 0.00428 0.01965 D21 -1.05795 0.00048 0.00000 -0.00300 -0.00171 -1.05966 D22 1.92308 -0.00009 0.00000 -0.02080 -0.01989 1.90320 D23 -0.98074 -0.00022 0.00000 -0.04825 -0.04958 -1.03033 D24 2.00029 -0.00079 0.00000 -0.06605 -0.06775 1.93253 D25 0.59773 0.00066 0.00000 0.08485 0.08643 0.68417 D26 -2.70442 0.00009 0.00000 0.06705 0.06826 -2.63616 D27 -1.25478 0.00084 0.00000 0.07206 0.07245 -1.18233 D28 0.88647 0.00083 0.00000 0.08408 0.08417 0.97064 D29 2.93094 -0.00069 0.00000 0.03110 0.03057 2.96151 D30 -1.21100 -0.00070 0.00000 0.04312 0.04229 -1.16871 D31 0.02506 -0.00032 0.00000 -0.10057 -0.09938 -0.07432 D32 -1.77688 0.00002 0.00000 -0.02265 -0.02133 -1.79820 D33 1.76962 0.00046 0.00000 -0.10369 -0.10326 1.66636 D34 0.07937 -0.00036 0.00000 -0.13481 -0.13564 -0.05626 D35 -1.72256 -0.00002 0.00000 -0.05690 -0.05758 -1.78014 D36 1.82394 0.00042 0.00000 -0.13793 -0.13952 1.68442 D37 -1.75706 -0.00056 0.00000 -0.11725 -0.11637 -1.87343 D38 2.72419 -0.00022 0.00000 -0.03933 -0.03832 2.68587 D39 -0.01250 0.00022 0.00000 -0.12037 -0.12025 -0.13275 D40 1.84700 -0.00047 0.00000 -0.05812 -0.05800 1.78899 D41 0.04506 -0.00013 0.00000 0.01980 0.02005 0.06512 D42 -2.69162 0.00031 0.00000 -0.06124 -0.06189 -2.75351 Item Value Threshold Converged? Maximum Force 0.007737 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.173986 0.001800 NO RMS Displacement 0.044924 0.001200 NO Predicted change in Energy=-4.514951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152545 0.990641 -0.422019 2 6 0 1.493412 0.734940 -0.611926 3 6 0 0.532871 3.374076 -0.406805 4 6 0 -0.331821 2.293283 -0.342601 5 1 0 -0.526933 0.151190 -0.201151 6 1 0 -1.383911 2.447523 -0.060637 7 1 0 0.161735 4.376641 -0.156251 8 1 0 1.887964 -0.280543 -0.488673 9 6 0 1.718918 3.028860 1.223605 10 1 0 2.336959 3.909471 0.982535 11 1 0 0.905852 3.215778 1.942548 12 6 0 2.281559 1.779308 1.150359 13 1 0 1.884405 0.956676 1.758610 14 1 0 2.133471 1.429812 -1.173364 15 1 0 1.394726 3.377468 -1.093909 16 1 0 3.291276 1.649850 0.737288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378177 0.000000 3 C 2.413637 2.815981 0.000000 4 C 1.392047 2.415045 1.385614 0.000000 5 H 1.102339 2.142730 3.398893 2.155607 0.000000 6 H 2.147976 3.393501 2.156938 1.100085 2.455057 7 H 3.396426 3.904227 1.098024 2.149117 4.281438 8 H 2.152215 1.096389 3.898617 3.401964 2.469977 9 C 3.052202 2.946540 2.045512 2.683208 3.918515 10 H 3.906917 3.651236 2.339155 3.389754 4.871105 11 H 3.333149 3.609033 2.384037 2.757668 4.004999 12 C 2.761715 2.194887 2.833012 3.053335 3.516387 13 H 2.784893 2.412775 3.515606 3.333656 3.209987 14 H 2.163668 1.098970 2.632431 2.741061 3.107704 15 H 2.773336 2.687936 1.102233 2.172760 3.859878 16 H 3.410305 2.426881 3.448289 3.834970 4.207774 6 7 8 9 10 6 H 0.000000 7 H 2.473794 0.000000 8 H 4.281439 4.977924 0.000000 9 C 3.408045 2.478979 3.729962 0.000000 10 H 4.131630 2.499336 4.463436 1.102527 0.000000 11 H 3.137830 2.511228 4.370313 1.101314 1.857660 12 C 3.917741 3.598197 2.661640 1.372338 2.137482 13 H 4.026682 4.281406 2.565346 2.146523 3.086437 14 H 3.826992 3.688639 1.858599 2.911060 3.292114 15 H 3.106971 1.843316 3.740406 2.365904 2.341463 16 H 4.809400 4.245918 2.683036 2.147203 2.465107 11 12 13 14 15 11 H 0.000000 12 C 2.140930 0.000000 13 H 2.468793 1.097462 0.000000 14 H 3.795475 2.354521 2.980329 0.000000 15 H 3.079807 2.894362 3.773180 2.084567 0.000000 16 H 3.097584 1.098597 1.871597 2.244887 3.151960 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 -1.410605 0.335873 -0.297080 2 6 0 -0.788419 1.279868 0.491038 3 6 0 0.036424 -1.412390 0.524701 4 6 0 -1.022729 -1.000731 -0.268179 5 1 0 -2.139017 0.666860 -1.055377 6 1 0 -1.456965 -1.691045 -1.006483 7 1 0 0.445993 -2.422821 0.394557 8 1 0 -0.972397 2.348281 0.327594 9 6 0 1.571287 -0.314676 -0.264816 10 1 0 2.269161 -0.715808 0.488597 11 1 0 1.560538 -0.858037 -1.222696 12 6 0 1.263829 1.022608 -0.243555 13 1 0 0.949953 1.533310 -1.162841 14 1 0 -0.355476 1.014672 1.465700 15 1 0 0.192317 -0.995503 1.533077 16 1 0 1.607165 1.656781 0.585215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417376 3.8258406 2.4548222 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 142.3351790732 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=883512. SCF Done: E(RAM1) = 0.112801212385 A.U. after 13 cycles Convg = 0.7304D-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 0.002166693 -0.007737688 -0.003240785 2 6 0.001135955 0.002361166 0.002962834 3 6 -0.002826323 0.002547645 -0.002104812 4 6 -0.000824591 0.004404983 0.000587766 5 1 -0.000762298 0.000773788 0.000891338 6 1 -0.000573558 0.000590776 0.001105716 7 1 -0.001677862 0.002061163 -0.000604284 8 1 0.000667777 -0.000395361 -0.000170240 9 6 -0.000906815 0.010798536 0.003596901 10 1 -0.000321651 0.000988930 -0.000013571 11 1 -0.000575336 0.000516948 -0.000185606 12 6 0.000792718 -0.011978369 -0.004958342 13 1 0.001702459 -0.001083792 0.000780274 14 1 0.000495877 -0.001129297 -0.001954593 15 1 0.000716769 -0.001534144 0.001331219 16 1 0.000790186 -0.001185284 0.001976185 ------------------------------------------------------------------- Cartesian Forces: Max 0.011978369 RMS 0.003106985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013783121 RMS 0.001737979 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 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 --- -0.10546 0.00058 0.00574 0.00776 0.01229 Eigenvalues --- 0.01366 0.01472 0.01739 0.02094 0.02184 Eigenvalues --- 0.02295 0.02571 0.03154 0.03520 0.03771 Eigenvalues --- 0.04274 0.05228 0.05409 0.05714 0.06035 Eigenvalues --- 0.06308 0.06930 0.07462 0.08549 0.09231 Eigenvalues --- 0.10137 0.11429 0.13557 0.30847 0.31420 Eigenvalues --- 0.32631 0.33538 0.34239 0.36064 0.38097 Eigenvalues --- 0.39074 0.40093 0.40431 0.41653 0.46709 Eigenvalues --- 0.50852 0.52528 Eigenvectors required to have negative eigenvalues: R5 R10 D37 D42 R17 1 -0.53573 -0.47925 -0.22668 0.20877 0.20820 R14 D33 D38 R1 D36 1 -0.19055 0.16669 -0.16656 0.14808 0.13624 RFO step: Lambda0=3.836729698D-05 Lambda=-1.93796136D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02689305 RMS(Int)= 0.00079142 Iteration 2 RMS(Cart)= 0.00071510 RMS(Int)= 0.00047253 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00047253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60438 0.00140 0.00000 0.00686 0.00679 2.61117 R2 2.63059 0.00784 0.00000 0.00909 0.00926 2.63985 R3 2.08312 0.00006 0.00000 -0.00045 -0.00045 2.08267 R4 2.07187 0.00059 0.00000 0.00424 0.00424 2.07611 R5 4.14774 -0.00083 0.00000 -0.11760 -0.11799 4.02975 R6 2.07675 0.00057 0.00000 0.00255 0.00255 2.07930 R7 4.58614 -0.00024 0.00000 -0.05747 -0.05724 4.52890 R8 2.61843 0.00079 0.00000 -0.00390 -0.00366 2.61478 R9 2.07496 0.00130 0.00000 0.00033 0.00028 2.07524 R10 3.86546 0.00060 0.00000 0.11596 0.11551 3.98096 R11 4.42036 0.00042 0.00000 0.06597 0.06637 4.48674 R12 2.08292 -0.00027 0.00000 -0.00247 -0.00247 2.08045 R13 2.07886 0.00091 0.00000 0.00221 0.00221 2.08107 R14 4.68459 0.00174 0.00000 0.14753 0.14763 4.83222 R15 2.08347 0.00050 0.00000 -0.00440 -0.00462 2.07885 R16 2.08118 0.00039 0.00000 -0.00253 -0.00253 2.07865 R17 2.59334 0.01378 0.00000 0.01787 0.01770 2.61104 R18 2.07390 0.00063 0.00000 0.00353 0.00353 2.07743 R19 2.07605 0.00039 0.00000 0.00194 0.00197 2.07802 A1 2.11766 0.00054 0.00000 -0.00136 -0.00143 2.11623 A2 2.07834 0.00090 0.00000 0.00816 0.00786 2.08620 A3 2.07911 -0.00148 0.00000 -0.01109 -0.01130 2.06781 A4 2.10189 0.00045 0.00000 -0.01097 -0.01118 2.09071 A5 1.72181 -0.00031 0.00000 0.01143 0.01133 1.73314 A6 2.11734 0.00005 0.00000 0.00224 0.00068 2.11801 A7 2.18243 -0.00014 0.00000 0.02256 0.02197 2.20440 A8 1.79387 -0.00004 0.00000 -0.01311 -0.01304 1.78083 A9 2.01914 -0.00075 0.00000 -0.01138 -0.01188 2.00726 A10 1.59088 -0.00043 0.00000 -0.02747 -0.02721 1.56367 A11 1.47082 0.00111 0.00000 0.06729 0.06715 1.53797 A12 1.17471 0.00106 0.00000 0.07029 0.06988 1.24459 A13 2.08368 0.00073 0.00000 0.00938 0.00916 2.09284 A14 1.76529 -0.00061 0.00000 -0.03145 -0.03123 1.73406 A15 2.25533 -0.00054 0.00000 -0.04110 -0.04107 2.21426 A16 2.11676 -0.00084 0.00000 0.00085 -0.00075 2.11601 A17 1.48687 -0.00008 0.00000 0.03483 0.03509 1.52196 A18 1.98638 0.00054 0.00000 0.01350 0.01371 2.00010 A19 1.61482 -0.00057 0.00000 -0.04417 -0.04453 1.57030 A20 1.33511 -0.00011 0.00000 -0.03940 -0.04011 1.29500 A21 2.10613 0.00116 0.00000 0.00381 0.00426 2.11039 A22 2.06985 0.00002 0.00000 -0.00076 -0.00101 2.06884 A23 2.09363 -0.00117 0.00000 -0.00392 -0.00412 2.08951 A24 1.63445 -0.00013 0.00000 -0.03287 -0.03278 1.60168 A25 1.92714 -0.00054 0.00000 -0.01199 -0.01228 1.91486 A26 1.36552 -0.00049 0.00000 -0.00256 -0.00246 1.36306 A27 1.37693 -0.00021 0.00000 -0.02439 -0.02460 1.35233 A28 2.37874 -0.00044 0.00000 -0.02967 -0.02967 2.34907 A29 2.00537 -0.00074 0.00000 0.01100 0.01026 2.01563 A30 2.07803 0.00111 0.00000 0.01468 0.01412 2.09215 A31 2.08525 0.00001 0.00000 0.00640 0.00545 2.09070 A32 1.90591 0.00030 0.00000 0.01538 0.01498 1.92089 A33 1.52917 0.00009 0.00000 0.04620 0.04648 1.57565 A34 2.09967 0.00023 0.00000 -0.00406 -0.00560 2.09407 A35 2.09923 0.00069 0.00000 -0.00539 -0.00673 2.09250 A36 2.04055 -0.00118 0.00000 -0.01858 -0.02006 2.02049 D1 2.94385 -0.00001 0.00000 0.00439 0.00411 2.94797 D2 1.01665 0.00008 0.00000 0.01677 0.01658 1.03323 D3 -0.52854 -0.00105 0.00000 -0.06975 -0.06990 -0.59845 D4 0.91700 0.00032 0.00000 0.03695 0.03733 0.95433 D5 -0.06029 0.00045 0.00000 0.04156 0.04146 -0.01882 D6 -1.98749 0.00054 0.00000 0.05394 0.05393 -1.93356 D7 2.75050 -0.00059 0.00000 -0.03258 -0.03255 2.71795 D8 -2.08714 0.00078 0.00000 0.07412 0.07468 -2.01246 D9 -0.03917 0.00015 0.00000 0.03637 0.03644 -0.00274 D10 -3.00442 0.00021 0.00000 0.04237 0.04241 -2.96202 D11 2.96491 -0.00013 0.00000 0.00066 0.00094 2.96584 D12 -0.00034 -0.00007 0.00000 0.00667 0.00691 0.00657 D13 -0.83784 0.00039 0.00000 -0.03568 -0.03600 -0.87385 D14 1.28009 0.00072 0.00000 -0.01985 -0.02008 1.26000 D15 -3.00284 0.00003 0.00000 -0.02373 -0.02375 -3.02659 D16 -0.88491 0.00037 0.00000 -0.00789 -0.00783 -0.89274 D17 1.27173 0.00058 0.00000 -0.02581 -0.02542 1.24632 D18 -2.89352 0.00091 0.00000 -0.00998 -0.00950 -2.90302 D19 -2.94321 -0.00022 0.00000 -0.01114 -0.01093 -2.95414 D20 0.01965 -0.00016 0.00000 -0.01689 -0.01665 0.00300 D21 -1.05966 -0.00002 0.00000 0.00278 0.00300 -1.05666 D22 1.90320 0.00004 0.00000 -0.00297 -0.00272 1.90048 D23 -1.03033 -0.00004 0.00000 0.01693 0.01636 -1.01397 D24 1.93253 0.00002 0.00000 0.01118 0.01064 1.94317 D25 0.68417 -0.00137 0.00000 -0.07085 -0.07054 0.61362 D26 -2.63616 -0.00131 0.00000 -0.07661 -0.07626 -2.71242 D27 -1.18233 -0.00075 0.00000 -0.01768 -0.01724 -1.19957 D28 0.97064 -0.00098 0.00000 -0.03042 -0.03010 0.94053 D29 2.96151 0.00038 0.00000 -0.00138 -0.00200 2.95951 D30 -1.16871 0.00016 0.00000 -0.01413 -0.01486 -1.18357 D31 -0.07432 0.00012 0.00000 0.03717 0.03748 -0.03684 D32 -1.79820 -0.00029 0.00000 -0.02824 -0.02780 -1.82600 D33 1.66636 0.00085 0.00000 0.07562 0.07560 1.74196 D34 -0.05626 0.00031 0.00000 0.04985 0.04947 -0.00680 D35 -1.78014 -0.00010 0.00000 -0.01556 -0.01581 -1.79595 D36 1.68442 0.00104 0.00000 0.08830 0.08759 1.77200 D37 -1.87343 0.00015 0.00000 0.06105 0.06145 -1.81198 D38 2.68587 -0.00026 0.00000 -0.00436 -0.00382 2.68205 D39 -0.13275 0.00088 0.00000 0.09950 0.09957 -0.03318 D40 1.78899 -0.00041 0.00000 -0.00966 -0.00969 1.77931 D41 0.06512 -0.00082 0.00000 -0.07507 -0.07496 -0.00984 D42 -2.75351 0.00032 0.00000 0.02879 0.02843 -2.72507 Item Value Threshold Converged? Maximum Force 0.013783 0.000450 NO RMS Force 0.001738 0.000300 NO Maximum Displacement 0.090893 0.001800 NO RMS Displacement 0.026720 0.001200 NO Predicted change in Energy=-1.102047D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164455 1.000333 -0.424053 2 6 0 1.514546 0.764355 -0.599733 3 6 0 0.501506 3.395868 -0.432534 4 6 0 -0.339392 2.300707 -0.342634 5 1 0 -0.506666 0.160574 -0.181098 6 1 0 -1.386825 2.440605 -0.032677 7 1 0 0.122796 4.398260 -0.192193 8 1 0 1.911067 -0.253056 -0.478757 9 6 0 1.736312 3.016985 1.231682 10 1 0 2.354990 3.887410 0.967532 11 1 0 0.911961 3.217195 1.931902 12 6 0 2.264811 1.743673 1.139630 13 1 0 1.867394 0.936894 1.771843 14 1 0 2.139591 1.438326 -1.204537 15 1 0 1.384758 3.385092 -1.089639 16 1 0 3.291725 1.601751 0.772872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381772 0.000000 3 C 2.419145 2.824724 0.000000 4 C 1.396948 2.421480 1.383680 0.000000 5 H 1.102101 2.150606 3.398052 2.152729 0.000000 6 H 2.152679 3.398429 2.153650 1.101254 2.448520 7 H 3.406083 3.912585 1.098169 2.153132 4.284195 8 H 2.150495 1.098630 3.911987 3.406582 2.470855 9 C 3.046157 2.911632 2.106636 2.701865 3.896919 10 H 3.882031 3.593903 2.374279 3.390259 4.837120 11 H 3.320205 3.576130 2.406440 2.753062 3.977461 12 C 2.721975 2.132450 2.882827 3.047830 3.454216 13 H 2.779565 2.403881 3.573720 3.346775 3.170617 14 H 2.168445 1.100320 2.666698 2.762596 3.111712 15 H 2.760293 2.669291 1.100925 2.169470 3.847135 16 H 3.402080 2.396590 3.529472 3.862370 4.173107 6 7 8 9 10 6 H 0.000000 7 H 2.477259 0.000000 8 H 4.281459 4.991470 0.000000 9 C 3.418304 2.557103 3.694497 0.000000 10 H 4.134591 2.566831 4.408205 1.100081 0.000000 11 H 3.122031 2.555284 4.341904 1.099976 1.860519 12 C 3.898007 3.661804 2.594463 1.381704 2.152524 13 H 4.013400 4.345355 2.546191 2.153075 3.096806 14 H 3.848822 3.722031 1.854656 2.930863 3.280593 15 H 3.113021 1.850531 3.726432 2.376473 2.329297 16 H 4.820935 4.335196 2.629278 2.152371 2.477821 11 12 13 14 15 11 H 0.000000 12 C 2.151549 0.000000 13 H 2.477548 1.099329 0.000000 14 H 3.809029 2.367284 3.030571 0.000000 15 H 3.062913 2.904891 3.796668 2.091142 0.000000 16 H 3.101013 1.099639 1.862443 2.294399 3.207145 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 -1.306397 0.601532 -0.291631 2 6 0 -0.496689 1.388793 0.504539 3 6 0 -0.269039 -1.426686 0.522296 4 6 0 -1.197002 -0.791103 -0.283611 5 1 0 -1.934326 1.074873 -1.063822 6 1 0 -1.736764 -1.365637 -1.052590 7 1 0 -0.072525 -2.499060 0.390489 8 1 0 -0.471306 2.476295 0.350643 9 6 0 1.497233 -0.589233 -0.263115 10 1 0 2.084262 -1.112171 0.506371 11 1 0 1.372305 -1.130643 -1.212439 12 6 0 1.408635 0.789472 -0.242386 13 1 0 1.223072 1.342114 -1.174415 14 1 0 -0.171723 1.052232 1.500445 15 1 0 -0.012478 -1.032766 1.517806 16 1 0 1.899040 1.358114 0.560954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3821982 3.8554240 2.4569110 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 142.2224191777 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=883512. SCF Done: E(RAM1) = 0.111718971537 A.U. after 14 cycles Convg = 0.7106D-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 0.000327108 -0.000804161 -0.000234617 2 6 -0.000802330 0.000210914 0.000372796 3 6 -0.001545675 -0.000600219 -0.000089730 4 6 0.001387481 0.001111573 -0.000034649 5 1 -0.000025744 0.000195363 0.000126949 6 1 -0.000217323 0.000052839 -0.000109044 7 1 -0.000425617 0.000631145 0.000010209 8 1 0.000472604 0.000138452 0.000015912 9 6 -0.000246482 0.000769871 -0.000215965 10 1 0.000073782 0.000438407 0.000207207 11 1 0.000144638 0.000407574 -0.000079623 12 6 -0.000070790 -0.001359607 -0.000540577 13 1 0.000367450 -0.000267954 -0.000160933 14 1 0.000048841 -0.000183793 -0.000228489 15 1 0.000165735 -0.000281561 0.000393883 16 1 0.000346322 -0.000458843 0.000566671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001545675 RMS 0.000520594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001864262 RMS 0.000292850 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 31 32 33 34 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 --- -0.10547 0.00000 0.00694 0.00878 0.01228 Eigenvalues --- 0.01369 0.01464 0.01718 0.02087 0.02185 Eigenvalues --- 0.02278 0.02565 0.03128 0.03538 0.03900 Eigenvalues --- 0.04312 0.05202 0.05370 0.05659 0.06093 Eigenvalues --- 0.06396 0.06962 0.07476 0.08539 0.09185 Eigenvalues --- 0.10131 0.11421 0.13527 0.30854 0.31446 Eigenvalues --- 0.32757 0.33471 0.34185 0.36095 0.38106 Eigenvalues --- 0.39107 0.40090 0.40429 0.41653 0.46956 Eigenvalues --- 0.50926 0.52601 Eigenvectors required to have negative eigenvalues: R5 R10 D37 R17 D42 1 0.54276 0.47075 0.22774 -0.20916 -0.20704 R14 D38 D33 R1 D36 1 0.18904 0.16904 -0.16698 -0.14874 -0.13718 RFO step: Lambda0=1.619298446D-06 Lambda=-2.23867010D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07325594 RMS(Int)= 0.00534767 Iteration 2 RMS(Cart)= 0.00512686 RMS(Int)= 0.00173368 Iteration 3 RMS(Cart)= 0.00002780 RMS(Int)= 0.00173351 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00173351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 -0.00022 0.00000 0.00376 0.00482 2.61599 R2 2.63985 0.00073 0.00000 -0.01109 -0.00977 2.63008 R3 2.08267 -0.00011 0.00000 0.00013 0.00013 2.08280 R4 2.07611 0.00004 0.00000 0.00008 0.00008 2.07619 R5 4.02975 -0.00029 0.00000 -0.07804 -0.08071 3.94903 R6 2.07930 0.00004 0.00000 0.00103 0.00103 2.08033 R7 4.52890 0.00007 0.00000 -0.08991 -0.08736 4.44153 R8 2.61478 -0.00108 0.00000 -0.00512 -0.00479 2.60998 R9 2.07524 0.00049 0.00000 -0.00194 -0.00017 2.07507 R10 3.98096 -0.00011 0.00000 0.05994 0.05726 4.03823 R11 4.48674 0.00012 0.00000 0.06531 0.06548 4.55222 R12 2.08045 -0.00010 0.00000 -0.00012 -0.00012 2.08032 R13 2.08107 0.00018 0.00000 0.00049 0.00049 2.08155 R14 4.83222 0.00035 0.00000 0.06595 0.06582 4.89805 R15 2.07885 0.00026 0.00000 -0.00024 0.00083 2.07968 R16 2.07865 -0.00008 0.00000 -0.00086 -0.00086 2.07780 R17 2.61104 0.00186 0.00000 -0.01463 -0.01593 2.59511 R18 2.07743 -0.00003 0.00000 0.00148 0.00148 2.07892 R19 2.07802 0.00016 0.00000 -0.00034 -0.00020 2.07782 A1 2.11623 0.00000 0.00000 -0.00210 -0.00305 2.11318 A2 2.08620 0.00017 0.00000 -0.00708 -0.00672 2.07948 A3 2.06781 -0.00016 0.00000 0.00778 0.00815 2.07596 A4 2.09071 0.00036 0.00000 -0.00253 -0.00216 2.08855 A5 1.73314 -0.00002 0.00000 -0.00874 -0.00784 1.72530 A6 2.11801 -0.00014 0.00000 -0.00541 -0.00567 2.11234 A7 2.20440 0.00002 0.00000 0.01280 0.00766 2.21206 A8 1.78083 -0.00015 0.00000 -0.00238 -0.00194 1.77889 A9 2.00726 -0.00023 0.00000 -0.00122 -0.00147 2.00579 A10 1.56367 -0.00034 0.00000 -0.06420 -0.06306 1.50061 A11 1.53797 0.00014 0.00000 0.03602 0.03411 1.57208 A12 1.24459 0.00021 0.00000 0.08279 0.08439 1.32898 A13 2.09284 0.00018 0.00000 0.00466 0.00504 2.09789 A14 1.73406 -0.00005 0.00000 0.00002 -0.00006 1.73400 A15 2.21426 0.00000 0.00000 -0.01339 -0.01820 2.19606 A16 2.11601 -0.00022 0.00000 0.00099 0.00066 2.11667 A17 1.52196 -0.00006 0.00000 0.06248 0.06353 1.58550 A18 2.00010 0.00011 0.00000 0.00000 0.00021 2.00030 A19 1.57030 -0.00026 0.00000 -0.02233 -0.02405 1.54625 A20 1.29500 -0.00012 0.00000 -0.06861 -0.06753 1.22747 A21 2.11039 0.00049 0.00000 0.00304 0.00148 2.11187 A22 2.06884 -0.00020 0.00000 -0.00068 -0.00020 2.06864 A23 2.08951 -0.00027 0.00000 -0.00087 0.00001 2.08952 A24 1.60168 -0.00008 0.00000 -0.05486 -0.05409 1.54759 A25 1.91486 -0.00002 0.00000 0.01964 0.01636 1.93122 A26 1.36306 -0.00009 0.00000 0.05837 0.05946 1.42252 A27 1.35233 -0.00014 0.00000 -0.09016 -0.08787 1.26445 A28 2.34907 0.00005 0.00000 0.00841 0.00076 2.34983 A29 2.01563 -0.00039 0.00000 0.00782 0.00691 2.02254 A30 2.09215 0.00029 0.00000 -0.00343 -0.00249 2.08966 A31 2.09070 0.00009 0.00000 0.00767 0.00786 2.09857 A32 1.92089 -0.00014 0.00000 -0.01197 -0.01907 1.90182 A33 1.57565 -0.00005 0.00000 0.04800 0.05121 1.62686 A34 2.09407 0.00013 0.00000 -0.01445 -0.01415 2.07992 A35 2.09250 0.00030 0.00000 0.00988 0.01068 2.10319 A36 2.02049 -0.00045 0.00000 -0.00554 -0.00608 2.01441 D1 2.94797 0.00002 0.00000 0.02149 0.02032 2.96829 D2 1.03323 0.00007 0.00000 0.03115 0.02866 1.06189 D3 -0.59845 -0.00005 0.00000 -0.00513 -0.00581 -0.60425 D4 0.95433 0.00015 0.00000 0.11255 0.11270 1.06703 D5 -0.01882 0.00001 0.00000 0.03012 0.03001 0.01119 D6 -1.93356 0.00006 0.00000 0.03979 0.03835 -1.89521 D7 2.71795 -0.00006 0.00000 0.00351 0.00389 2.72184 D8 -2.01246 0.00014 0.00000 0.12119 0.12239 -1.89007 D9 -0.00274 -0.00006 0.00000 0.03279 0.03344 0.03070 D10 -2.96202 -0.00014 0.00000 0.02360 0.02521 -2.93681 D11 2.96584 -0.00001 0.00000 0.02281 0.02232 2.98817 D12 0.00657 -0.00010 0.00000 0.01362 0.01409 0.02065 D13 -0.87385 0.00021 0.00000 -0.14465 -0.14374 -1.01758 D14 1.26000 0.00030 0.00000 -0.14236 -0.14170 1.11830 D15 -3.02659 -0.00012 0.00000 -0.13796 -0.13797 3.11863 D16 -0.89274 -0.00003 0.00000 -0.13567 -0.13594 -1.02867 D17 1.24632 0.00009 0.00000 -0.14449 -0.14406 1.10226 D18 -2.90302 0.00018 0.00000 -0.14220 -0.14202 -3.04504 D19 -2.95414 -0.00007 0.00000 0.01505 0.01700 -2.93714 D20 0.00300 0.00003 0.00000 0.02438 0.02532 0.02832 D21 -1.05666 0.00008 0.00000 0.02598 0.02892 -1.02774 D22 1.90048 0.00017 0.00000 0.03530 0.03723 1.93772 D23 -1.01397 0.00003 0.00000 0.10420 0.10448 -0.90949 D24 1.94317 0.00012 0.00000 0.11352 0.11279 2.05597 D25 0.61362 -0.00031 0.00000 -0.00039 0.00041 0.61404 D26 -2.71242 -0.00022 0.00000 0.00893 0.00873 -2.70369 D27 -1.19957 -0.00029 0.00000 -0.12974 -0.13042 -1.32999 D28 0.94053 -0.00024 0.00000 -0.14053 -0.14162 0.79891 D29 2.95951 -0.00001 0.00000 -0.12644 -0.12663 2.83288 D30 -1.18357 0.00004 0.00000 -0.13723 -0.13782 -1.32140 D31 -0.03684 0.00001 0.00000 0.16571 0.16627 0.12943 D32 -1.82600 0.00010 0.00000 0.12059 0.12192 -1.70407 D33 1.74196 0.00024 0.00000 0.14879 0.14804 1.88999 D34 -0.00680 0.00003 0.00000 0.24415 0.24329 0.23649 D35 -1.79595 0.00012 0.00000 0.19902 0.19894 -1.59701 D36 1.77200 0.00026 0.00000 0.22722 0.22505 1.99706 D37 -1.81198 -0.00019 0.00000 0.14605 0.14692 -1.66507 D38 2.68205 -0.00010 0.00000 0.10092 0.10256 2.78462 D39 -0.03318 0.00004 0.00000 0.12913 0.12868 0.09550 D40 1.77931 -0.00006 0.00000 0.11381 0.11309 1.89240 D41 -0.00984 0.00003 0.00000 0.06868 0.06874 0.05890 D42 -2.72507 0.00017 0.00000 0.09689 0.09485 -2.63022 Item Value Threshold Converged? Maximum Force 0.001864 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.277587 0.001800 NO RMS Displacement 0.075289 0.001200 NO Predicted change in Energy=-1.803462D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187975 1.003212 -0.431605 2 6 0 1.548680 0.811598 -0.599287 3 6 0 0.453257 3.402025 -0.424648 4 6 0 -0.349919 2.282627 -0.327638 5 1 0 -0.452393 0.135315 -0.204763 6 1 0 -1.396777 2.388213 -0.001653 7 1 0 0.058874 4.390083 -0.152650 8 1 0 1.969849 -0.199648 -0.515126 9 6 0 1.790694 3.011210 1.195547 10 1 0 2.458215 3.813222 0.845785 11 1 0 0.996323 3.317225 1.891450 12 6 0 2.219434 1.706920 1.165789 13 1 0 1.720502 0.963754 1.805338 14 1 0 2.152815 1.518157 -1.188943 15 1 0 1.321945 3.425337 -1.100467 16 1 0 3.253552 1.465725 0.880480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384323 0.000000 3 C 2.413447 2.817936 0.000000 4 C 1.391776 2.417105 1.381142 0.000000 5 H 1.102168 2.148790 3.397050 2.153265 0.000000 6 H 2.148144 3.393906 2.151596 1.101511 2.451258 7 H 3.400790 3.901867 1.098080 2.153857 4.285693 8 H 2.151493 1.098674 3.909001 3.402670 2.464909 9 C 3.041116 2.849262 2.136938 2.726380 3.906799 10 H 3.831693 3.453294 2.408929 3.406649 4.806484 11 H 3.377080 3.575897 2.380425 2.794121 4.076450 12 C 2.678376 2.089739 2.919290 3.027101 3.389250 13 H 2.711846 2.415553 3.538914 3.252024 3.073807 14 H 2.167793 1.100863 2.649831 2.754984 3.109336 15 H 2.756801 2.670997 1.100860 2.167528 3.843801 16 H 3.366489 2.350358 3.646131 3.887401 4.084333 6 7 8 9 10 6 H 0.000000 7 H 2.479759 0.000000 8 H 4.277248 4.984862 0.000000 9 C 3.461413 2.591935 3.642541 0.000000 10 H 4.196399 2.662044 4.265408 1.100519 0.000000 11 H 3.189644 2.491622 4.371242 1.099523 1.864553 12 C 3.860578 3.688586 2.553971 1.373272 2.143812 13 H 3.874497 4.281875 2.607725 2.137486 3.095874 14 H 3.842689 3.702222 1.854282 2.836570 3.082322 15 H 3.110380 1.850524 3.728662 2.379686 2.286801 16 H 4.822313 4.452550 2.523703 2.151219 2.478812 11 12 13 14 15 11 H 0.000000 12 C 2.148410 0.000000 13 H 2.463875 1.100115 0.000000 14 H 3.750058 2.363225 3.075707 0.000000 15 H 3.011525 2.982341 3.829091 2.082188 0.000000 16 H 3.089530 1.099535 1.859457 2.344543 3.390477 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 -1.141591 0.861524 -0.267587 2 6 0 -0.167515 1.422243 0.540572 3 6 0 -0.589774 -1.363370 0.487446 4 6 0 -1.337434 -0.515857 -0.306457 5 1 0 -1.648330 1.493633 -1.014867 6 1 0 -1.979423 -0.933738 -1.098007 7 1 0 -0.613863 -2.447374 0.313856 8 1 0 0.079693 2.487519 0.434928 9 6 0 1.365632 -0.858663 -0.211240 10 1 0 1.814429 -1.404179 0.632642 11 1 0 1.167785 -1.452008 -1.115535 12 6 0 1.512662 0.504042 -0.296638 13 1 0 1.374585 0.998327 -1.269710 14 1 0 0.078976 0.983692 1.519763 15 1 0 -0.274617 -1.068159 1.500076 16 1 0 2.148886 1.042768 0.420280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4046808 3.8762949 2.4751804 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 142.4350844704 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=883512. SCF Done: E(RAM1) = 0.112169865396 A.U. after 15 cycles Convg = 0.3396D-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 0.001596470 -0.006006005 -0.000486614 2 6 -0.000799014 -0.000651867 -0.000263412 3 6 0.001397059 0.001298283 0.000119768 4 6 -0.002359849 0.003733750 0.000216952 5 1 -0.000496724 0.000498033 -0.000066186 6 1 -0.000409302 0.000174132 0.000018532 7 1 -0.000331498 0.000319511 0.000064908 8 1 0.000441325 -0.000241311 0.000011909 9 6 -0.003954540 0.012558648 -0.001271788 10 1 -0.000311601 0.000762435 0.001340061 11 1 0.000265466 0.000595828 0.000248851 12 6 0.002476058 -0.011160152 -0.000446435 13 1 0.000929805 -0.001327659 0.000436560 14 1 0.000395608 -0.000358469 -0.000360595 15 1 0.000016895 -0.000133765 0.000358728 16 1 0.001143844 -0.000061392 0.000078759 ------------------------------------------------------------------- Cartesian Forces: Max 0.012558648 RMS 0.002805797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013614914 RMS 0.001604233 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 24 29 30 33 34 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 --- -0.10182 0.00119 0.00537 0.00866 0.01196 Eigenvalues --- 0.01356 0.01455 0.01665 0.01978 0.02176 Eigenvalues --- 0.02347 0.02560 0.03145 0.03299 0.03924 Eigenvalues --- 0.04309 0.05144 0.05284 0.05582 0.06346 Eigenvalues --- 0.06466 0.07014 0.07531 0.08683 0.09186 Eigenvalues --- 0.10122 0.11396 0.13577 0.30894 0.31461 Eigenvalues --- 0.32766 0.33486 0.34243 0.36172 0.38117 Eigenvalues --- 0.39163 0.40096 0.40430 0.41675 0.47352 Eigenvalues --- 0.51200 0.52881 Eigenvectors required to have negative eigenvalues: R5 R10 D37 D42 R17 1 -0.55465 -0.45368 -0.22539 0.20207 0.20040 D38 D33 R14 R1 D36 1 -0.17848 0.16976 -0.16481 0.14412 0.14271 RFO step: Lambda0=5.262732742D-05 Lambda=-9.73492307D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03428797 RMS(Int)= 0.00089102 Iteration 2 RMS(Cart)= 0.00082827 RMS(Int)= 0.00030216 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00030216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61599 0.00113 0.00000 -0.00295 -0.00277 2.61322 R2 2.63008 0.00653 0.00000 0.01763 0.01788 2.64795 R3 2.08280 -0.00012 0.00000 -0.00162 -0.00162 2.08118 R4 2.07619 0.00039 0.00000 0.00009 0.00009 2.07628 R5 3.94903 0.00035 0.00000 0.04065 0.04014 3.98918 R6 2.08033 0.00018 0.00000 -0.00024 -0.00024 2.08009 R7 4.44153 0.00074 0.00000 0.04957 0.05004 4.49157 R8 2.60998 0.00215 0.00000 0.00194 0.00200 2.61198 R9 2.07507 0.00064 0.00000 0.00019 0.00050 2.07557 R10 4.03823 -0.00055 0.00000 -0.00661 -0.00698 4.03125 R11 4.55222 0.00010 0.00000 0.00325 0.00328 4.55550 R12 2.08032 -0.00021 0.00000 -0.00075 -0.00075 2.07958 R13 2.08155 0.00041 0.00000 0.00044 0.00044 2.08199 R14 4.89805 -0.00010 0.00000 -0.00471 -0.00480 4.89325 R15 2.07968 -0.00013 0.00000 -0.00194 -0.00173 2.07795 R16 2.07780 0.00013 0.00000 0.00014 0.00014 2.07794 R17 2.59511 0.01361 0.00000 0.02540 0.02516 2.62027 R18 2.07892 0.00073 0.00000 -0.00082 -0.00082 2.07809 R19 2.07782 0.00068 0.00000 0.00102 0.00103 2.07885 A1 2.11318 -0.00007 0.00000 -0.00239 -0.00267 2.11051 A2 2.07948 0.00081 0.00000 0.01432 0.01445 2.09393 A3 2.07596 -0.00071 0.00000 -0.01120 -0.01108 2.06488 A4 2.08855 0.00053 0.00000 0.00890 0.00895 2.09749 A5 1.72530 0.00004 0.00000 0.00528 0.00545 1.73075 A6 2.11234 -0.00026 0.00000 -0.00137 -0.00146 2.11089 A7 2.21206 0.00013 0.00000 0.00000 -0.00097 2.21108 A8 1.77889 -0.00015 0.00000 0.00161 0.00165 1.78054 A9 2.00579 -0.00033 0.00000 -0.00351 -0.00354 2.00226 A10 1.50061 -0.00020 0.00000 0.02444 0.02449 1.52510 A11 1.57208 0.00019 0.00000 -0.01819 -0.01853 1.55356 A12 1.32898 0.00003 0.00000 -0.03842 -0.03817 1.29081 A13 2.09789 -0.00009 0.00000 -0.00504 -0.00483 2.09306 A14 1.73400 0.00027 0.00000 0.00541 0.00543 1.73943 A15 2.19606 0.00028 0.00000 0.01145 0.01056 2.20662 A16 2.11667 -0.00023 0.00000 0.00228 0.00221 2.11888 A17 1.58550 -0.00018 0.00000 -0.02237 -0.02208 1.56342 A18 2.00030 0.00030 0.00000 0.00446 0.00438 2.00469 A19 1.54625 -0.00025 0.00000 -0.01033 -0.01059 1.53565 A20 1.22747 0.00006 0.00000 0.01145 0.01169 1.23916 A21 2.11187 0.00115 0.00000 0.00576 0.00536 2.11723 A22 2.06864 -0.00037 0.00000 -0.00532 -0.00516 2.06348 A23 2.08952 -0.00075 0.00000 -0.00018 0.00003 2.08955 A24 1.54759 0.00057 0.00000 0.02257 0.02278 1.57037 A25 1.93122 -0.00091 0.00000 -0.01214 -0.01274 1.91848 A26 1.42252 0.00008 0.00000 -0.01704 -0.01676 1.40577 A27 1.26445 0.00030 0.00000 0.03615 0.03655 1.30101 A28 2.34983 -0.00081 0.00000 -0.00675 -0.00794 2.34189 A29 2.02254 -0.00096 0.00000 -0.00903 -0.00927 2.01327 A30 2.08966 0.00096 0.00000 0.00683 0.00704 2.09670 A31 2.09857 -0.00007 0.00000 -0.00448 -0.00443 2.09414 A32 1.90182 0.00018 0.00000 0.01520 0.01399 1.91581 A33 1.62686 -0.00039 0.00000 -0.02489 -0.02434 1.60252 A34 2.07992 0.00047 0.00000 0.01063 0.01073 2.09065 A35 2.10319 -0.00003 0.00000 -0.01150 -0.01131 2.09187 A36 2.01441 -0.00042 0.00000 0.00144 0.00133 2.01575 D1 2.96829 0.00015 0.00000 0.00223 0.00213 2.97041 D2 1.06189 0.00011 0.00000 -0.00643 -0.00683 1.05506 D3 -0.60425 -0.00009 0.00000 0.01218 0.01207 -0.59218 D4 1.06703 -0.00017 0.00000 -0.04354 -0.04352 1.02351 D5 0.01119 0.00002 0.00000 -0.00118 -0.00115 0.01004 D6 -1.89521 -0.00002 0.00000 -0.00984 -0.01011 -1.90532 D7 2.72184 -0.00022 0.00000 0.00876 0.00879 2.73063 D8 -1.89007 -0.00031 0.00000 -0.04696 -0.04680 -1.93687 D9 0.03070 -0.00042 0.00000 -0.02448 -0.02440 0.00630 D10 -2.93681 -0.00049 0.00000 -0.02610 -0.02587 -2.96268 D11 2.98817 -0.00013 0.00000 -0.01844 -0.01855 2.96962 D12 0.02065 -0.00019 0.00000 -0.02006 -0.02002 0.00064 D13 -1.01758 0.00051 0.00000 0.05705 0.05733 -0.96026 D14 1.11830 0.00091 0.00000 0.06200 0.06212 1.18042 D15 3.11863 -0.00002 0.00000 0.04512 0.04522 -3.11934 D16 -1.02867 0.00038 0.00000 0.05007 0.05001 -0.97866 D17 1.10226 0.00029 0.00000 0.05283 0.05297 1.15524 D18 -3.04504 0.00068 0.00000 0.05778 0.05776 -2.98728 D19 -2.93714 -0.00022 0.00000 -0.00725 -0.00697 -2.94411 D20 0.02832 -0.00011 0.00000 -0.00610 -0.00598 0.02234 D21 -1.02774 -0.00006 0.00000 -0.00465 -0.00425 -1.03199 D22 1.93772 0.00005 0.00000 -0.00350 -0.00326 1.93446 D23 -0.90949 -0.00032 0.00000 -0.03682 -0.03673 -0.94622 D24 2.05597 -0.00021 0.00000 -0.03567 -0.03574 2.02023 D25 0.61404 -0.00024 0.00000 -0.01309 -0.01301 0.60102 D26 -2.70369 -0.00013 0.00000 -0.01195 -0.01202 -2.71571 D27 -1.32999 -0.00047 0.00000 0.05012 0.05001 -1.27999 D28 0.79891 -0.00050 0.00000 0.05242 0.05219 0.85110 D29 2.83288 -0.00022 0.00000 0.04926 0.04928 2.88216 D30 -1.32140 -0.00024 0.00000 0.05156 0.05146 -1.26994 D31 0.12943 -0.00029 0.00000 -0.06771 -0.06767 0.06176 D32 -1.70407 -0.00016 0.00000 -0.05212 -0.05201 -1.75608 D33 1.88999 -0.00011 0.00000 -0.05400 -0.05426 1.83574 D34 0.23649 -0.00006 0.00000 -0.09668 -0.09664 0.13986 D35 -1.59701 0.00007 0.00000 -0.08109 -0.08098 -1.67798 D36 1.99706 0.00013 0.00000 -0.08297 -0.08322 1.91383 D37 -1.66507 -0.00062 0.00000 -0.06995 -0.06972 -1.73478 D38 2.78462 -0.00049 0.00000 -0.05435 -0.05406 2.73056 D39 0.09550 -0.00043 0.00000 -0.05624 -0.05631 0.03919 D40 1.89240 -0.00022 0.00000 -0.04960 -0.04971 1.84269 D41 0.05890 -0.00009 0.00000 -0.03401 -0.03405 0.02485 D42 -2.63022 -0.00003 0.00000 -0.03589 -0.03629 -2.66652 Item Value Threshold Converged? Maximum Force 0.013615 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.128943 0.001800 NO RMS Displacement 0.034217 0.001200 NO Predicted change in Energy=-5.088909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175303 0.993656 -0.427716 2 6 0 1.531255 0.784509 -0.600774 3 6 0 0.468842 3.402108 -0.430154 4 6 0 -0.347805 2.290616 -0.339873 5 1 0 -0.485716 0.146451 -0.186497 6 1 0 -1.399138 2.408760 -0.032341 7 1 0 0.073513 4.394617 -0.175199 8 1 0 1.950420 -0.226831 -0.507602 9 6 0 1.773860 3.022046 1.213989 10 1 0 2.421951 3.856001 0.907998 11 1 0 0.967602 3.284679 1.914052 12 6 0 2.242128 1.718306 1.153913 13 1 0 1.788736 0.945122 1.791030 14 1 0 2.140151 1.482146 -1.195892 15 1 0 1.355566 3.410730 -1.081819 16 1 0 3.276360 1.522056 0.834492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382859 0.000000 3 C 2.426275 2.830134 0.000000 4 C 1.401236 2.422250 1.382200 0.000000 5 H 1.101312 2.155671 3.401449 2.154063 0.000000 6 H 2.153533 3.398310 2.152753 1.101742 2.444616 7 H 3.411841 3.916504 1.098345 2.152079 4.284831 8 H 2.155693 1.098721 3.920494 3.412845 2.485399 9 C 3.060220 2.891159 2.133243 2.729641 3.916133 10 H 3.876155 3.536070 2.410665 3.417479 4.838720 11 H 3.370520 3.590670 2.399553 2.792604 4.046347 12 C 2.701562 2.110982 2.913590 3.044124 3.421778 13 H 2.743785 2.410979 3.565467 3.303923 3.117951 14 H 2.165490 1.100735 2.658173 2.752512 3.114183 15 H 2.768234 2.675688 1.100464 2.169473 3.853237 16 H 3.389533 2.376838 3.607781 3.886437 4.133755 6 7 8 9 10 6 H 0.000000 7 H 2.476436 0.000000 8 H 4.288561 4.999105 0.000000 9 C 3.463723 2.589397 3.681067 0.000000 10 H 4.192787 2.641701 4.346927 1.099606 0.000000 11 H 3.187027 2.529096 4.377333 1.099598 1.858409 12 C 3.891368 3.692164 2.574739 1.386587 2.159294 13 H 3.953411 4.325165 2.585212 2.155646 3.107076 14 H 3.839145 3.714202 1.852118 2.883226 3.184486 15 H 3.113477 1.853012 3.730338 2.365752 2.301047 16 H 4.837141 4.419198 2.572535 2.156733 2.486506 11 12 13 14 15 11 H 0.000000 12 C 2.157720 0.000000 13 H 2.482523 1.099679 0.000000 14 H 3.780972 2.363843 3.055092 0.000000 15 H 3.023516 2.940883 3.810527 2.085191 0.000000 16 H 3.098815 1.100082 1.860335 2.327020 3.305872 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 -1.234064 0.741099 -0.280113 2 6 0 -0.334895 1.416033 0.525031 3 6 0 -0.433649 -1.412270 0.500369 4 6 0 -1.278508 -0.659371 -0.293252 5 1 0 -1.806928 1.289003 -1.044649 6 1 0 -1.884648 -1.154258 -1.068827 7 1 0 -0.353851 -2.496119 0.341422 8 1 0 -0.196832 2.500038 0.410752 9 6 0 1.449573 -0.728859 -0.232536 10 1 0 1.971327 -1.264030 0.573998 11 1 0 1.297639 -1.303648 -1.157550 12 6 0 1.466180 0.657048 -0.272664 13 1 0 1.303676 1.177884 -1.227450 14 1 0 -0.045349 1.016304 1.508900 15 1 0 -0.126338 -1.067291 1.499154 16 1 0 2.033480 1.220042 0.483238 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3695940 3.8474192 2.4482470 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 142.1223859834 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=883512. SCF Done: E(RAM1) = 0.111766903302 A.U. after 14 cycles Convg = 0.7668D-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 0.000404159 0.003673030 0.000082669 2 6 -0.002211781 -0.000016640 -0.000553742 3 6 -0.000786336 -0.001953396 0.000245504 4 6 0.002237256 -0.001778211 -0.000191185 5 1 0.000192984 -0.000172617 -0.000177943 6 1 0.000107255 0.000119508 0.000142384 7 1 0.000035991 0.000284422 -0.000044693 8 1 -0.000119680 0.000013099 0.000496661 9 6 0.000612546 -0.004796391 0.000275752 10 1 0.000010734 -0.000199472 -0.000081703 11 1 0.000004681 -0.000107979 -0.000302251 12 6 -0.001013202 0.005276336 0.000716216 13 1 0.000263536 -0.000018042 -0.000144781 14 1 0.000344662 -0.000130111 -0.000293188 15 1 -0.000127814 -0.000038229 -0.000111720 16 1 0.000045009 -0.000155307 -0.000057981 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276336 RMS 0.001333903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005064121 RMS 0.000703244 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 24 29 30 33 34 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 --- -0.10441 -0.00263 0.00624 0.00737 0.01140 Eigenvalues --- 0.01352 0.01371 0.01653 0.01931 0.02202 Eigenvalues --- 0.02334 0.02578 0.03145 0.03205 0.03993 Eigenvalues --- 0.04369 0.05184 0.05320 0.05565 0.06321 Eigenvalues --- 0.06516 0.06998 0.07558 0.08671 0.09205 Eigenvalues --- 0.10178 0.11634 0.13629 0.30909 0.31460 Eigenvalues --- 0.32746 0.33623 0.34244 0.36287 0.38122 Eigenvalues --- 0.39191 0.40094 0.40431 0.41670 0.47649 Eigenvalues --- 0.51435 0.54228 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D37 D42 1 -0.56519 -0.44437 0.20905 -0.20761 0.20753 D33 D38 R14 D36 R1 1 0.17699 -0.16572 -0.16347 0.15206 0.15063 RFO step: Lambda0=1.563364589D-05 Lambda=-2.90224260D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.05713867 RMS(Int)= 0.00310119 Iteration 2 RMS(Cart)= 0.00308798 RMS(Int)= 0.00145472 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00145471 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61322 -0.00172 0.00000 -0.01445 -0.01421 2.59901 R2 2.64795 -0.00360 0.00000 -0.03576 -0.03582 2.61213 R3 2.08118 -0.00002 0.00000 0.00500 0.00500 2.08617 R4 2.07628 -0.00002 0.00000 -0.00149 -0.00149 2.07479 R5 3.98918 0.00028 0.00000 0.08552 0.08377 4.07295 R6 2.08009 0.00027 0.00000 0.00114 0.00114 2.08123 R7 4.49157 0.00018 0.00000 0.10610 0.10802 4.59960 R8 2.61198 -0.00212 0.00000 -0.01051 -0.01083 2.60115 R9 2.07557 0.00022 0.00000 0.00141 0.00224 2.07781 R10 4.03125 -0.00009 0.00000 -0.11968 -0.12195 3.90929 R11 4.55550 -0.00008 0.00000 -0.09018 -0.08944 4.46605 R12 2.07958 -0.00004 0.00000 0.00344 0.00344 2.08302 R13 2.08199 -0.00005 0.00000 0.00360 0.00360 2.08559 R14 4.89325 -0.00003 0.00000 -0.09670 -0.09628 4.79697 R15 2.07795 -0.00006 0.00000 0.00690 0.00713 2.08508 R16 2.07794 -0.00022 0.00000 0.00231 0.00231 2.08025 R17 2.62027 -0.00506 0.00000 -0.03205 -0.03201 2.58826 R18 2.07809 -0.00018 0.00000 -0.00113 -0.00113 2.07696 R19 2.07885 0.00004 0.00000 -0.00066 -0.00070 2.07816 A1 2.11051 0.00032 0.00000 0.01427 0.01509 2.12559 A2 2.09393 -0.00043 0.00000 -0.01695 -0.01761 2.07632 A3 2.06488 0.00012 0.00000 0.00624 0.00566 2.07054 A4 2.09749 -0.00004 0.00000 0.01286 0.01199 2.10949 A5 1.73075 -0.00016 0.00000 -0.00093 -0.00172 1.72903 A6 2.11089 0.00014 0.00000 0.00978 0.01031 2.12119 A7 2.21108 -0.00017 0.00000 -0.01650 -0.01977 2.19131 A8 1.78054 -0.00015 0.00000 0.01018 0.01174 1.79228 A9 2.00226 -0.00003 0.00000 -0.00740 -0.00771 1.99455 A10 1.52510 -0.00008 0.00000 0.04870 0.04955 1.57464 A11 1.55356 0.00015 0.00000 -0.04940 -0.05067 1.50289 A12 1.29081 0.00009 0.00000 -0.07937 -0.07869 1.21212 A13 2.09306 0.00008 0.00000 0.01568 0.01368 2.10673 A14 1.73943 -0.00004 0.00000 -0.00787 -0.00770 1.73173 A15 2.20662 -0.00006 0.00000 0.01159 0.00979 2.21641 A16 2.11888 -0.00003 0.00000 -0.02423 -0.02381 2.09507 A17 1.56342 -0.00001 0.00000 -0.04343 -0.04206 1.52135 A18 2.00469 -0.00008 0.00000 -0.00367 -0.00229 2.00240 A19 1.53565 0.00016 0.00000 0.03116 0.02948 1.56513 A20 1.23916 0.00010 0.00000 0.06330 0.06421 1.30337 A21 2.11723 -0.00017 0.00000 0.00322 0.00330 2.12053 A22 2.06348 0.00023 0.00000 0.00598 0.00559 2.06907 A23 2.08955 -0.00006 0.00000 -0.00761 -0.00750 2.08205 A24 1.57037 -0.00013 0.00000 0.01731 0.01674 1.58712 A25 1.91848 0.00013 0.00000 0.03870 0.03723 1.95571 A26 1.40577 0.00002 0.00000 -0.03846 -0.03694 1.36883 A27 1.30101 -0.00012 0.00000 0.04623 0.04678 1.34779 A28 2.34189 0.00020 0.00000 0.05634 0.05108 2.39297 A29 2.01327 0.00018 0.00000 -0.00296 -0.00439 2.00888 A30 2.09670 -0.00028 0.00000 -0.02666 -0.02568 2.07103 A31 2.09414 0.00010 0.00000 0.00282 0.00136 2.09550 A32 1.91581 -0.00020 0.00000 -0.02337 -0.02754 1.88827 A33 1.60252 0.00007 0.00000 -0.05050 -0.04949 1.55303 A34 2.09065 -0.00005 0.00000 -0.00123 -0.00186 2.08878 A35 2.09187 0.00022 0.00000 0.02489 0.02494 2.11682 A36 2.01575 -0.00010 0.00000 0.00133 0.00036 2.01610 D1 2.97041 -0.00026 0.00000 0.00254 0.00055 2.97096 D2 1.05506 0.00004 0.00000 -0.01411 -0.01730 1.03776 D3 -0.59218 -0.00007 0.00000 0.04293 0.04184 -0.55034 D4 1.02351 0.00006 0.00000 -0.07099 -0.07076 0.95274 D5 0.01004 -0.00027 0.00000 -0.02113 -0.02152 -0.01148 D6 -1.90532 0.00003 0.00000 -0.03779 -0.03937 -1.94468 D7 2.73063 -0.00008 0.00000 0.01926 0.01978 2.75041 D8 -1.93687 0.00005 0.00000 -0.09466 -0.09283 -2.02970 D9 0.00630 0.00004 0.00000 -0.04416 -0.04315 -0.03684 D10 -2.96268 0.00006 0.00000 -0.05393 -0.05192 -3.01460 D11 2.96962 0.00000 0.00000 -0.02325 -0.02351 2.94611 D12 0.00064 0.00002 0.00000 -0.03302 -0.03228 -0.03165 D13 -0.96026 0.00015 0.00000 0.12948 0.12713 -0.83313 D14 1.18042 0.00007 0.00000 0.09930 0.09875 1.27917 D15 -3.11934 0.00030 0.00000 0.11256 0.11080 -3.00854 D16 -0.97866 0.00022 0.00000 0.08237 0.08242 -0.89624 D17 1.15524 0.00031 0.00000 0.13054 0.12930 1.28454 D18 -2.98728 0.00023 0.00000 0.10035 0.10092 -2.88635 D19 -2.94411 -0.00008 0.00000 -0.01300 -0.01055 -2.95466 D20 0.02234 -0.00007 0.00000 -0.00175 -0.00044 0.02190 D21 -1.03199 -0.00013 0.00000 -0.00401 -0.00090 -1.03289 D22 1.93446 -0.00013 0.00000 0.00724 0.00922 1.94368 D23 -0.94622 -0.00006 0.00000 -0.05338 -0.05277 -0.99899 D24 2.02023 -0.00005 0.00000 -0.04213 -0.04266 1.97757 D25 0.60102 0.00002 0.00000 0.02312 0.02424 0.62526 D26 -2.71571 0.00003 0.00000 0.03437 0.03435 -2.68136 D27 -1.27999 0.00004 0.00000 0.08988 0.08975 -1.19023 D28 0.85110 0.00012 0.00000 0.10913 0.10846 0.95956 D29 2.88216 0.00004 0.00000 0.10946 0.10919 2.99135 D30 -1.26994 0.00013 0.00000 0.12871 0.12790 -1.14204 D31 0.06176 -0.00002 0.00000 -0.13918 -0.13772 -0.07596 D32 -1.75608 0.00006 0.00000 -0.05891 -0.05719 -1.81326 D33 1.83574 -0.00010 0.00000 -0.12180 -0.12139 1.71435 D34 0.13986 -0.00010 0.00000 -0.20565 -0.20834 -0.06848 D35 -1.67798 -0.00002 0.00000 -0.12538 -0.12780 -1.80578 D36 1.91383 -0.00018 0.00000 -0.18827 -0.19200 1.72183 D37 -1.73478 0.00002 0.00000 -0.16098 -0.15974 -1.89452 D38 2.73056 0.00009 0.00000 -0.08071 -0.07920 2.65136 D39 0.03919 -0.00007 0.00000 -0.14360 -0.14340 -0.10421 D40 1.84269 -0.00004 0.00000 -0.09023 -0.09018 1.75251 D41 0.02485 0.00003 0.00000 -0.00996 -0.00964 0.01521 D42 -2.66652 -0.00013 0.00000 -0.07285 -0.07384 -2.74036 Item Value Threshold Converged? Maximum Force 0.005064 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.204986 0.001800 NO RMS Displacement 0.057557 0.001200 NO Predicted change in Energy=-1.205364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.161470 1.013058 -0.408168 2 6 0 1.499058 0.756232 -0.599096 3 6 0 0.504410 3.395451 -0.417720 4 6 0 -0.329776 2.303308 -0.340135 5 1 0 -0.512843 0.176260 -0.155598 6 1 0 -1.388324 2.450828 -0.064904 7 1 0 0.131467 4.404198 -0.189006 8 1 0 1.898055 -0.261089 -0.492747 9 6 0 1.718368 3.001667 1.210407 10 1 0 2.341927 3.883849 0.985969 11 1 0 0.881447 3.185026 1.901602 12 6 0 2.288656 1.758501 1.137959 13 1 0 1.897210 0.942992 1.762211 14 1 0 2.137456 1.433834 -1.187528 15 1 0 1.388557 3.368845 -1.075451 16 1 0 3.315890 1.622013 0.769813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375339 0.000000 3 C 2.406968 2.826251 0.000000 4 C 1.382280 2.409386 1.376467 0.000000 5 H 1.103956 2.140281 3.386251 2.142872 0.000000 6 H 2.141698 3.390279 2.144583 1.103647 2.438924 7 H 3.398347 3.917414 1.099531 2.156229 4.276880 8 H 2.155535 1.097930 3.913841 3.400390 2.473332 9 C 2.999714 2.892123 2.068709 2.662101 3.850610 10 H 3.865159 3.606223 2.363333 3.375597 4.816544 11 H 3.251285 3.540336 2.359172 2.696271 3.902408 12 C 2.733334 2.155311 2.878067 3.055775 3.467733 13 H 2.779973 2.401911 3.564624 3.351087 3.173992 14 H 2.165405 1.101340 2.665967 2.749781 3.109735 15 H 2.738749 2.657982 1.102285 2.151448 3.828060 16 H 3.421817 2.434001 3.529834 3.871308 4.195924 6 7 8 9 10 6 H 0.000000 7 H 2.478068 0.000000 8 H 4.282269 4.997799 0.000000 9 C 3.403142 2.538445 3.684915 0.000000 10 H 4.131907 2.556846 4.423136 1.103378 0.000000 11 H 3.091610 2.533672 4.317651 1.100822 1.860037 12 C 3.930188 3.662514 2.624979 1.369649 2.131441 13 H 4.050512 4.347993 2.556296 2.138835 3.073917 14 H 3.837406 3.720766 1.847376 2.895484 3.281535 15 H 3.094354 1.854188 3.711543 2.338534 2.328862 16 H 4.849053 4.335947 2.674020 2.156304 2.472090 11 12 13 14 15 11 H 0.000000 12 C 2.144379 0.000000 13 H 2.465344 1.099080 0.000000 14 H 3.766558 2.352905 2.999934 0.000000 15 H 3.025524 2.881418 3.767734 2.077902 0.000000 16 H 3.106521 1.099714 1.859725 2.292444 3.189206 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 -1.266775 0.653149 -0.293640 2 6 0 -0.437130 1.414898 0.495654 3 6 0 -0.326813 -1.409119 0.516926 4 6 0 -1.228685 -0.728389 -0.269136 5 1 0 -1.871636 1.151983 -1.070830 6 1 0 -1.828758 -1.285777 -1.008912 7 1 0 -0.186040 -2.493284 0.399714 8 1 0 -0.364835 2.501096 0.352834 9 6 0 1.432412 -0.655296 -0.268207 10 1 0 2.028248 -1.216864 0.471430 11 1 0 1.253867 -1.179961 -1.219342 12 6 0 1.465270 0.713564 -0.235354 13 1 0 1.298352 1.284260 -1.159703 14 1 0 -0.101547 1.064838 1.484487 15 1 0 -0.047788 -1.012250 1.506711 16 1 0 1.990465 1.253122 0.566155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4182902 3.8951658 2.4732556 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 142.5630696695 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=883512. SCF Done: E(RAM1) = 0.112939623574 A.U. after 13 cycles Convg = 0.4868D-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 -0.000169360 -0.018005561 -0.001398394 2 6 0.009271197 0.000351483 -0.000447428 3 6 0.006951270 0.006739034 -0.004043998 4 6 -0.015460126 0.009407602 0.001606433 5 1 -0.000348757 0.000449837 -0.000208538 6 1 0.000321385 -0.000214139 0.000980635 7 1 -0.000460595 -0.000507609 -0.000089284 8 1 -0.000506057 -0.000290777 0.000939802 9 6 -0.000392473 0.017774994 0.005353318 10 1 -0.001588060 0.000959915 -0.000424420 11 1 0.000428227 0.000165500 0.001255743 12 6 0.001488296 -0.016956792 -0.002564705 13 1 0.000891856 -0.001467170 0.000307855 14 1 -0.000597822 -0.000553725 -0.001154555 15 1 0.000521747 0.001648378 -0.000477391 16 1 -0.000350727 0.000499029 0.000364926 ------------------------------------------------------------------- Cartesian Forces: Max 0.018005561 RMS 0.005610801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018532245 RMS 0.003089364 Search for a saddle point. Step number 39 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 31 32 33 34 35 36 38 39 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 0 Eigenvalues --- -0.10085 -0.00212 0.00254 0.00851 0.01238 Eigenvalues --- 0.01355 0.01371 0.01697 0.02091 0.02226 Eigenvalues --- 0.02436 0.02623 0.03165 0.03257 0.04297 Eigenvalues --- 0.05028 0.05169 0.05370 0.05673 0.06257 Eigenvalues --- 0.06480 0.06991 0.07589 0.08652 0.09235 Eigenvalues --- 0.10202 0.11859 0.13622 0.31016 0.31435 Eigenvalues --- 0.32593 0.33728 0.34174 0.36278 0.38127 Eigenvalues --- 0.39204 0.40089 0.40423 0.41651 0.47739 Eigenvalues --- 0.51426 0.58614 Eigenvectors required to have negative eigenvalues: R5 R10 R17 R14 D42 1 -0.53869 -0.46169 0.21455 -0.21059 0.20732 D37 R1 D33 D38 R11 1 -0.19341 0.15696 0.15591 -0.15320 -0.14387 RFO step: Lambda0=4.412044305D-05 Lambda=-2.98516096D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.08703228 RMS(Int)= 0.00586303 Iteration 2 RMS(Cart)= 0.00606804 RMS(Int)= 0.00169366 Iteration 3 RMS(Cart)= 0.00003161 RMS(Int)= 0.00169328 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00169328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59901 0.00692 0.00000 0.03191 0.03293 2.63194 R2 2.61213 0.01853 0.00000 0.06277 0.06417 2.67630 R3 2.08617 -0.00018 0.00000 -0.00594 -0.00594 2.08023 R4 2.07479 0.00018 0.00000 -0.00217 -0.00217 2.07262 R5 4.07295 0.00106 0.00000 -0.07320 -0.07460 3.99835 R6 2.08123 -0.00007 0.00000 -0.00136 -0.00136 2.07987 R7 4.59960 -0.00090 0.00000 0.07946 0.08107 4.68067 R8 2.60115 0.01158 0.00000 0.04260 0.04284 2.64399 R9 2.07781 -0.00061 0.00000 0.00209 0.00371 2.08152 R10 3.90929 0.00250 0.00000 0.08899 0.08791 3.99720 R11 4.46605 0.00048 0.00000 0.11434 0.11393 4.57999 R12 2.08302 0.00066 0.00000 -0.00166 -0.00166 2.08136 R13 2.08559 -0.00009 0.00000 -0.00711 -0.00711 2.07848 R14 4.79697 0.00099 0.00000 0.13095 0.12983 4.92679 R15 2.08508 -0.00028 0.00000 -0.00489 -0.00390 2.08118 R16 2.08025 0.00049 0.00000 -0.00218 -0.00218 2.07807 R17 2.58826 0.01840 0.00000 0.05145 0.05017 2.63843 R18 2.07696 0.00095 0.00000 0.00021 0.00021 2.07717 R19 2.07816 -0.00012 0.00000 -0.00219 -0.00187 2.07629 A1 2.12559 -0.00089 0.00000 -0.00607 -0.01016 2.11543 A2 2.07632 0.00104 0.00000 0.01565 0.01721 2.09352 A3 2.07054 -0.00023 0.00000 -0.01309 -0.01092 2.05962 A4 2.10949 -0.00080 0.00000 -0.01180 -0.01012 2.09937 A5 1.72903 0.00016 0.00000 0.00622 0.00643 1.73546 A6 2.12119 0.00032 0.00000 -0.00706 -0.00886 2.11233 A7 2.19131 0.00024 0.00000 -0.01121 -0.01446 2.17685 A8 1.79228 -0.00005 0.00000 -0.00792 -0.00777 1.78451 A9 1.99455 0.00034 0.00000 0.00856 0.00836 2.00291 A10 1.57464 0.00020 0.00000 0.03917 0.03904 1.61369 A11 1.50289 0.00043 0.00000 0.03215 0.03104 1.53392 A12 1.21212 0.00026 0.00000 0.00263 0.00561 1.21773 A13 2.10673 -0.00090 0.00000 -0.03035 -0.02758 2.07915 A14 1.73173 0.00014 0.00000 0.01131 0.01175 1.74348 A15 2.21641 0.00006 0.00000 0.00041 -0.00270 2.21371 A16 2.09507 0.00111 0.00000 0.02500 0.02355 2.11862 A17 1.52135 -0.00040 0.00000 -0.00465 -0.00382 1.51754 A18 2.00240 -0.00007 0.00000 0.01023 0.00911 2.01150 A19 1.56513 0.00020 0.00000 -0.05094 -0.05072 1.51441 A20 1.30337 0.00017 0.00000 0.00256 0.00289 1.30626 A21 2.12053 -0.00094 0.00000 -0.02159 -0.02671 2.09383 A22 2.06907 0.00030 0.00000 0.01203 0.01365 2.08272 A23 2.08205 0.00055 0.00000 0.01832 0.02022 2.10227 A24 1.58712 0.00134 0.00000 -0.00808 -0.00656 1.58055 A25 1.95571 -0.00156 0.00000 -0.05153 -0.05410 1.90161 A26 1.36883 -0.00069 0.00000 -0.01105 -0.00981 1.35902 A27 1.34779 0.00103 0.00000 0.03621 0.03761 1.38540 A28 2.39297 -0.00175 0.00000 -0.06623 -0.06987 2.32310 A29 2.00888 -0.00077 0.00000 -0.00324 -0.00434 2.00454 A30 2.07103 0.00171 0.00000 0.02248 0.02459 2.09562 A31 2.09550 -0.00045 0.00000 0.00039 -0.00108 2.09441 A32 1.88827 0.00272 0.00000 0.04107 0.03706 1.92533 A33 1.55303 -0.00120 0.00000 -0.05251 -0.05009 1.50294 A34 2.08878 0.00119 0.00000 -0.00150 -0.00274 2.08605 A35 2.11682 -0.00132 0.00000 -0.05009 -0.05086 2.06596 A36 2.01610 -0.00013 0.00000 0.02772 0.02741 2.04351 D1 2.97096 -0.00093 0.00000 0.07500 0.07505 3.04601 D2 1.03776 -0.00066 0.00000 0.08509 0.08413 1.12188 D3 -0.55034 -0.00132 0.00000 0.04435 0.04506 -0.50528 D4 0.95274 -0.00062 0.00000 0.03680 0.03865 0.99139 D5 -0.01148 -0.00033 0.00000 0.10200 0.10241 0.09093 D6 -1.94468 -0.00005 0.00000 0.11209 0.11149 -1.83320 D7 2.75041 -0.00072 0.00000 0.07135 0.07242 2.82282 D8 -2.02970 -0.00002 0.00000 0.06380 0.06601 -1.96369 D9 -0.03684 -0.00020 0.00000 -0.15433 -0.15274 -0.18958 D10 -3.01460 0.00044 0.00000 -0.21787 -0.21665 3.05194 D11 2.94611 -0.00069 0.00000 -0.17871 -0.17710 2.76901 D12 -0.03165 -0.00005 0.00000 -0.24225 -0.24101 -0.27265 D13 -0.83313 -0.00129 0.00000 0.07954 0.08360 -0.74953 D14 1.27917 0.00002 0.00000 0.06563 0.06742 1.34659 D15 -3.00854 -0.00047 0.00000 0.09270 0.09482 -2.91372 D16 -0.89624 0.00084 0.00000 0.07879 0.07863 -0.81761 D17 1.28454 -0.00090 0.00000 0.07718 0.07978 1.36431 D18 -2.88635 0.00040 0.00000 0.06327 0.06359 -2.82276 D19 -2.95466 0.00098 0.00000 0.05195 0.05146 -2.90320 D20 0.02190 0.00031 0.00000 0.11535 0.11543 0.13733 D21 -1.03289 0.00005 0.00000 0.08430 0.08373 -0.94916 D22 1.94368 -0.00062 0.00000 0.14769 0.14770 2.09137 D23 -0.99899 -0.00054 0.00000 0.01306 0.01484 -0.98416 D24 1.97757 -0.00121 0.00000 0.07646 0.07881 2.05637 D25 0.62526 0.00061 0.00000 0.03652 0.03579 0.66105 D26 -2.68136 -0.00006 0.00000 0.09991 0.09976 -2.58161 D27 -1.19023 0.00024 0.00000 0.11748 0.11573 -1.07451 D28 0.95956 -0.00005 0.00000 0.09927 0.09776 1.05732 D29 2.99135 -0.00094 0.00000 0.10048 0.10004 3.09139 D30 -1.14204 -0.00123 0.00000 0.08227 0.08207 -1.05997 D31 -0.07596 -0.00014 0.00000 -0.12310 -0.12453 -0.20049 D32 -1.81326 -0.00090 0.00000 -0.08396 -0.08490 -1.89816 D33 1.71435 -0.00010 0.00000 -0.01821 -0.02097 1.69338 D34 -0.06848 0.00056 0.00000 -0.17421 -0.17171 -0.24019 D35 -1.80578 -0.00020 0.00000 -0.13507 -0.13208 -1.93786 D36 1.72183 0.00060 0.00000 -0.06932 -0.06815 1.65368 D37 -1.89452 0.00106 0.00000 -0.12768 -0.12723 -2.02175 D38 2.65136 0.00030 0.00000 -0.08854 -0.08760 2.56377 D39 -0.10421 0.00110 0.00000 -0.02279 -0.02367 -0.12788 D40 1.75251 0.00023 0.00000 -0.16964 -0.17043 1.58209 D41 0.01521 -0.00053 0.00000 -0.13049 -0.13079 -0.11558 D42 -2.74036 0.00027 0.00000 -0.06474 -0.06687 -2.80723 Item Value Threshold Converged? Maximum Force 0.018532 0.000450 NO RMS Force 0.003089 0.000300 NO Maximum Displacement 0.401207 0.001800 NO RMS Displacement 0.088603 0.001200 NO Predicted change in Energy=-2.330459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.139989 1.006290 -0.344380 2 6 0 1.486509 0.739173 -0.579572 3 6 0 0.521319 3.412423 -0.433746 4 6 0 -0.363217 2.329550 -0.383023 5 1 0 -0.517173 0.214568 0.046905 6 1 0 -1.444977 2.497910 -0.277214 7 1 0 0.139307 4.426455 -0.236031 8 1 0 1.878002 -0.278146 -0.458197 9 6 0 1.716111 2.985354 1.258669 10 1 0 2.295538 3.914271 1.139229 11 1 0 0.837100 3.069985 1.913987 12 6 0 2.334394 1.746851 1.076457 13 1 0 2.006266 0.884545 1.673940 14 1 0 2.088462 1.389927 -1.231906 15 1 0 1.450410 3.367067 -1.023516 16 1 0 3.364990 1.728752 0.696004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392762 0.000000 3 C 2.437802 2.845896 0.000000 4 C 1.416237 2.447329 1.399139 0.000000 5 H 1.100813 2.163892 3.396435 2.163722 0.000000 6 H 2.177512 3.431937 2.174203 1.099884 2.485865 7 H 3.421881 3.940688 1.101492 2.161283 4.272120 8 H 2.164121 1.096784 3.932109 3.439301 2.496950 9 C 2.995100 2.911560 2.115227 2.729256 3.759413 10 H 3.912013 3.700008 2.423624 3.449286 4.774130 11 H 3.137678 3.474515 2.393498 2.695414 3.670621 12 C 2.717098 2.115835 2.888266 3.121975 3.396956 13 H 2.751623 2.317239 3.610758 3.454503 3.076339 14 H 2.175185 1.100621 2.680203 2.759389 3.131479 15 H 2.784188 2.665374 1.101406 2.185387 3.867226 16 H 3.464821 2.476903 3.492498 3.927440 4.217259 6 7 8 9 10 6 H 0.000000 7 H 2.496185 0.000000 8 H 4.333754 5.020526 0.000000 9 C 3.548101 2.607146 3.691107 0.000000 10 H 4.243094 2.608257 4.505826 1.101312 0.000000 11 H 3.215044 2.636191 4.233286 1.099666 1.854753 12 C 4.084135 3.704228 2.581486 1.396196 2.168677 13 H 4.280307 4.436062 2.431935 2.161027 3.090119 14 H 3.824167 3.743191 1.850779 2.981107 3.469507 15 H 3.113787 1.860491 3.713489 2.329093 2.385612 16 H 4.967347 4.307124 2.751537 2.148125 2.473190 11 12 13 14 15 11 H 0.000000 12 C 2.166571 0.000000 13 H 2.490125 1.099193 0.000000 14 H 3.779569 2.348705 2.950611 0.000000 15 H 3.015515 2.795786 3.707852 2.087971 0.000000 16 H 3.110083 1.098726 1.874880 2.336913 3.050646 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 -1.088366 0.899110 -0.331942 2 6 0 -0.127002 1.478019 0.492939 3 6 0 -0.601923 -1.327689 0.532706 4 6 0 -1.405747 -0.477678 -0.234718 5 1 0 -1.489073 1.462736 -1.188417 6 1 0 -2.228230 -0.885093 -0.840753 7 1 0 -0.716580 -2.417688 0.422974 8 1 0 0.171469 2.523067 0.345550 9 6 0 1.283881 -0.929284 -0.338617 10 1 0 1.782875 -1.684381 0.288854 11 1 0 0.925276 -1.299435 -1.310036 12 6 0 1.582359 0.424719 -0.174446 13 1 0 1.561730 1.093514 -1.046520 14 1 0 0.070881 1.079743 1.499709 15 1 0 -0.162028 -0.995152 1.486125 16 1 0 2.224471 0.719508 0.666976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3486536 3.8282657 2.4334433 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 141.8768023069 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=883512. SCF Done: E(RAM1) = 0.116023012799 A.U. after 15 cycles Convg = 0.3390D-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 0.003650919 0.018662757 -0.005042978 2 6 -0.010555595 0.008211218 0.005475163 3 6 -0.008437129 -0.012686861 0.001252236 4 6 0.021733871 -0.009073785 -0.002005812 5 1 -0.000618494 -0.000517709 -0.004016182 6 1 0.001820872 -0.000142075 0.005871490 7 1 0.001159482 -0.001950661 -0.000761072 8 1 0.000086982 -0.000451819 0.001600874 9 6 0.001059859 -0.007538466 -0.002692484 10 1 -0.001155576 -0.001368438 -0.002586039 11 1 0.001393186 -0.000656346 0.001746467 12 6 -0.009321208 0.010805157 0.002302384 13 1 0.002183760 0.000185079 0.001595191 14 1 -0.001291389 -0.000910570 -0.002089754 15 1 -0.001278659 0.000168830 -0.000008214 16 1 -0.000430882 -0.002736313 -0.000641270 ------------------------------------------------------------------- Cartesian Forces: Max 0.021733871 RMS 0.006063584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023454891 RMS 0.003830411 Search for a saddle point. Step number 40 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 39 40 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 0 0 Eigenvalues --- -0.10097 -0.00166 0.00578 0.00921 0.01341 Eigenvalues --- 0.01376 0.01460 0.01768 0.02134 0.02220 Eigenvalues --- 0.02416 0.02615 0.03137 0.03252 0.04301 Eigenvalues --- 0.04997 0.05169 0.05414 0.05646 0.06255 Eigenvalues --- 0.06474 0.06992 0.07612 0.08548 0.09202 Eigenvalues --- 0.10219 0.11835 0.13620 0.30983 0.31325 Eigenvalues --- 0.32307 0.33372 0.33829 0.36280 0.38124 Eigenvalues --- 0.39187 0.40061 0.40401 0.41618 0.47646 Eigenvalues --- 0.51245 0.60759 Eigenvectors required to have negative eigenvalues: R5 R10 R14 R17 D42 1 -0.53625 -0.46090 -0.21767 0.21240 0.20927 D37 R1 D33 R11 D38 1 -0.19039 0.16023 0.15556 -0.15283 -0.14897 RFO step: Lambda0=9.312543289D-05 Lambda=-6.39321516D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09523782 RMS(Int)= 0.00643499 Iteration 2 RMS(Cart)= 0.00632254 RMS(Int)= 0.00229441 Iteration 3 RMS(Cart)= 0.00002970 RMS(Int)= 0.00229425 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00229425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63194 -0.01448 0.00000 -0.01919 -0.01761 2.61433 R2 2.67630 -0.02345 0.00000 -0.02805 -0.02620 2.65010 R3 2.08023 -0.00069 0.00000 0.00190 0.00190 2.08213 R4 2.07262 0.00063 0.00000 0.00202 0.00202 2.07464 R5 3.99835 -0.00038 0.00000 0.03847 0.03665 4.03500 R6 2.07987 -0.00001 0.00000 -0.00001 -0.00001 2.07987 R7 4.68067 -0.00132 0.00000 -0.10575 -0.10341 4.57726 R8 2.64399 -0.01754 0.00000 -0.02333 -0.02307 2.62092 R9 2.08152 -0.00058 0.00000 -0.00751 -0.00487 2.07664 R10 3.99720 -0.00106 0.00000 -0.01433 -0.01668 3.98052 R11 4.57999 -0.00141 0.00000 -0.03818 -0.03891 4.54107 R12 2.08136 -0.00108 0.00000 -0.00033 -0.00033 2.08103 R13 2.07848 -0.00125 0.00000 0.00327 0.00327 2.08175 R14 4.92679 -0.00234 0.00000 -0.07112 -0.07226 4.85453 R15 2.08118 -0.00066 0.00000 -0.00267 -0.00086 2.08031 R16 2.07807 -0.00012 0.00000 0.00084 0.00084 2.07891 R17 2.63843 -0.01372 0.00000 -0.01645 -0.01828 2.62014 R18 2.07717 0.00007 0.00000 -0.00018 -0.00018 2.07699 R19 2.07629 0.00034 0.00000 -0.00132 -0.00099 2.07531 A1 2.11543 0.00000 0.00000 0.00453 0.00146 2.11689 A2 2.09352 -0.00031 0.00000 -0.00518 -0.00395 2.08957 A3 2.05962 0.00037 0.00000 0.00302 0.00460 2.06422 A4 2.09937 -0.00004 0.00000 0.00021 0.00158 2.10095 A5 1.73546 0.00133 0.00000 -0.01116 -0.01053 1.72493 A6 2.11233 -0.00096 0.00000 0.00406 0.00298 2.11531 A7 2.17685 0.00157 0.00000 0.02009 0.01510 2.19195 A8 1.78451 -0.00109 0.00000 -0.00167 -0.00115 1.78337 A9 2.00291 0.00051 0.00000 0.00092 0.00076 2.00367 A10 1.61369 -0.00116 0.00000 -0.05979 -0.05916 1.55452 A11 1.53392 0.00095 0.00000 0.00049 -0.00157 1.53235 A12 1.21773 0.00101 0.00000 0.03408 0.03700 1.25474 A13 2.07915 0.00056 0.00000 0.00637 0.00938 2.08853 A14 1.74348 -0.00043 0.00000 0.00548 0.00507 1.74856 A15 2.21371 -0.00034 0.00000 0.01465 0.00816 2.22187 A16 2.11862 -0.00085 0.00000 -0.00248 -0.00321 2.11542 A17 1.51754 0.00031 0.00000 0.02266 0.02448 1.54201 A18 2.01150 -0.00008 0.00000 -0.00445 -0.00616 2.00534 A19 1.51441 0.00191 0.00000 0.02776 0.02652 1.54093 A20 1.30626 0.00084 0.00000 -0.04146 -0.03993 1.26633 A21 2.09383 0.00389 0.00000 0.02404 0.01909 2.11291 A22 2.08272 -0.00200 0.00000 -0.01548 -0.01389 2.06882 A23 2.10227 -0.00188 0.00000 -0.01311 -0.01099 2.09128 A24 1.58055 0.00153 0.00000 -0.00562 -0.00376 1.57679 A25 1.90161 -0.00109 0.00000 0.02680 0.02226 1.92387 A26 1.35902 0.00067 0.00000 0.03526 0.03746 1.39647 A27 1.38540 0.00106 0.00000 -0.06479 -0.06143 1.32397 A28 2.32310 -0.00089 0.00000 0.04080 0.03107 2.35417 A29 2.00454 0.00163 0.00000 0.00629 0.00416 2.00870 A30 2.09562 -0.00089 0.00000 -0.00891 -0.00629 2.08933 A31 2.09441 -0.00073 0.00000 -0.00108 -0.00057 2.09385 A32 1.92533 -0.00343 0.00000 -0.00103 -0.00961 1.91571 A33 1.50294 0.00359 0.00000 0.04484 0.04858 1.55152 A34 2.08605 -0.00069 0.00000 0.00218 0.00119 2.08724 A35 2.06596 0.00220 0.00000 0.02447 0.02499 2.09095 A36 2.04351 -0.00139 0.00000 -0.01226 -0.01175 2.03176 D1 3.04601 0.00002 0.00000 -0.06305 -0.06386 2.98215 D2 1.12188 0.00046 0.00000 -0.05346 -0.05589 1.06599 D3 -0.50528 -0.00128 0.00000 -0.04802 -0.04815 -0.55343 D4 0.99139 0.00031 0.00000 0.01122 0.01251 1.00391 D5 0.09093 -0.00038 0.00000 -0.07836 -0.07817 0.01276 D6 -1.83320 0.00006 0.00000 -0.06877 -0.07020 -1.90340 D7 2.82282 -0.00169 0.00000 -0.06334 -0.06247 2.76035 D8 -1.96369 -0.00010 0.00000 -0.00409 -0.00180 -1.96549 D9 -0.18958 0.00227 0.00000 0.13284 0.13434 -0.05524 D10 3.05194 0.00234 0.00000 0.18535 0.18746 -3.04378 D11 2.76901 0.00260 0.00000 0.14701 0.14757 2.91658 D12 -0.27265 0.00267 0.00000 0.19952 0.20070 -0.07196 D13 -0.74953 0.00082 0.00000 -0.14672 -0.14399 -0.89351 D14 1.34659 0.00101 0.00000 -0.12709 -0.12495 1.22164 D15 -2.91372 0.00075 0.00000 -0.14220 -0.14142 -3.05514 D16 -0.81761 0.00094 0.00000 -0.12257 -0.12238 -0.93999 D17 1.36431 0.00008 0.00000 -0.14315 -0.14178 1.22253 D18 -2.82276 0.00027 0.00000 -0.12353 -0.12275 -2.94551 D19 -2.90320 -0.00158 0.00000 -0.03202 -0.03078 -2.93398 D20 0.13733 -0.00166 0.00000 -0.08524 -0.08472 0.05261 D21 -0.94916 -0.00239 0.00000 -0.06536 -0.06343 -1.01258 D22 2.09137 -0.00246 0.00000 -0.11858 -0.11737 1.97401 D23 -0.98416 -0.00085 0.00000 0.02144 0.02411 -0.96005 D24 2.05637 -0.00092 0.00000 -0.03177 -0.02983 2.02654 D25 0.66105 -0.00055 0.00000 -0.02949 -0.02942 0.63163 D26 -2.58161 -0.00063 0.00000 -0.08270 -0.08336 -2.66497 D27 -1.07451 -0.00100 0.00000 -0.14872 -0.14937 -1.22387 D28 1.05732 -0.00141 0.00000 -0.14611 -0.14638 0.91094 D29 3.09139 -0.00045 0.00000 -0.15113 -0.15120 2.94019 D30 -1.05997 -0.00086 0.00000 -0.14852 -0.14821 -1.20818 D31 -0.20049 0.00113 0.00000 0.18545 0.18437 -0.01612 D32 -1.89816 -0.00086 0.00000 0.12985 0.12979 -1.76837 D33 1.69338 -0.00082 0.00000 0.09815 0.09578 1.78916 D34 -0.24019 0.00183 0.00000 0.26678 0.26859 0.02840 D35 -1.93786 -0.00017 0.00000 0.21118 0.21401 -1.72386 D36 1.65368 -0.00012 0.00000 0.17947 0.17999 1.83367 D37 -2.02175 0.00242 0.00000 0.18829 0.18880 -1.83295 D38 2.56377 0.00042 0.00000 0.13269 0.13422 2.69798 D39 -0.12788 0.00047 0.00000 0.10098 0.10021 -0.02767 D40 1.58209 0.00197 0.00000 0.19572 0.19427 1.77636 D41 -0.11558 -0.00002 0.00000 0.14013 0.13969 0.02411 D42 -2.80723 0.00002 0.00000 0.10842 0.10568 -2.70155 Item Value Threshold Converged? Maximum Force 0.023455 0.000450 NO RMS Force 0.003830 0.000300 NO Maximum Displacement 0.338964 0.001800 NO RMS Displacement 0.097476 0.001200 NO Predicted change in Energy=-4.259421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165337 0.994594 -0.407334 2 6 0 1.514764 0.761485 -0.603853 3 6 0 0.490581 3.401104 -0.421488 4 6 0 -0.347607 2.298486 -0.348972 5 1 0 -0.498877 0.159693 -0.132083 6 1 0 -1.411534 2.434683 -0.097841 7 1 0 0.098941 4.398858 -0.179180 8 1 0 1.924175 -0.251739 -0.498780 9 6 0 1.751999 3.018768 1.221545 10 1 0 2.387132 3.882982 0.973306 11 1 0 0.924685 3.231662 1.914706 12 6 0 2.272928 1.736555 1.137881 13 1 0 1.839205 0.933511 1.750268 14 1 0 2.130426 1.448225 -1.204441 15 1 0 1.383644 3.397500 -1.065802 16 1 0 3.307231 1.588605 0.799676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383442 0.000000 3 C 2.428430 2.837216 0.000000 4 C 1.402373 2.428119 1.386933 0.000000 5 H 1.101818 2.153943 3.401401 2.155077 0.000000 6 H 2.157815 3.408645 2.157952 1.101616 2.451468 7 H 3.412547 3.926243 1.098913 2.154019 4.281370 8 H 2.157596 1.097853 3.924847 3.418638 2.484940 9 C 3.044343 2.912677 2.106399 2.719132 3.882405 10 H 3.896835 3.604470 2.403032 3.426054 4.838783 11 H 3.312544 3.576745 2.382217 2.759308 3.956371 12 C 2.716641 2.135231 2.894671 3.064915 3.432522 13 H 2.731448 2.382591 3.553073 3.324471 3.099785 14 H 2.168580 1.100617 2.667554 2.755979 3.118253 15 H 2.773412 2.679397 1.101234 2.172305 3.859937 16 H 3.417780 2.422181 3.565096 3.896301 4.170902 6 7 8 9 10 6 H 0.000000 7 H 2.479140 0.000000 8 H 4.301695 5.006164 0.000000 9 C 3.477051 2.568907 3.699376 0.000000 10 H 4.204140 2.613460 4.413308 1.100855 0.000000 11 H 3.184877 2.535460 4.354076 1.100111 1.857202 12 C 3.948374 3.680861 2.598769 1.386520 2.155755 13 H 4.029433 4.331272 2.543670 2.153009 3.098915 14 H 3.839681 3.726168 1.852127 2.914657 3.276663 15 H 3.110786 1.854530 3.732377 2.347570 2.323928 16 H 4.877308 4.375935 2.643047 2.154550 2.478083 11 12 13 14 15 11 H 0.000000 12 C 2.157907 0.000000 13 H 2.478887 1.099096 0.000000 14 H 3.789926 2.364301 3.013312 0.000000 15 H 3.020194 2.899274 3.769487 2.092027 0.000000 16 H 3.101524 1.098204 1.867585 2.328318 3.233001 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 -1.267522 0.672329 -0.294436 2 6 0 -0.423376 1.413693 0.512848 3 6 0 -0.339152 -1.422272 0.510579 4 6 0 -1.249765 -0.729776 -0.273524 5 1 0 -1.850948 1.175155 -1.082335 6 1 0 -1.872836 -1.274843 -1.000327 7 1 0 -0.209601 -2.504004 0.366768 8 1 0 -0.341203 2.500412 0.380297 9 6 0 1.468487 -0.662212 -0.258620 10 1 0 2.053965 -1.204476 0.499698 11 1 0 1.305081 -1.207816 -1.199820 12 6 0 1.448248 0.724129 -0.249213 13 1 0 1.245797 1.270293 -1.181270 14 1 0 -0.109088 1.044004 1.500731 15 1 0 -0.037322 -1.046792 1.500847 16 1 0 1.994641 1.272716 0.529607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3652685 3.8455198 2.4416084 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 142.0765378494 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=883512. SCF Done: E(RAM1) = 0.112074160713 A.U. after 14 cycles Convg = 0.9466D-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 0.001378181 0.004571742 -0.001543646 2 6 -0.002863629 0.002651240 0.001392750 3 6 -0.002568693 -0.004605323 -0.000828165 4 6 0.005388246 -0.001452468 -0.000823350 5 1 -0.000034882 0.000078847 -0.000965951 6 1 0.000899231 -0.000022643 0.001765439 7 1 0.000073220 0.000083380 -0.000348069 8 1 -0.000088553 -0.000114607 0.000725227 9 6 0.001636546 -0.002964269 0.001277829 10 1 -0.000635651 -0.000243296 -0.000739469 11 1 0.000356593 -0.000284226 0.000318789 12 6 -0.004623473 0.004243003 0.000040841 13 1 0.001544473 -0.000352059 0.000839969 14 1 -0.000287238 -0.000448643 -0.000778678 15 1 -0.000343367 -0.000031648 0.000030698 16 1 0.000168996 -0.001109030 -0.000364213 ------------------------------------------------------------------- Cartesian Forces: Max 0.005388246 RMS 0.001868755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006038337 RMS 0.001116756 Search for a saddle point. Step number 41 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 30 31 33 34 35 36 38 39 40 41 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 0 0 ITU= 0 Eigenvalues --- -0.10122 -0.00055 0.00361 0.00904 0.01328 Eigenvalues --- 0.01356 0.01511 0.01770 0.02150 0.02240 Eigenvalues --- 0.02466 0.02654 0.03163 0.03260 0.04313 Eigenvalues --- 0.04972 0.05197 0.05449 0.05668 0.06298 Eigenvalues --- 0.06491 0.07014 0.07621 0.08672 0.09228 Eigenvalues --- 0.10210 0.11989 0.13628 0.31043 0.31458 Eigenvalues --- 0.32606 0.33825 0.34214 0.36401 0.38132 Eigenvalues --- 0.39207 0.40087 0.40431 0.41672 0.47788 Eigenvalues --- 0.51482 0.61757 Eigenvectors required to have negative eigenvalues: R5 R10 R14 R17 D42 1 0.53631 0.46230 0.21707 -0.21215 -0.20039 D37 R11 R1 D38 D33 1 0.18817 0.16097 -0.15586 0.15558 -0.14396 RFO step: Lambda0=3.099729551D-05 Lambda=-8.33780890D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.05480525 RMS(Int)= 0.00261069 Iteration 2 RMS(Cart)= 0.00240052 RMS(Int)= 0.00109266 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00109265 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61433 -0.00424 0.00000 0.00053 0.00104 2.61536 R2 2.65010 -0.00604 0.00000 -0.02625 -0.02564 2.62446 R3 2.08213 -0.00028 0.00000 -0.00139 -0.00139 2.08075 R4 2.07464 0.00014 0.00000 0.00350 0.00350 2.07814 R5 4.03500 -0.00001 0.00000 -0.12914 -0.13070 3.90430 R6 2.07987 -0.00002 0.00000 0.00101 0.00101 2.08087 R7 4.57726 -0.00044 0.00000 -0.12726 -0.12550 4.45176 R8 2.62092 -0.00543 0.00000 -0.01651 -0.01643 2.60450 R9 2.07664 0.00020 0.00000 0.00408 0.00509 2.08173 R10 3.98052 0.00042 0.00000 0.07686 0.07504 4.05556 R11 4.54107 -0.00021 0.00000 0.05043 0.05069 4.59177 R12 2.08103 -0.00030 0.00000 -0.00116 -0.00116 2.07987 R13 2.08175 -0.00047 0.00000 -0.00087 -0.00087 2.08088 R14 4.85453 -0.00021 0.00000 0.08795 0.08798 4.94251 R15 2.08031 -0.00024 0.00000 -0.00498 -0.00463 2.07569 R16 2.07891 -0.00012 0.00000 -0.00117 -0.00117 2.07774 R17 2.62014 -0.00455 0.00000 -0.01524 -0.01581 2.60433 R18 2.07699 0.00012 0.00000 0.00521 0.00521 2.08220 R19 2.07531 0.00054 0.00000 0.00712 0.00702 2.08233 A1 2.11689 0.00002 0.00000 -0.00403 -0.00389 2.11300 A2 2.08957 -0.00009 0.00000 -0.00365 -0.00426 2.08532 A3 2.06422 0.00006 0.00000 0.00160 0.00115 2.06537 A4 2.10095 -0.00010 0.00000 -0.01872 -0.01902 2.08193 A5 1.72493 0.00034 0.00000 -0.00919 -0.00916 1.71577 A6 2.11531 -0.00018 0.00000 0.00710 0.00671 2.12202 A7 2.19195 0.00053 0.00000 0.01408 0.01048 2.20243 A8 1.78337 -0.00040 0.00000 -0.01202 -0.01159 1.77178 A9 2.00367 0.00015 0.00000 -0.00267 -0.00285 2.00082 A10 1.55452 -0.00049 0.00000 -0.05573 -0.05555 1.49898 A11 1.53235 0.00041 0.00000 0.06381 0.06266 1.59501 A12 1.25474 0.00039 0.00000 0.08954 0.08979 1.34453 A13 2.08853 0.00013 0.00000 -0.00384 -0.00430 2.08422 A14 1.74856 0.00004 0.00000 -0.00354 -0.00343 1.74513 A15 2.22187 -0.00003 0.00000 -0.01502 -0.01692 2.20495 A16 2.11542 -0.00024 0.00000 0.00160 0.00166 2.11708 A17 1.54201 -0.00011 0.00000 0.04873 0.04953 1.59155 A18 2.00534 0.00005 0.00000 0.00041 0.00102 2.00637 A19 1.54093 0.00053 0.00000 -0.00067 -0.00185 1.53907 A20 1.26633 0.00031 0.00000 -0.03229 -0.03180 1.23453 A21 2.11291 0.00075 0.00000 -0.00388 -0.00409 2.10882 A22 2.06882 -0.00027 0.00000 0.00973 0.00960 2.07843 A23 2.09128 -0.00048 0.00000 -0.00440 -0.00419 2.08709 A24 1.57679 0.00057 0.00000 -0.02034 -0.02031 1.55649 A25 1.92387 -0.00054 0.00000 -0.00721 -0.00903 1.91484 A26 1.39647 -0.00004 0.00000 0.03059 0.03141 1.42788 A27 1.32397 0.00039 0.00000 -0.04194 -0.04116 1.28281 A28 2.35417 -0.00045 0.00000 -0.01969 -0.02380 2.33038 A29 2.00870 0.00040 0.00000 0.01408 0.01337 2.02207 A30 2.08933 -0.00002 0.00000 0.01165 0.01237 2.10170 A31 2.09385 -0.00024 0.00000 -0.00878 -0.00922 2.08463 A32 1.91571 -0.00077 0.00000 0.00387 0.00020 1.91592 A33 1.55152 0.00105 0.00000 0.09877 0.09958 1.65110 A34 2.08724 0.00017 0.00000 0.00497 0.00275 2.08999 A35 2.09095 0.00056 0.00000 0.00788 0.00707 2.09802 A36 2.03176 -0.00073 0.00000 -0.05384 -0.05518 1.97658 D1 2.98215 -0.00015 0.00000 0.02683 0.02611 3.00827 D2 1.06599 0.00014 0.00000 0.05476 0.05292 1.11892 D3 -0.55343 -0.00052 0.00000 -0.01645 -0.01720 -0.57063 D4 1.00391 0.00020 0.00000 0.11932 0.12007 1.12397 D5 0.01276 -0.00014 0.00000 0.06825 0.06832 0.08108 D6 -1.90340 0.00016 0.00000 0.09617 0.09513 -1.80827 D7 2.76035 -0.00050 0.00000 0.02496 0.02501 2.78536 D8 -1.96549 0.00022 0.00000 0.16073 0.16227 -1.80322 D9 -0.05524 0.00074 0.00000 -0.00070 0.00034 -0.05490 D10 -3.04378 0.00078 0.00000 -0.01113 -0.00961 -3.05339 D11 2.91658 0.00070 0.00000 -0.04202 -0.04190 2.87468 D12 -0.07196 0.00075 0.00000 -0.05246 -0.05186 -0.12382 D13 -0.89351 0.00006 0.00000 -0.11511 -0.11557 -1.00909 D14 1.22164 0.00052 0.00000 -0.06866 -0.06806 1.15357 D15 -3.05514 0.00018 0.00000 -0.08765 -0.08837 3.13968 D16 -0.93999 0.00064 0.00000 -0.04119 -0.04086 -0.98085 D17 1.22253 -0.00004 0.00000 -0.09826 -0.09871 1.12382 D18 -2.94551 0.00042 0.00000 -0.05181 -0.05120 -2.99671 D19 -2.93398 -0.00038 0.00000 0.02613 0.02757 -2.90641 D20 0.05261 -0.00040 0.00000 0.03793 0.03877 0.09138 D21 -1.01258 -0.00081 0.00000 0.03371 0.03572 -0.97687 D22 1.97401 -0.00084 0.00000 0.04550 0.04692 2.02092 D23 -0.96005 -0.00043 0.00000 0.08446 0.08481 -0.87523 D24 2.02654 -0.00045 0.00000 0.09625 0.09601 2.12255 D25 0.63163 -0.00021 0.00000 0.03107 0.03175 0.66338 D26 -2.66497 -0.00023 0.00000 0.04286 0.04295 -2.62202 D27 -1.22387 -0.00026 0.00000 -0.07741 -0.07766 -1.30153 D28 0.91094 -0.00040 0.00000 -0.09768 -0.09828 0.81266 D29 2.94019 -0.00011 0.00000 -0.07865 -0.07874 2.86145 D30 -1.20818 -0.00025 0.00000 -0.09891 -0.09937 -1.30755 D31 -0.01612 0.00032 0.00000 0.12206 0.12285 0.10673 D32 -1.76837 -0.00058 0.00000 -0.00545 -0.00421 -1.77258 D33 1.78916 -0.00039 0.00000 0.11799 0.11772 1.90687 D34 0.02840 0.00054 0.00000 0.17923 0.17784 0.20624 D35 -1.72386 -0.00036 0.00000 0.05172 0.05079 -1.67307 D36 1.83367 -0.00017 0.00000 0.17516 0.17271 2.00638 D37 -1.83295 0.00101 0.00000 0.13163 0.13229 -1.70066 D38 2.69798 0.00012 0.00000 0.00412 0.00524 2.70322 D39 -0.02767 0.00031 0.00000 0.12755 0.12716 0.09948 D40 1.77636 0.00055 0.00000 0.08710 0.08700 1.86336 D41 0.02411 -0.00034 0.00000 -0.04041 -0.04005 -0.01594 D42 -2.70155 -0.00015 0.00000 0.08302 0.08187 -2.61968 Item Value Threshold Converged? Maximum Force 0.006038 0.000450 NO RMS Force 0.001117 0.000300 NO Maximum Displacement 0.222027 0.001800 NO RMS Displacement 0.054874 0.001200 NO Predicted change in Energy=-5.182248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187540 1.011794 -0.407940 2 6 0 1.544256 0.818834 -0.601638 3 6 0 0.454606 3.403102 -0.427478 4 6 0 -0.354086 2.289485 -0.353866 5 1 0 -0.440964 0.163993 -0.093933 6 1 0 -1.422437 2.408320 -0.115024 7 1 0 0.042528 4.389557 -0.161715 8 1 0 1.961365 -0.194904 -0.513836 9 6 0 1.788762 3.002883 1.205199 10 1 0 2.449272 3.823799 0.894843 11 1 0 0.986019 3.272336 1.906539 12 6 0 2.222401 1.696277 1.141590 13 1 0 1.772771 0.938207 1.802831 14 1 0 2.143423 1.510288 -1.214357 15 1 0 1.331732 3.429890 -1.091776 16 1 0 3.265842 1.471113 0.868167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383991 0.000000 3 C 2.406254 2.810003 0.000000 4 C 1.388804 2.414106 1.378240 0.000000 5 H 1.101084 2.151204 3.377148 2.143089 0.000000 6 H 2.151304 3.400666 2.147210 1.101154 2.449641 7 H 3.389828 3.898562 1.101604 2.145817 4.253675 8 H 2.147973 1.099706 3.901721 3.399866 2.465017 9 C 3.021681 2.845086 2.146108 2.744343 3.836498 10 H 3.836671 3.476827 2.429858 3.431066 4.767108 11 H 3.332331 3.552781 2.397318 2.805585 3.962318 12 C 2.647681 2.066067 2.915532 3.037527 3.311786 13 H 2.721374 2.418251 3.575968 3.316747 3.016246 14 H 2.173541 1.101151 2.655942 2.754114 3.122005 15 H 2.761158 2.665149 1.100618 2.164953 3.847626 16 H 3.363832 2.355770 3.648880 3.907298 4.046555 6 7 8 9 10 6 H 0.000000 7 H 2.464468 0.000000 8 H 4.287883 4.982289 0.000000 9 C 3.522541 2.615464 3.634654 0.000000 10 H 4.244237 2.688645 4.286304 1.098407 0.000000 11 H 3.260967 2.532989 4.339501 1.099490 1.862458 12 C 3.920578 3.701919 2.526884 1.378154 2.153765 13 H 4.006090 4.331858 2.585818 2.149489 3.099796 14 H 3.838014 3.716451 1.852445 2.864939 3.145569 15 H 3.095658 1.856885 3.724189 2.380610 2.313161 16 H 4.881084 4.468526 2.527292 2.154454 2.490508 11 12 13 14 15 11 H 0.000000 12 C 2.144236 0.000000 13 H 2.465338 1.101852 0.000000 14 H 3.766217 2.364596 3.093232 0.000000 15 H 3.022289 2.964224 3.844704 2.087760 0.000000 16 H 3.085484 1.101920 1.840339 2.366065 3.379195 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 -1.012860 0.981872 -0.285288 2 6 0 0.002314 1.422956 0.545554 3 6 0 -0.750765 -1.283518 0.482420 4 6 0 -1.405412 -0.350281 -0.292210 5 1 0 -1.378412 1.638630 -1.089915 6 1 0 -2.157507 -0.682893 -1.024509 7 1 0 -0.924164 -2.355928 0.299660 8 1 0 0.375990 2.451714 0.438900 9 6 0 1.257218 -1.011521 -0.224544 10 1 0 1.650815 -1.637930 0.587361 11 1 0 0.986268 -1.540155 -1.149753 12 6 0 1.554141 0.333324 -0.274912 13 1 0 1.532261 0.862220 -1.241280 14 1 0 0.173985 0.972518 1.535589 15 1 0 -0.391085 -1.036864 1.492941 16 1 0 2.264034 0.771695 0.444887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4232877 3.8762467 2.4796439 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 142.4583836209 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=883512. SCF Done: E(RAM1) = 0.112725718519 A.U. after 15 cycles Convg = 0.5212D-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 -0.002214876 -0.004699862 -0.000321081 2 6 0.004895245 -0.001297364 0.005396004 3 6 0.006240387 0.008757697 0.001838281 4 6 -0.006129282 -0.000541047 0.000032087 5 1 -0.000993006 -0.001392260 -0.002838558 6 1 -0.000198895 -0.000423941 0.002845390 7 1 0.001466041 -0.000990502 -0.000733247 8 1 0.000646604 -0.000052177 0.000099745 9 6 -0.009165073 0.009530273 -0.003466953 10 1 0.000105629 0.000543327 0.000053340 11 1 0.000202036 0.001327903 0.000299243 12 6 0.006489032 -0.012052860 -0.000842812 13 1 -0.001634830 0.000183799 -0.000897559 14 1 -0.000807218 -0.000434552 -0.001156158 15 1 0.000547826 0.000292508 0.001024529 16 1 0.000550380 0.001249058 -0.001332253 ------------------------------------------------------------------- Cartesian Forces: Max 0.012052860 RMS 0.003680005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012323164 RMS 0.001941781 Search for a saddle point. Step number 42 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 29 30 33 37 38 41 42 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 0 0 ITU= 0 0 Eigenvalues --- -0.10415 0.00117 0.00640 0.00937 0.01322 Eigenvalues --- 0.01352 0.01598 0.01798 0.02159 0.02260 Eigenvalues --- 0.02538 0.02661 0.03155 0.03232 0.04307 Eigenvalues --- 0.04997 0.05166 0.05482 0.05688 0.06364 Eigenvalues --- 0.06600 0.07044 0.07640 0.08716 0.09212 Eigenvalues --- 0.10204 0.12038 0.13657 0.31065 0.31475 Eigenvalues --- 0.32670 0.33877 0.34194 0.36520 0.38133 Eigenvalues --- 0.39213 0.40089 0.40430 0.41691 0.47884 Eigenvalues --- 0.51549 0.62605 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D42 R14 1 -0.54789 -0.44692 0.21009 0.20442 -0.19717 D37 D38 D33 R1 R7 1 -0.17977 -0.17106 0.15466 0.15364 -0.14846 RFO step: Lambda0=4.485906391D-04 Lambda=-2.14176496D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03361265 RMS(Int)= 0.00081045 Iteration 2 RMS(Cart)= 0.00082882 RMS(Int)= 0.00025509 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61536 0.00491 0.00000 -0.00294 -0.00290 2.61247 R2 2.62446 0.00740 0.00000 0.01274 0.01285 2.63731 R3 2.08075 0.00083 0.00000 0.00106 0.00106 2.08180 R4 2.07814 0.00030 0.00000 -0.00124 -0.00124 2.07690 R5 3.90430 -0.00202 0.00000 0.07565 0.07530 3.97960 R6 2.08087 -0.00007 0.00000 -0.00054 -0.00054 2.08034 R7 4.45176 -0.00021 0.00000 0.03945 0.03973 4.49149 R8 2.60450 0.00929 0.00000 0.00526 0.00533 2.60983 R9 2.08173 -0.00090 0.00000 -0.00479 -0.00462 2.07710 R10 4.05556 -0.00236 0.00000 -0.03622 -0.03655 4.01901 R11 4.59177 -0.00130 0.00000 -0.05136 -0.05129 4.54048 R12 2.07987 -0.00017 0.00000 0.00028 0.00028 2.08014 R13 2.08088 0.00076 0.00000 0.00115 0.00115 2.08203 R14 4.94251 -0.00129 0.00000 -0.05671 -0.05667 4.88584 R15 2.07569 0.00118 0.00000 0.00200 0.00202 2.07771 R16 2.07774 0.00037 0.00000 0.00048 0.00048 2.07822 R17 2.60433 0.01232 0.00000 0.00891 0.00879 2.61313 R18 2.08220 0.00000 0.00000 -0.00306 -0.00306 2.07914 R19 2.08233 0.00059 0.00000 -0.00255 -0.00246 2.07987 A1 2.11300 -0.00065 0.00000 0.00172 0.00125 2.11425 A2 2.08532 0.00008 0.00000 0.00229 0.00232 2.08763 A3 2.06537 0.00057 0.00000 0.00112 0.00119 2.06656 A4 2.08193 0.00026 0.00000 0.01023 0.01018 2.09211 A5 1.71577 0.00041 0.00000 0.01092 0.01089 1.72666 A6 2.12202 -0.00050 0.00000 -0.00441 -0.00444 2.11758 A7 2.20243 0.00059 0.00000 0.00600 0.00492 2.20735 A8 1.77178 0.00012 0.00000 0.00462 0.00448 1.77626 A9 2.00082 -0.00007 0.00000 0.00091 0.00084 2.00166 A10 1.49898 0.00013 0.00000 0.02423 0.02427 1.52325 A11 1.59501 0.00013 0.00000 -0.03355 -0.03363 1.56138 A12 1.34453 -0.00009 0.00000 -0.04872 -0.04861 1.29591 A13 2.08422 0.00058 0.00000 0.00833 0.00817 2.09240 A14 1.74513 -0.00103 0.00000 -0.00648 -0.00647 1.73866 A15 2.20495 -0.00062 0.00000 0.00304 0.00282 2.20777 A16 2.11708 0.00006 0.00000 -0.00144 -0.00154 2.11554 A17 1.59155 0.00044 0.00000 -0.02871 -0.02863 1.56292 A18 2.00637 -0.00055 0.00000 -0.00182 -0.00163 2.00474 A19 1.53907 -0.00004 0.00000 0.00613 0.00595 1.54502 A20 1.23453 -0.00037 0.00000 0.01421 0.01432 1.24885 A21 2.10882 0.00071 0.00000 0.00612 0.00566 2.11449 A22 2.07843 -0.00084 0.00000 -0.01061 -0.01062 2.06781 A23 2.08709 0.00008 0.00000 0.00062 0.00067 2.08776 A24 1.55649 -0.00026 0.00000 0.01724 0.01719 1.57368 A25 1.91484 0.00075 0.00000 0.00540 0.00500 1.91985 A26 1.42788 0.00006 0.00000 -0.02581 -0.02568 1.40221 A27 1.28281 -0.00019 0.00000 0.02221 0.02222 1.30503 A28 2.33038 0.00063 0.00000 0.01480 0.01398 2.34435 A29 2.02207 -0.00047 0.00000 -0.00767 -0.00765 2.01442 A30 2.10170 -0.00037 0.00000 -0.00486 -0.00462 2.09708 A31 2.08463 0.00055 0.00000 0.00733 0.00703 2.09166 A32 1.91592 0.00038 0.00000 0.00059 -0.00012 1.91580 A33 1.65110 -0.00116 0.00000 -0.04293 -0.04263 1.60848 A34 2.08999 0.00008 0.00000 0.00303 0.00243 2.09242 A35 2.09802 -0.00091 0.00000 -0.00228 -0.00257 2.09545 A36 1.97658 0.00093 0.00000 0.02934 0.02861 2.00519 D1 3.00827 -0.00036 0.00000 -0.04365 -0.04369 2.96458 D2 1.11892 -0.00086 0.00000 -0.05961 -0.05975 1.05917 D3 -0.57063 -0.00118 0.00000 -0.02552 -0.02558 -0.59621 D4 1.12397 -0.00129 0.00000 -0.09444 -0.09457 1.02941 D5 0.08108 -0.00044 0.00000 -0.07163 -0.07153 0.00955 D6 -1.80827 -0.00094 0.00000 -0.08759 -0.08758 -1.89586 D7 2.78536 -0.00126 0.00000 -0.05350 -0.05341 2.73195 D8 -1.80322 -0.00137 0.00000 -0.12242 -0.12240 -1.92562 D9 -0.05490 0.00065 0.00000 0.05465 0.05496 0.00006 D10 -3.05339 0.00107 0.00000 0.08571 0.08594 -2.96745 D11 2.87468 0.00067 0.00000 0.08246 0.08260 2.95728 D12 -0.12382 0.00109 0.00000 0.11352 0.11359 -0.01023 D13 -1.00909 0.00015 0.00000 0.05144 0.05155 -0.95754 D14 1.15357 -0.00020 0.00000 0.03410 0.03418 1.18775 D15 3.13968 -0.00030 0.00000 0.03552 0.03555 -3.10796 D16 -0.98085 -0.00065 0.00000 0.01818 0.01818 -0.96266 D17 1.12382 -0.00028 0.00000 0.04197 0.04200 1.16582 D18 -2.99671 -0.00063 0.00000 0.02463 0.02463 -2.97208 D19 -2.90641 -0.00048 0.00000 -0.03694 -0.03666 -2.94308 D20 0.09138 -0.00098 0.00000 -0.06906 -0.06890 0.02247 D21 -0.97687 0.00008 0.00000 -0.05313 -0.05281 -1.02968 D22 2.02092 -0.00042 0.00000 -0.08525 -0.08505 1.93587 D23 -0.87523 0.00023 0.00000 -0.07042 -0.07033 -0.94557 D24 2.12255 -0.00027 0.00000 -0.10254 -0.10257 2.01998 D25 0.66338 -0.00060 0.00000 -0.05018 -0.05008 0.61330 D26 -2.62202 -0.00110 0.00000 -0.08230 -0.08232 -2.70434 D27 -1.30153 -0.00068 0.00000 0.02650 0.02627 -1.27527 D28 0.81266 -0.00005 0.00000 0.04257 0.04220 0.85486 D29 2.86145 -0.00066 0.00000 0.02729 0.02720 2.88864 D30 -1.30755 -0.00003 0.00000 0.04335 0.04313 -1.26442 D31 0.10673 -0.00076 0.00000 -0.04772 -0.04755 0.05917 D32 -1.77258 0.00040 0.00000 0.00514 0.00548 -1.76710 D33 1.90687 -0.00007 0.00000 -0.06658 -0.06659 1.84028 D34 0.20624 -0.00101 0.00000 -0.07019 -0.07056 0.13568 D35 -1.67307 0.00015 0.00000 -0.01734 -0.01753 -1.69060 D36 2.00638 -0.00032 0.00000 -0.08905 -0.08960 1.91678 D37 -1.70066 -0.00126 0.00000 -0.03515 -0.03507 -1.73573 D38 2.70322 -0.00010 0.00000 0.01771 0.01796 2.72118 D39 0.09948 -0.00057 0.00000 -0.05401 -0.05411 0.04537 D40 1.86336 -0.00035 0.00000 -0.01940 -0.01942 1.84394 D41 -0.01594 0.00082 0.00000 0.03345 0.03361 0.01766 D42 -2.61968 0.00035 0.00000 -0.03826 -0.03846 -2.65814 Item Value Threshold Converged? Maximum Force 0.012323 0.000450 NO RMS Force 0.001942 0.000300 NO Maximum Displacement 0.158755 0.001800 NO RMS Displacement 0.033566 0.001200 NO Predicted change in Energy=-1.036340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177928 1.000803 -0.427485 2 6 0 1.532825 0.789233 -0.602652 3 6 0 0.471563 3.401413 -0.428671 4 6 0 -0.345754 2.291574 -0.341572 5 1 0 -0.477858 0.151515 -0.177942 6 1 0 -1.397671 2.412515 -0.037062 7 1 0 0.075499 4.394591 -0.173964 8 1 0 1.946199 -0.224046 -0.501193 9 6 0 1.768190 3.017541 1.212837 10 1 0 2.414642 3.853851 0.910284 11 1 0 0.961256 3.274542 1.914441 12 6 0 2.238154 1.718537 1.150567 13 1 0 1.792196 0.942898 1.790893 14 1 0 2.146915 1.478391 -1.202538 15 1 0 1.353834 3.409839 -1.086856 16 1 0 3.275109 1.521776 0.838521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382459 0.000000 3 C 2.418502 2.824895 0.000000 4 C 1.395606 2.419556 1.381063 0.000000 5 H 1.101643 2.151723 3.395012 2.150368 0.000000 6 H 2.151249 3.397461 2.150654 1.101762 2.445000 7 H 3.404786 3.912311 1.099156 2.151331 4.279009 8 H 2.152317 1.099048 3.914558 3.406886 2.474185 9 C 3.047429 2.883878 2.126769 2.722494 3.897833 10 H 3.864247 3.529654 2.402719 3.409933 4.822664 11 H 3.356801 3.583184 2.397096 2.786412 4.025223 12 C 2.692568 2.105913 2.906357 3.038327 3.405468 13 H 2.744160 2.412456 3.565786 3.307139 3.107370 14 H 2.169264 1.100867 2.665275 2.759698 3.114455 15 H 2.760613 2.670967 1.100764 2.166695 3.846803 16 H 3.386253 2.376794 3.605368 3.885339 4.122569 6 7 8 9 10 6 H 0.000000 7 H 2.473378 0.000000 8 H 4.283496 4.993837 0.000000 9 C 3.457018 2.585475 3.671168 0.000000 10 H 4.184333 2.634309 4.340616 1.099479 0.000000 11 H 3.180564 2.529922 4.364117 1.099745 1.859102 12 C 3.887324 3.686831 2.566550 1.382807 2.156026 13 H 3.959349 4.326880 2.576652 2.153803 3.104281 14 H 3.846428 3.721955 1.852151 2.889023 3.190377 15 H 3.109260 1.853982 3.728138 2.369425 2.304567 16 H 4.836830 4.417657 2.570745 2.155976 2.486790 11 12 13 14 15 11 H 0.000000 12 C 2.152933 0.000000 13 H 2.478364 1.100232 0.000000 14 H 3.787810 2.367087 3.061570 0.000000 15 H 3.029886 2.940848 3.815678 2.091136 0.000000 16 H 3.095756 1.100620 1.855031 2.332515 3.311066 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 -1.210804 0.765940 -0.281056 2 6 0 -0.299427 1.421438 0.525732 3 6 0 -0.466300 -1.398409 0.500266 4 6 0 -1.292728 -0.627206 -0.293208 5 1 0 -1.759898 1.329933 -1.051785 6 1 0 -1.910979 -1.110349 -1.066653 7 1 0 -0.413570 -2.484916 0.342577 8 1 0 -0.134481 2.500781 0.400359 9 6 0 1.425784 -0.761444 -0.232836 10 1 0 1.933767 -1.311534 0.572277 11 1 0 1.260713 -1.328352 -1.160633 12 6 0 1.477778 0.619874 -0.270451 13 1 0 1.337279 1.147984 -1.225370 14 1 0 -0.022378 1.025831 1.514998 15 1 0 -0.159904 -1.060738 1.502154 16 1 0 2.063635 1.170200 0.481397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3822430 3.8650764 2.4601128 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 142.2546721867 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=883512. SCF Done: E(RAM1) = 0.111729031095 A.U. after 14 cycles Convg = 0.9943D-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 -0.000415880 -0.000963021 -0.000040573 2 6 0.000874200 -0.000261070 0.001006495 3 6 0.001467550 0.001441059 0.000453278 4 6 -0.001254630 -0.000008815 0.000321258 5 1 -0.000167974 -0.000250716 -0.000491155 6 1 -0.000100194 -0.000048811 0.000249199 7 1 0.000314990 -0.000058302 -0.000136046 8 1 0.000100446 -0.000008987 0.000131396 9 6 -0.002144078 0.000823813 -0.000587085 10 1 0.000258985 0.000125508 0.000169161 11 1 0.000022405 0.000247836 -0.000093339 12 6 0.001357618 -0.001503567 -0.000182707 13 1 -0.000178817 0.000126747 -0.000219553 14 1 -0.000167480 -0.000112504 -0.000320758 15 1 -0.000006011 0.000171725 0.000088577 16 1 0.000038868 0.000279106 -0.000348148 ------------------------------------------------------------------- Cartesian Forces: Max 0.002144078 RMS 0.000646038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001777790 RMS 0.000337947 Search for a saddle point. Step number 43 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 24 29 30 33 34 36 37 38 41 42 43 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 0 0 ITU= 0 0 0 Eigenvalues --- -0.10157 0.00102 0.00665 0.00989 0.01307 Eigenvalues --- 0.01347 0.01567 0.01829 0.02138 0.02273 Eigenvalues --- 0.02547 0.02657 0.03185 0.03226 0.04304 Eigenvalues --- 0.04984 0.05153 0.05451 0.05677 0.06359 Eigenvalues --- 0.06577 0.07046 0.07624 0.08797 0.09232 Eigenvalues --- 0.10208 0.12022 0.13733 0.31067 0.31490 Eigenvalues --- 0.32756 0.33987 0.34301 0.36531 0.38135 Eigenvalues --- 0.39253 0.40101 0.40440 0.41694 0.48152 Eigenvalues --- 0.51618 0.63724 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D42 R14 1 -0.55544 -0.43690 0.21272 0.20627 -0.18668 D37 D38 D33 R7 R1 1 -0.17254 -0.17121 0.15488 -0.15454 0.15316 RFO step: Lambda0=1.714322645D-05 Lambda=-1.83671476D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03033557 RMS(Int)= 0.00072690 Iteration 2 RMS(Cart)= 0.00070538 RMS(Int)= 0.00031251 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00031251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61247 0.00095 0.00000 -0.00136 -0.00119 2.61128 R2 2.63731 0.00147 0.00000 0.00527 0.00546 2.64278 R3 2.08180 0.00018 0.00000 0.00000 0.00000 2.08180 R4 2.07690 0.00006 0.00000 -0.00001 -0.00001 2.07689 R5 3.97960 -0.00041 0.00000 0.02258 0.02215 4.00175 R6 2.08034 0.00001 0.00000 -0.00028 -0.00028 2.08006 R7 4.49149 -0.00002 0.00000 0.03095 0.03138 4.52287 R8 2.60983 0.00178 0.00000 0.00093 0.00095 2.61079 R9 2.07710 -0.00008 0.00000 -0.00012 0.00019 2.07729 R10 4.01901 -0.00056 0.00000 -0.01396 -0.01441 4.00460 R11 4.54048 -0.00019 0.00000 -0.02517 -0.02517 4.51531 R12 2.08014 -0.00006 0.00000 0.00016 0.00016 2.08030 R13 2.08203 0.00016 0.00000 0.00002 0.00002 2.08204 R14 4.88584 -0.00022 0.00000 -0.01408 -0.01408 4.87176 R15 2.07771 0.00031 0.00000 0.00110 0.00128 2.07899 R16 2.07822 -0.00002 0.00000 -0.00033 -0.00033 2.07788 R17 2.61313 0.00157 0.00000 0.00056 0.00037 2.61349 R18 2.07914 -0.00014 0.00000 -0.00117 -0.00117 2.07796 R19 2.07987 0.00008 0.00000 -0.00074 -0.00069 2.07918 A1 2.11425 -0.00018 0.00000 0.00048 0.00034 2.11459 A2 2.08763 0.00004 0.00000 0.00157 0.00161 2.08924 A3 2.06656 0.00013 0.00000 -0.00107 -0.00102 2.06554 A4 2.09211 0.00004 0.00000 0.00165 0.00168 2.09379 A5 1.72666 0.00004 0.00000 0.00758 0.00766 1.73431 A6 2.11758 -0.00009 0.00000 -0.00011 -0.00003 2.11755 A7 2.20735 0.00006 0.00000 0.00203 0.00109 2.20844 A8 1.77626 -0.00002 0.00000 -0.00660 -0.00651 1.76975 A9 2.00166 0.00000 0.00000 -0.00004 -0.00009 2.00157 A10 1.52325 0.00002 0.00000 0.01864 0.01886 1.54211 A11 1.56138 0.00009 0.00000 -0.00551 -0.00583 1.55555 A12 1.29591 0.00003 0.00000 -0.02672 -0.02638 1.26954 A13 2.09240 0.00008 0.00000 0.00206 0.00205 2.09445 A14 1.73866 -0.00023 0.00000 -0.00766 -0.00769 1.73097 A15 2.20777 -0.00013 0.00000 -0.00010 -0.00085 2.20692 A16 2.11554 0.00009 0.00000 0.00059 0.00059 2.11613 A17 1.56292 0.00010 0.00000 -0.02351 -0.02333 1.53958 A18 2.00474 -0.00018 0.00000 -0.00239 -0.00231 2.00243 A19 1.54502 0.00004 0.00000 0.00819 0.00790 1.55293 A20 1.24885 -0.00005 0.00000 0.02492 0.02512 1.27397 A21 2.11449 0.00004 0.00000 0.00087 0.00057 2.11506 A22 2.06781 -0.00009 0.00000 -0.00156 -0.00148 2.06633 A23 2.08776 0.00004 0.00000 0.00026 0.00044 2.08821 A24 1.57368 -0.00010 0.00000 0.01449 0.01459 1.58827 A25 1.91985 0.00021 0.00000 -0.00105 -0.00164 1.91821 A26 1.40221 0.00006 0.00000 -0.02732 -0.02709 1.37512 A27 1.30503 -0.00009 0.00000 0.02960 0.02993 1.33496 A28 2.34435 0.00021 0.00000 0.00459 0.00310 2.34745 A29 2.01442 -0.00007 0.00000 -0.00225 -0.00239 2.01203 A30 2.09708 -0.00020 0.00000 -0.00338 -0.00313 2.09395 A31 2.09166 0.00018 0.00000 0.00297 0.00295 2.09461 A32 1.91580 0.00016 0.00000 0.00531 0.00403 1.91983 A33 1.60848 -0.00034 0.00000 -0.02296 -0.02238 1.58609 A34 2.09242 0.00003 0.00000 0.00520 0.00527 2.09769 A35 2.09545 -0.00022 0.00000 -0.00223 -0.00203 2.09342 A36 2.00519 0.00020 0.00000 0.00198 0.00180 2.00699 D1 2.96458 -0.00014 0.00000 -0.01705 -0.01731 2.94727 D2 1.05917 -0.00017 0.00000 -0.01469 -0.01513 1.04404 D3 -0.59621 -0.00028 0.00000 -0.01285 -0.01297 -0.60918 D4 1.02941 -0.00027 0.00000 -0.04912 -0.04916 0.98024 D5 0.00955 -0.00014 0.00000 -0.02308 -0.02310 -0.01355 D6 -1.89586 -0.00017 0.00000 -0.02072 -0.02093 -1.91678 D7 2.73195 -0.00028 0.00000 -0.01888 -0.01876 2.71318 D8 -1.92562 -0.00026 0.00000 -0.05514 -0.05495 -1.98058 D9 0.00006 0.00004 0.00000 -0.00302 -0.00283 -0.00277 D10 -2.96745 0.00010 0.00000 -0.00023 0.00014 -2.96731 D11 2.95728 0.00003 0.00000 0.00321 0.00315 2.96044 D12 -0.01023 0.00009 0.00000 0.00600 0.00613 -0.00410 D13 -0.95754 0.00003 0.00000 0.06152 0.06150 -0.89604 D14 1.18775 -0.00004 0.00000 0.05831 0.05833 1.24608 D15 -3.10796 -0.00002 0.00000 0.05922 0.05915 -3.04881 D16 -0.96266 -0.00009 0.00000 0.05601 0.05597 -0.90670 D17 1.16582 -0.00004 0.00000 0.06107 0.06106 1.22688 D18 -2.97208 -0.00011 0.00000 0.05786 0.05788 -2.91419 D19 -2.94308 -0.00006 0.00000 -0.00921 -0.00883 -2.95191 D20 0.02247 -0.00012 0.00000 -0.01221 -0.01203 0.01045 D21 -1.02968 0.00007 0.00000 -0.01451 -0.01399 -1.04367 D22 1.93587 0.00000 0.00000 -0.01751 -0.01719 1.91868 D23 -0.94557 0.00007 0.00000 -0.04416 -0.04396 -0.98953 D24 2.01998 0.00000 0.00000 -0.04716 -0.04716 1.97282 D25 0.61330 0.00000 0.00000 -0.00940 -0.00925 0.60405 D26 -2.70434 -0.00007 0.00000 -0.01240 -0.01245 -2.71679 D27 -1.27527 -0.00007 0.00000 0.05124 0.05111 -1.22415 D28 0.85486 0.00013 0.00000 0.06049 0.06030 0.91515 D29 2.88864 -0.00015 0.00000 0.04970 0.04967 2.93831 D30 -1.26442 0.00005 0.00000 0.05895 0.05885 -1.20557 D31 0.05917 -0.00025 0.00000 -0.07087 -0.07075 -0.01158 D32 -1.76710 0.00005 0.00000 -0.04818 -0.04791 -1.81501 D33 1.84028 -0.00004 0.00000 -0.06073 -0.06083 1.77945 D34 0.13568 -0.00036 0.00000 -0.10481 -0.10500 0.03068 D35 -1.69060 -0.00006 0.00000 -0.08211 -0.08216 -1.77276 D36 1.91678 -0.00015 0.00000 -0.09467 -0.09508 1.82170 D37 -1.73573 -0.00040 0.00000 -0.05934 -0.05922 -1.79495 D38 2.72118 -0.00010 0.00000 -0.03664 -0.03638 2.68480 D39 0.04537 -0.00019 0.00000 -0.04920 -0.04929 -0.00392 D40 1.84394 -0.00016 0.00000 -0.05190 -0.05200 1.79193 D41 0.01766 0.00014 0.00000 -0.02920 -0.02916 -0.01150 D42 -2.65814 0.00005 0.00000 -0.04176 -0.04208 -2.70022 Item Value Threshold Converged? Maximum Force 0.001778 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.115419 0.001800 NO RMS Displacement 0.030285 0.001200 NO Predicted change in Energy=-9.303850D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168558 1.001376 -0.424251 2 6 0 1.520308 0.773297 -0.598060 3 6 0 0.488259 3.402016 -0.434318 4 6 0 -0.341611 2.301080 -0.344938 5 1 0 -0.499286 0.161237 -0.175723 6 1 0 -1.392254 2.433835 -0.040925 7 1 0 0.102016 4.402532 -0.193186 8 1 0 1.926123 -0.240709 -0.475587 9 6 0 1.745201 3.013568 1.226998 10 1 0 2.372363 3.876063 0.956602 11 1 0 0.923206 3.230904 1.924236 12 6 0 2.257966 1.732084 1.140032 13 1 0 1.853273 0.930354 1.774537 14 1 0 2.139870 1.445364 -1.211293 15 1 0 1.377370 3.395686 -1.083402 16 1 0 3.291666 1.576286 0.796884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381831 0.000000 3 C 2.421855 2.828798 0.000000 4 C 1.398497 2.421762 1.381568 0.000000 5 H 1.101642 2.152149 3.397759 2.152307 0.000000 6 H 2.152908 3.398647 2.151385 1.101771 2.445458 7 H 3.409645 3.917502 1.099255 2.153122 4.283743 8 H 2.152776 1.099042 3.916452 3.408868 2.476710 9 C 3.043245 2.898315 2.119143 2.708026 3.891162 10 H 3.876510 3.573531 2.389399 3.397091 4.829955 11 H 3.325008 3.571882 2.404420 2.759255 3.981980 12 C 2.710449 2.117634 2.898122 3.047407 3.435289 13 H 2.770916 2.400989 3.584887 3.344934 3.151125 14 H 2.168555 1.100721 2.675817 2.764158 3.112320 15 H 2.761961 2.670751 1.100850 2.167576 3.848036 16 H 3.402277 2.393401 3.564862 3.876827 4.161688 6 7 8 9 10 6 H 0.000000 7 H 2.476246 0.000000 8 H 4.284127 4.996679 0.000000 9 C 3.433269 2.578023 3.677206 0.000000 10 H 4.153001 2.598780 4.381564 1.100157 0.000000 11 H 3.139829 2.555493 4.337867 1.099568 1.858118 12 C 3.900155 3.681967 2.571430 1.383001 2.154850 13 H 4.011209 4.358309 2.537667 2.156678 3.100915 14 H 3.850031 3.732859 1.851969 2.925798 3.265290 15 H 3.111709 1.852769 3.727457 2.370499 2.319997 16 H 4.834916 4.375131 2.604872 2.154607 2.481855 11 12 13 14 15 11 H 0.000000 12 C 2.154767 0.000000 13 H 2.485953 1.099611 0.000000 14 H 3.807882 2.371683 3.043444 0.000000 15 H 3.046195 2.913190 3.804229 2.097979 0.000000 16 H 3.101336 1.100254 1.855265 2.318738 3.241947 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 -1.245126 0.713943 -0.288694 2 6 0 -0.366365 1.419348 0.511081 3 6 0 -0.401068 -1.409235 0.514462 4 6 0 -1.263175 -0.684434 -0.285642 5 1 0 -1.823430 1.242829 -1.062942 6 1 0 -1.857975 -1.202372 -1.054961 7 1 0 -0.303991 -2.495299 0.375166 8 1 0 -0.237795 2.500930 0.364305 9 6 0 1.444581 -0.709358 -0.256587 10 1 0 1.984388 -1.272123 0.519459 11 1 0 1.278173 -1.250700 -1.199088 12 6 0 1.464706 0.673466 -0.247347 13 1 0 1.325412 1.234749 -1.182603 14 1 0 -0.082120 1.054030 1.509747 15 1 0 -0.101634 -1.043858 1.508800 16 1 0 2.017656 1.209435 0.538491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3736719 3.8616938 2.4553837 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 142.2003707678 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=883512. SCF Done: E(RAM1) = 0.111663059183 A.U. after 14 cycles Convg = 0.2738D-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 -0.000618904 0.001447549 0.000079771 2 6 0.000379310 -0.000181835 0.000406415 3 6 0.000344981 0.000368610 0.000136704 4 6 0.000145434 -0.001490168 -0.000143367 5 1 -0.000012145 -0.000101737 -0.000038511 6 1 -0.000019062 -0.000050262 0.000029308 7 1 0.000102096 -0.000230121 -0.000008002 8 1 -0.000065172 -0.000041370 -0.000159453 9 6 -0.000198635 0.000133082 -0.000188306 10 1 0.000011229 0.000045533 -0.000056412 11 1 -0.000005198 0.000010616 0.000041349 12 6 0.000402676 -0.000349379 -0.000062393 13 1 -0.000441869 0.000148615 -0.000008492 14 1 -0.000082521 0.000170479 0.000126780 15 1 -0.000012064 0.000004636 0.000076195 16 1 0.000069844 0.000115753 -0.000231584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001490168 RMS 0.000359645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001293837 RMS 0.000158804 Search for a saddle point. Step number 44 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 30 31 33 34 35 36 38 39 41 43 44 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 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.10004 0.00152 0.00903 0.00950 0.01285 Eigenvalues --- 0.01354 0.01567 0.01820 0.02072 0.02289 Eigenvalues --- 0.02594 0.02680 0.03172 0.03232 0.04290 Eigenvalues --- 0.04991 0.05157 0.05465 0.05680 0.06293 Eigenvalues --- 0.06553 0.07051 0.07558 0.08752 0.09241 Eigenvalues --- 0.10203 0.11991 0.13706 0.31078 0.31479 Eigenvalues --- 0.32759 0.33962 0.34322 0.36550 0.38133 Eigenvalues --- 0.39248 0.40101 0.40441 0.41696 0.48194 Eigenvalues --- 0.51584 0.64714 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D42 R14 1 -0.54836 -0.44306 0.21003 0.20499 -0.19788 D38 D37 R7 R11 R1 1 -0.17224 -0.16858 -0.16021 -0.15345 0.15285 RFO step: Lambda0=1.655821563D-06 Lambda=-1.90208085D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00562026 RMS(Int)= 0.00002395 Iteration 2 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61128 0.00021 0.00000 0.00007 0.00008 2.61136 R2 2.64278 -0.00129 0.00000 -0.00228 -0.00228 2.64050 R3 2.08180 0.00008 0.00000 0.00042 0.00042 2.08222 R4 2.07689 0.00000 0.00000 -0.00026 -0.00026 2.07662 R5 4.00175 -0.00022 0.00000 0.00248 0.00247 4.00422 R6 2.08006 -0.00001 0.00000 0.00006 0.00006 2.08012 R7 4.52287 -0.00005 0.00000 -0.00502 -0.00501 4.51786 R8 2.61079 0.00043 0.00000 0.00092 0.00092 2.61170 R9 2.07729 -0.00013 0.00000 -0.00078 -0.00077 2.07652 R10 4.00460 -0.00011 0.00000 0.00053 0.00052 4.00512 R11 4.51531 -0.00002 0.00000 0.00305 0.00305 4.51836 R12 2.08030 -0.00005 0.00000 -0.00015 -0.00015 2.08016 R13 2.08204 0.00002 0.00000 0.00014 0.00014 2.08219 R14 4.87176 -0.00016 0.00000 -0.00158 -0.00158 4.87018 R15 2.07899 0.00005 0.00000 0.00015 0.00016 2.07915 R16 2.07788 0.00003 0.00000 0.00015 0.00015 2.07803 R17 2.61349 0.00003 0.00000 -0.00033 -0.00033 2.61316 R18 2.07796 0.00005 0.00000 0.00002 0.00002 2.07798 R19 2.07918 0.00011 0.00000 -0.00026 -0.00026 2.07892 A1 2.11459 0.00012 0.00000 0.00035 0.00035 2.11494 A2 2.08924 -0.00012 0.00000 -0.00109 -0.00109 2.08815 A3 2.06554 0.00001 0.00000 0.00100 0.00100 2.06654 A4 2.09379 -0.00003 0.00000 0.00039 0.00039 2.09417 A5 1.73431 0.00011 0.00000 -0.00029 -0.00029 1.73402 A6 2.11755 -0.00008 0.00000 -0.00164 -0.00164 2.11591 A7 2.20844 0.00013 0.00000 0.00070 0.00069 2.20913 A8 1.76975 0.00005 0.00000 0.00380 0.00381 1.77356 A9 2.00157 0.00008 0.00000 0.00129 0.00129 2.00286 A10 1.54211 0.00006 0.00000 -0.00047 -0.00047 1.54164 A11 1.55555 -0.00009 0.00000 -0.00371 -0.00372 1.55183 A12 1.26954 -0.00011 0.00000 0.00006 0.00007 1.26961 A13 2.09445 -0.00001 0.00000 -0.00038 -0.00038 2.09407 A14 1.73097 0.00007 0.00000 0.00272 0.00272 1.73370 A15 2.20692 0.00008 0.00000 0.00196 0.00194 2.20886 A16 2.11613 -0.00002 0.00000 0.00005 0.00005 2.11618 A17 1.53958 0.00001 0.00000 0.00256 0.00256 1.54214 A18 2.00243 0.00001 0.00000 0.00046 0.00046 2.00289 A19 1.55293 -0.00004 0.00000 -0.00227 -0.00227 1.55065 A20 1.27397 -0.00004 0.00000 -0.00512 -0.00512 1.26885 A21 2.11506 -0.00003 0.00000 -0.00025 -0.00026 2.11480 A22 2.06633 -0.00004 0.00000 0.00030 0.00031 2.06663 A23 2.08821 0.00007 0.00000 0.00001 0.00002 2.08823 A24 1.58827 0.00004 0.00000 -0.00226 -0.00226 1.58601 A25 1.91821 -0.00008 0.00000 0.00039 0.00038 1.91859 A26 1.37512 0.00003 0.00000 0.00432 0.00432 1.37945 A27 1.33496 0.00004 0.00000 -0.00500 -0.00499 1.32996 A28 2.34745 -0.00010 0.00000 0.00009 0.00005 2.34750 A29 2.01203 -0.00001 0.00000 -0.00005 -0.00005 2.01197 A30 2.09395 0.00003 0.00000 0.00052 0.00053 2.09448 A31 2.09461 -0.00001 0.00000 -0.00028 -0.00028 2.09434 A32 1.91983 -0.00010 0.00000 -0.00090 -0.00093 1.91890 A33 1.58609 0.00005 0.00000 -0.00014 -0.00014 1.58596 A34 2.09769 -0.00017 0.00000 -0.00371 -0.00371 2.09398 A35 2.09342 -0.00003 0.00000 0.00093 0.00093 2.09435 A36 2.00699 0.00022 0.00000 0.00530 0.00529 2.01228 D1 2.94727 0.00014 0.00000 0.00381 0.00381 2.95108 D2 1.04404 0.00002 0.00000 -0.00075 -0.00076 1.04327 D3 -0.60918 0.00008 0.00000 0.00420 0.00420 -0.60498 D4 0.98024 -0.00005 0.00000 0.00349 0.00349 0.98373 D5 -0.01355 0.00009 0.00000 0.00203 0.00203 -0.01151 D6 -1.91678 -0.00003 0.00000 -0.00253 -0.00254 -1.91932 D7 2.71318 0.00003 0.00000 0.00242 0.00243 2.71561 D8 -1.98058 -0.00010 0.00000 0.00171 0.00171 -1.97886 D9 -0.00277 0.00002 0.00000 0.00273 0.00274 -0.00003 D10 -2.96731 -0.00001 0.00000 0.00229 0.00230 -2.96501 D11 2.96044 0.00006 0.00000 0.00428 0.00428 2.96471 D12 -0.00410 0.00003 0.00000 0.00384 0.00384 -0.00026 D13 -0.89604 0.00008 0.00000 -0.00849 -0.00849 -0.90452 D14 1.24608 -0.00011 0.00000 -0.01283 -0.01283 1.23325 D15 -3.04881 0.00005 0.00000 -0.01005 -0.01006 -3.05887 D16 -0.90670 -0.00013 0.00000 -0.01440 -0.01440 -0.92110 D17 1.22688 -0.00001 0.00000 -0.01086 -0.01086 1.21602 D18 -2.91419 -0.00020 0.00000 -0.01521 -0.01520 -2.92940 D19 -2.95191 -0.00007 0.00000 -0.00011 -0.00011 -2.95201 D20 0.01045 -0.00005 0.00000 0.00036 0.00036 0.01081 D21 -1.04367 -0.00002 0.00000 0.00040 0.00041 -1.04326 D22 1.91868 0.00000 0.00000 0.00088 0.00088 1.91956 D23 -0.98953 0.00000 0.00000 0.00527 0.00528 -0.98424 D24 1.97282 0.00002 0.00000 0.00575 0.00575 1.97858 D25 0.60405 -0.00002 0.00000 -0.00059 -0.00059 0.60346 D26 -2.71679 0.00000 0.00000 -0.00012 -0.00012 -2.71691 D27 -1.22415 -0.00003 0.00000 -0.00850 -0.00850 -1.23265 D28 0.91515 -0.00005 0.00000 -0.00970 -0.00970 0.90545 D29 2.93831 -0.00001 0.00000 -0.00836 -0.00836 2.92995 D30 -1.20557 -0.00003 0.00000 -0.00956 -0.00956 -1.21513 D31 -0.01158 -0.00001 0.00000 0.01100 0.01099 -0.00058 D32 -1.81501 0.00007 0.00000 0.01369 0.01369 -1.80132 D33 1.77945 -0.00003 0.00000 0.00600 0.00600 1.78545 D34 0.03068 0.00000 0.00000 0.01653 0.01653 0.04721 D35 -1.77276 0.00009 0.00000 0.01922 0.01922 -1.75354 D36 1.82170 -0.00001 0.00000 0.01154 0.01153 1.83324 D37 -1.79495 -0.00001 0.00000 0.00876 0.00876 -1.78619 D38 2.68480 0.00008 0.00000 0.01145 0.01146 2.69626 D39 -0.00392 -0.00002 0.00000 0.00377 0.00377 -0.00015 D40 1.79193 -0.00003 0.00000 0.00827 0.00827 1.80020 D41 -0.01150 0.00006 0.00000 0.01096 0.01096 -0.00054 D42 -2.70022 -0.00004 0.00000 0.00328 0.00327 -2.69696 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.025347 0.001800 NO RMS Displacement 0.005621 0.001200 NO Predicted change in Energy=-8.713009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169416 1.000540 -0.425615 2 6 0 1.521635 0.774358 -0.598564 3 6 0 0.486306 3.400750 -0.432532 4 6 0 -0.342256 2.298187 -0.343585 5 1 0 -0.497230 0.157857 -0.181545 6 1 0 -1.392817 2.429118 -0.038227 7 1 0 0.098830 4.399856 -0.189396 8 1 0 1.928201 -0.239875 -0.481842 9 6 0 1.749867 3.015774 1.224920 10 1 0 2.379853 3.874380 0.948445 11 1 0 0.930457 3.240120 1.923103 12 6 0 2.256403 1.731663 1.143157 13 1 0 1.839860 0.935354 1.776839 14 1 0 2.140461 1.451860 -1.206597 15 1 0 1.374717 3.396461 -1.082458 16 1 0 3.289325 1.568571 0.801502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381871 0.000000 3 C 2.421049 2.827970 0.000000 4 C 1.397292 2.420984 1.382054 0.000000 5 H 1.101863 2.151696 3.398043 2.152043 0.000000 6 H 2.152087 3.397976 2.151895 1.101846 2.445658 7 H 3.408244 3.916124 1.098847 2.152984 4.283678 8 H 2.152932 1.098902 3.916075 3.408203 2.476102 9 C 3.046844 2.898470 2.119420 2.711479 3.898112 10 H 3.877245 3.569301 2.391013 3.400530 4.833945 11 H 3.333373 3.576070 2.402517 2.764943 3.996020 12 C 2.711292 2.118940 2.898602 3.047029 3.437179 13 H 2.765038 2.402025 3.576536 3.333938 3.146706 14 H 2.167635 1.100754 2.670876 2.761330 3.111686 15 H 2.761274 2.670424 1.100771 2.167980 3.847647 16 H 3.400340 2.390750 3.568843 3.877106 4.158665 6 7 8 9 10 6 H 0.000000 7 H 2.476221 0.000000 8 H 4.283629 4.995920 0.000000 9 C 3.437466 2.577187 3.680229 0.000000 10 H 4.158767 2.602666 4.379133 1.100239 0.000000 11 H 3.146767 2.549361 4.346219 1.099647 1.858223 12 C 3.898580 3.681042 2.575908 1.382825 2.155085 13 H 3.996999 4.347417 2.547667 2.154266 3.100920 14 H 3.847620 3.727416 1.852644 2.917304 3.251172 15 H 3.112141 1.852633 3.726932 2.368470 2.315874 16 H 4.834061 4.379191 2.601943 2.154904 2.483040 11 12 13 14 15 11 H 0.000000 12 C 2.154505 0.000000 13 H 2.482007 1.099622 0.000000 14 H 3.802237 2.369193 3.042701 0.000000 15 H 3.042237 2.915868 3.801182 2.093620 0.000000 16 H 3.101020 1.100116 1.858278 2.316457 3.249032 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 -1.254449 0.699711 -0.286768 2 6 0 -0.382387 1.414251 0.512300 3 6 0 -0.384915 -1.413718 0.512485 4 6 0 -1.255804 -0.697581 -0.286747 5 1 0 -1.841885 1.224412 -1.057293 6 1 0 -1.844418 -1.221244 -1.057055 7 1 0 -0.275026 -2.497846 0.370870 8 1 0 -0.269764 2.498071 0.370051 9 6 0 1.455452 -0.692593 -0.252347 10 1 0 1.999979 -1.243562 0.528965 11 1 0 1.299381 -1.241849 -1.192125 12 6 0 1.456601 0.690232 -0.251786 13 1 0 1.301924 1.240156 -1.191375 14 1 0 -0.089272 1.047095 1.507760 15 1 0 -0.089804 -1.046525 1.507359 16 1 0 2.001900 1.239478 0.530028 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772979 3.8580493 2.4544189 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 142.2022476180 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=883512. SCF Done: E(RAM1) = 0.111654859383 A.U. after 12 cycles Convg = 0.5644D-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 -0.000051670 -0.000125444 0.000023345 2 6 0.000087390 -0.000045843 0.000034840 3 6 -0.000076280 -0.000129926 0.000074726 4 6 0.000051131 0.000245590 -0.000032882 5 1 0.000002036 0.000011547 0.000003409 6 1 0.000014283 0.000001266 -0.000004582 7 1 0.000025446 0.000023953 0.000020676 8 1 0.000014095 0.000007187 -0.000018686 9 6 -0.000108603 0.000200655 -0.000050368 10 1 -0.000008509 -0.000017728 -0.000001327 11 1 0.000000455 0.000019531 -0.000003814 12 6 -0.000033394 -0.000134930 -0.000036670 13 1 0.000020593 -0.000052241 0.000003896 14 1 0.000034105 -0.000003868 0.000017616 15 1 -0.000031998 0.000017277 -0.000015565 16 1 0.000060920 -0.000017023 -0.000014613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245590 RMS 0.000066348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000210143 RMS 0.000036269 Search for a saddle point. Step number 45 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 30 31 33 34 35 36 37 38 39 41 43 44 45 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 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09817 0.00095 0.00871 0.00962 0.01258 Eigenvalues --- 0.01364 0.01559 0.01827 0.02060 0.02297 Eigenvalues --- 0.02616 0.02680 0.03137 0.03240 0.04291 Eigenvalues --- 0.04972 0.05152 0.05464 0.05658 0.06265 Eigenvalues --- 0.06543 0.07056 0.07532 0.08766 0.09236 Eigenvalues --- 0.10196 0.12026 0.13706 0.31088 0.31483 Eigenvalues --- 0.32769 0.34007 0.34343 0.36581 0.38136 Eigenvalues --- 0.39265 0.40103 0.40442 0.41707 0.48344 Eigenvalues --- 0.51621 0.65410 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D42 R14 1 -0.54870 -0.44258 0.20751 0.20435 -0.19825 D38 D37 R7 R1 R11 1 -0.17203 -0.16646 -0.16273 0.15145 -0.15112 RFO step: Lambda0=6.306999193D-08 Lambda=-7.26617455D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138971 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 0.00010 0.00000 0.00004 0.00004 2.61140 R2 2.64050 0.00017 0.00000 0.00059 0.00059 2.64109 R3 2.08222 -0.00001 0.00000 -0.00009 -0.00009 2.08213 R4 2.07662 0.00000 0.00000 -0.00005 -0.00005 2.07657 R5 4.00422 -0.00005 0.00000 0.00047 0.00047 4.00469 R6 2.08012 0.00001 0.00000 0.00004 0.00004 2.08016 R7 4.51786 -0.00001 0.00000 0.00001 0.00001 4.51787 R8 2.61170 -0.00013 0.00000 -0.00065 -0.00065 2.61105 R9 2.07652 0.00003 0.00000 0.00007 0.00007 2.07659 R10 4.00512 -0.00003 0.00000 0.00027 0.00027 4.00539 R11 4.51836 -0.00001 0.00000 0.00092 0.00092 4.51928 R12 2.08016 -0.00002 0.00000 -0.00002 -0.00002 2.08013 R13 2.08219 -0.00001 0.00000 -0.00004 -0.00004 2.08214 R14 4.87018 -0.00002 0.00000 -0.00105 -0.00105 4.86913 R15 2.07915 -0.00001 0.00000 -0.00017 -0.00017 2.07898 R16 2.07803 0.00000 0.00000 -0.00004 -0.00004 2.07799 R17 2.61316 0.00021 0.00000 0.00032 0.00032 2.61348 R18 2.07798 0.00003 0.00000 0.00003 0.00003 2.07802 R19 2.07892 0.00007 0.00000 0.00035 0.00035 2.07927 A1 2.11494 -0.00001 0.00000 0.00004 0.00004 2.11498 A2 2.08815 0.00001 0.00000 0.00013 0.00013 2.08828 A3 2.06654 0.00000 0.00000 -0.00018 -0.00018 2.06636 A4 2.09417 0.00003 0.00000 0.00039 0.00039 2.09456 A5 1.73402 -0.00003 0.00000 -0.00077 -0.00077 1.73325 A6 2.11591 0.00000 0.00000 0.00021 0.00020 2.11611 A7 2.20913 -0.00001 0.00000 -0.00058 -0.00058 2.20855 A8 1.77356 0.00001 0.00000 0.00072 0.00072 1.77427 A9 2.00286 -0.00002 0.00000 -0.00026 -0.00026 2.00260 A10 1.54164 0.00000 0.00000 -0.00021 -0.00021 1.54143 A11 1.55183 0.00000 0.00000 -0.00081 -0.00081 1.55102 A12 1.26961 -0.00001 0.00000 -0.00016 -0.00016 1.26945 A13 2.09407 0.00003 0.00000 0.00052 0.00052 2.09458 A14 1.73370 -0.00001 0.00000 0.00012 0.00012 1.73381 A15 2.20886 -0.00001 0.00000 -0.00021 -0.00021 2.20865 A16 2.11618 -0.00001 0.00000 0.00010 0.00010 2.11628 A17 1.54214 -0.00001 0.00000 0.00044 0.00044 1.54258 A18 2.00289 -0.00002 0.00000 -0.00057 -0.00057 2.00232 A19 1.55065 0.00002 0.00000 0.00050 0.00050 1.55116 A20 1.26885 0.00001 0.00000 -0.00070 -0.00070 1.26815 A21 2.11480 0.00004 0.00000 0.00034 0.00034 2.11514 A22 2.06663 -0.00002 0.00000 -0.00037 -0.00037 2.06627 A23 2.08823 -0.00002 0.00000 -0.00006 -0.00006 2.08817 A24 1.58601 -0.00002 0.00000 -0.00127 -0.00127 1.58474 A25 1.91859 0.00001 0.00000 0.00038 0.00038 1.91897 A26 1.37945 0.00000 0.00000 0.00133 0.00133 1.38077 A27 1.32996 -0.00002 0.00000 -0.00214 -0.00214 1.32782 A28 2.34750 0.00002 0.00000 0.00047 0.00046 2.34797 A29 2.01197 0.00000 0.00000 0.00028 0.00028 2.01225 A30 2.09448 -0.00001 0.00000 -0.00067 -0.00067 2.09381 A31 2.09434 0.00001 0.00000 0.00060 0.00060 2.09494 A32 1.91890 0.00000 0.00000 -0.00024 -0.00024 1.91866 A33 1.58596 0.00000 0.00000 0.00056 0.00056 1.58651 A34 2.09398 0.00001 0.00000 0.00079 0.00079 2.09476 A35 2.09435 0.00000 0.00000 -0.00055 -0.00055 2.09380 A36 2.01228 -0.00002 0.00000 -0.00026 -0.00026 2.01202 D1 2.95108 0.00000 0.00000 0.00091 0.00091 2.95199 D2 1.04327 0.00000 0.00000 0.00041 0.00041 1.04368 D3 -0.60498 0.00002 0.00000 0.00180 0.00180 -0.60318 D4 0.98373 -0.00001 0.00000 0.00138 0.00138 0.98511 D5 -0.01151 0.00001 0.00000 0.00100 0.00100 -0.01052 D6 -1.91932 0.00000 0.00000 0.00049 0.00049 -1.91882 D7 2.71561 0.00002 0.00000 0.00189 0.00189 2.71750 D8 -1.97886 -0.00001 0.00000 0.00147 0.00147 -1.97739 D9 -0.00003 0.00000 0.00000 0.00027 0.00027 0.00024 D10 -2.96501 0.00001 0.00000 0.00085 0.00085 -2.96416 D11 2.96471 0.00000 0.00000 0.00022 0.00022 2.96494 D12 -0.00026 0.00001 0.00000 0.00080 0.00080 0.00054 D13 -0.90452 0.00002 0.00000 -0.00246 -0.00246 -0.90699 D14 1.23325 0.00003 0.00000 -0.00142 -0.00142 1.23183 D15 -3.05887 0.00000 0.00000 -0.00285 -0.00285 -3.06172 D16 -0.92110 0.00001 0.00000 -0.00180 -0.00180 -0.92290 D17 1.21602 0.00002 0.00000 -0.00246 -0.00246 1.21355 D18 -2.92940 0.00003 0.00000 -0.00142 -0.00142 -2.93082 D19 -2.95201 0.00000 0.00000 0.00097 0.00097 -2.95104 D20 0.01081 0.00000 0.00000 0.00036 0.00036 0.01117 D21 -1.04326 0.00000 0.00000 0.00028 0.00028 -1.04298 D22 1.91956 0.00000 0.00000 -0.00033 -0.00033 1.91923 D23 -0.98424 0.00001 0.00000 0.00200 0.00200 -0.98225 D24 1.97858 0.00000 0.00000 0.00138 0.00138 1.97996 D25 0.60346 0.00002 0.00000 0.00097 0.00097 0.60443 D26 -2.71691 0.00001 0.00000 0.00036 0.00036 -2.71655 D27 -1.23265 -0.00001 0.00000 -0.00278 -0.00278 -1.23543 D28 0.90545 0.00000 0.00000 -0.00259 -0.00259 0.90286 D29 2.92995 -0.00001 0.00000 -0.00298 -0.00298 2.92697 D30 -1.21513 0.00000 0.00000 -0.00279 -0.00279 -1.21792 D31 -0.00058 0.00002 0.00000 0.00301 0.00301 0.00242 D32 -1.80132 0.00001 0.00000 0.00206 0.00207 -1.79926 D33 1.78545 0.00002 0.00000 0.00219 0.00219 1.78763 D34 0.04721 0.00001 0.00000 0.00437 0.00437 0.05158 D35 -1.75354 0.00000 0.00000 0.00343 0.00343 -1.75011 D36 1.83324 0.00000 0.00000 0.00355 0.00355 1.83679 D37 -1.78619 0.00000 0.00000 0.00257 0.00257 -1.78362 D38 2.69626 0.00000 0.00000 0.00163 0.00163 2.69788 D39 -0.00015 0.00000 0.00000 0.00175 0.00175 0.00159 D40 1.80020 0.00001 0.00000 0.00196 0.00196 1.80216 D41 -0.00054 0.00001 0.00000 0.00102 0.00102 0.00048 D42 -2.69696 0.00001 0.00000 0.00115 0.00114 -2.69581 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005167 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-3.318444D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169871 1.000234 -0.425877 2 6 0 1.522142 0.774369 -0.599001 3 6 0 0.485465 3.400820 -0.432340 4 6 0 -0.342217 2.298026 -0.343404 5 1 0 -0.496659 0.157488 -0.181930 6 1 0 -1.392567 2.428255 -0.037110 7 1 0 0.098231 4.399781 -0.188061 8 1 0 1.929166 -0.239793 -0.483542 9 6 0 1.750368 3.016070 1.224320 10 1 0 2.381752 3.873007 0.946210 11 1 0 0.931251 3.242854 1.922025 12 6 0 2.255357 1.731078 1.144003 13 1 0 1.837705 0.935215 1.777545 14 1 0 2.141309 1.452989 -1.205473 15 1 0 1.373174 3.397633 -1.083210 16 1 0 3.288679 1.566949 0.803453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381892 0.000000 3 C 2.421251 2.828555 0.000000 4 C 1.397605 2.421300 1.381710 0.000000 5 H 1.101814 2.151755 3.398011 2.152168 0.000000 6 H 2.152115 3.398028 2.151533 1.101822 2.445406 7 H 3.408608 3.916632 1.098884 2.153022 4.283805 8 H 2.153163 1.098873 3.916753 3.408715 2.476576 9 C 3.047084 2.898588 2.119560 2.711505 3.898482 10 H 3.876579 3.567655 2.391499 3.400540 4.833532 11 H 3.334920 3.577449 2.401398 2.765247 3.998129 12 C 2.710703 2.119188 2.899209 3.046506 3.436259 13 H 2.764230 2.402795 3.576500 3.332827 3.145419 14 H 2.167793 1.100773 2.670880 2.761367 3.112048 15 H 2.761801 2.671734 1.100759 2.167721 3.848002 16 H 3.399910 2.390756 3.570473 3.877262 4.157685 6 7 8 9 10 6 H 0.000000 7 H 2.476324 0.000000 8 H 4.283888 4.996526 0.000000 9 C 3.437263 2.576632 3.680952 0.000000 10 H 4.159292 2.603560 4.377687 1.100151 0.000000 11 H 3.146730 2.546539 4.348726 1.099625 1.858294 12 C 3.897235 3.680973 2.576749 1.382993 2.154752 13 H 3.994596 4.346561 2.549809 2.154912 3.101246 14 H 3.847661 3.727315 1.852485 2.915468 3.247159 15 H 3.111807 1.852316 3.728215 2.369085 2.315547 16 H 4.833473 4.380296 2.601720 2.154874 2.482096 11 12 13 14 15 11 H 0.000000 12 C 2.155004 0.000000 13 H 2.483492 1.099640 0.000000 14 H 3.801197 2.368624 3.042806 0.000000 15 H 3.041494 2.918241 3.803053 2.094425 0.000000 16 H 3.101182 1.100303 1.858298 2.316296 3.252700 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 -1.254385 0.699868 -0.286526 2 6 0 -0.382541 1.414333 0.512882 3 6 0 -0.385150 -1.414220 0.511921 4 6 0 -1.255480 -0.697736 -0.287014 5 1 0 -1.841833 1.224543 -1.056989 6 1 0 -1.843370 -1.220861 -1.058207 7 1 0 -0.274208 -2.498175 0.369513 8 1 0 -0.270491 2.498350 0.371902 9 6 0 1.455784 -0.692419 -0.251297 10 1 0 1.999992 -1.241104 0.531719 11 1 0 1.300519 -1.243856 -1.189904 12 6 0 1.456095 0.690573 -0.252983 13 1 0 1.300609 1.239634 -1.192964 14 1 0 -0.087997 1.046252 1.507599 15 1 0 -0.091034 -1.048171 1.507498 16 1 0 2.001875 1.240988 0.527936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759423 3.8585301 2.4542451 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 142.1992645459 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=883512. SCF Done: E(RAM1) = 0.111654858701 A.U. after 10 cycles Convg = 0.9020D-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 0.000053988 0.000067066 -0.000032608 2 6 -0.000096773 0.000022035 -0.000002883 3 6 0.000058032 0.000109812 -0.000065479 4 6 -0.000019402 -0.000161828 0.000028625 5 1 -0.000005688 -0.000006315 -0.000002159 6 1 -0.000020967 -0.000006387 -0.000002443 7 1 -0.000019271 0.000000531 0.000007282 8 1 -0.000008094 -0.000000290 0.000019899 9 6 0.000034524 -0.000171667 0.000011002 10 1 -0.000002187 0.000052935 -0.000003298 11 1 0.000018877 -0.000017047 0.000012464 12 6 0.000049268 0.000148886 0.000052528 13 1 -0.000008256 0.000013768 -0.000025355 14 1 -0.000001128 -0.000010694 -0.000009276 15 1 0.000020055 -0.000018914 0.000012755 16 1 -0.000052979 -0.000021891 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171667 RMS 0.000052826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000126406 RMS 0.000025178 Search for a saddle point. Step number 46 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 30 31 33 34 35 36 37 38 39 41 43 44 45 46 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 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09747 -0.00078 0.00837 0.00965 0.01248 Eigenvalues --- 0.01407 0.01599 0.01862 0.02070 0.02305 Eigenvalues --- 0.02638 0.02681 0.03186 0.03264 0.04281 Eigenvalues --- 0.04955 0.05145 0.05464 0.05651 0.06291 Eigenvalues --- 0.06537 0.07065 0.07535 0.08806 0.09233 Eigenvalues --- 0.10192 0.12064 0.13711 0.31100 0.31487 Eigenvalues --- 0.32783 0.34039 0.34354 0.36606 0.38140 Eigenvalues --- 0.39289 0.40104 0.40446 0.41716 0.48699 Eigenvalues --- 0.51675 0.65940 Eigenvectors required to have negative eigenvalues: R5 R10 R17 R14 D42 1 -0.54635 -0.44375 0.20586 -0.19785 0.19615 D38 D37 R7 R11 R1 1 -0.18055 -0.17668 -0.15867 -0.15281 0.15076 RFO step: Lambda0=4.051035163D-08 Lambda=-7.79479987D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06801169 RMS(Int)= 0.00550012 Iteration 2 RMS(Cart)= 0.00505742 RMS(Int)= 0.00170352 Iteration 3 RMS(Cart)= 0.00003090 RMS(Int)= 0.00170327 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00170327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61140 -0.00009 0.00000 -0.00191 -0.00061 2.61079 R2 2.64109 -0.00010 0.00000 -0.00765 -0.00653 2.63456 R3 2.08213 0.00001 0.00000 0.00149 0.00149 2.08361 R4 2.07657 0.00000 0.00000 0.00064 0.00064 2.07721 R5 4.00469 0.00004 0.00000 -0.03882 -0.04122 3.96347 R6 2.08016 0.00000 0.00000 0.00009 0.00009 2.08025 R7 4.51787 -0.00001 0.00000 -0.09064 -0.08791 4.42996 R8 2.61105 0.00010 0.00000 0.01106 0.01093 2.62198 R9 2.07659 0.00000 0.00000 -0.00092 0.00106 2.07765 R10 4.00539 0.00002 0.00000 0.01637 0.01386 4.01925 R11 4.51928 0.00000 0.00000 0.04435 0.04396 4.56324 R12 2.08013 0.00001 0.00000 -0.00037 -0.00037 2.07976 R13 2.08214 0.00002 0.00000 0.00265 0.00265 2.08480 R14 4.86913 0.00002 0.00000 0.02541 0.02537 4.89450 R15 2.07898 0.00004 0.00000 0.00554 0.00650 2.08548 R16 2.07799 -0.00001 0.00000 0.00194 0.00194 2.07993 R17 2.61348 -0.00013 0.00000 -0.00575 -0.00682 2.60666 R18 2.07802 -0.00002 0.00000 0.00035 0.00035 2.07837 R19 2.07927 -0.00004 0.00000 -0.00720 -0.00709 2.07218 A1 2.11498 0.00001 0.00000 -0.00401 -0.00459 2.11038 A2 2.08828 0.00000 0.00000 0.00081 0.00090 2.08918 A3 2.06636 -0.00001 0.00000 0.00257 0.00285 2.06921 A4 2.09456 -0.00002 0.00000 -0.00405 -0.00390 2.09067 A5 1.73325 0.00002 0.00000 -0.00180 -0.00120 1.73205 A6 2.11611 0.00001 0.00000 -0.00217 -0.00205 2.11406 A7 2.20855 0.00001 0.00000 0.01493 0.00968 2.21823 A8 1.77427 -0.00001 0.00000 -0.01020 -0.00972 1.76455 A9 2.00260 0.00001 0.00000 0.00320 0.00310 2.00571 A10 1.54143 -0.00001 0.00000 -0.06659 -0.06545 1.47597 A11 1.55102 -0.00001 0.00000 0.02059 0.01885 1.56986 A12 1.26945 0.00000 0.00000 0.06769 0.06938 1.33883 A13 2.09458 -0.00002 0.00000 -0.01486 -0.01474 2.07985 A14 1.73381 0.00000 0.00000 0.02751 0.02690 1.76071 A15 2.20865 0.00001 0.00000 0.01676 0.01265 2.22130 A16 2.11628 0.00000 0.00000 -0.00389 -0.00372 2.11256 A17 1.54258 0.00000 0.00000 0.05623 0.05719 1.59977 A18 2.00232 0.00002 0.00000 0.02167 0.02190 2.02423 A19 1.55116 -0.00001 0.00000 -0.04233 -0.04334 1.50781 A20 1.26815 -0.00001 0.00000 -0.07802 -0.07733 1.19083 A21 2.11514 -0.00001 0.00000 0.00283 0.00086 2.11599 A22 2.06627 0.00000 0.00000 -0.00348 -0.00288 2.06339 A23 2.08817 0.00001 0.00000 0.00209 0.00327 2.09145 A24 1.58474 0.00002 0.00000 -0.01159 -0.01115 1.57359 A25 1.91897 0.00000 0.00000 0.00971 0.00674 1.92571 A26 1.38077 -0.00002 0.00000 0.06070 0.06151 1.44228 A27 1.32782 0.00002 0.00000 -0.05331 -0.05093 1.27689 A28 2.34797 -0.00001 0.00000 -0.00038 -0.00891 2.33905 A29 2.01225 -0.00002 0.00000 -0.00873 -0.00988 2.00237 A30 2.09381 0.00004 0.00000 0.01775 0.01913 2.11294 A31 2.09494 -0.00002 0.00000 -0.01527 -0.01506 2.07987 A32 1.91866 0.00001 0.00000 -0.00790 -0.01403 1.90463 A33 1.58651 -0.00001 0.00000 0.02284 0.02517 1.61169 A34 2.09476 -0.00001 0.00000 -0.01665 -0.01615 2.07862 A35 2.09380 0.00003 0.00000 0.02324 0.02385 2.11766 A36 2.01202 -0.00001 0.00000 -0.00072 -0.00116 2.01086 D1 2.95199 -0.00001 0.00000 -0.00297 -0.00429 2.94770 D2 1.04368 -0.00001 0.00000 0.01215 0.00972 1.05341 D3 -0.60318 -0.00002 0.00000 -0.01075 -0.01149 -0.61467 D4 0.98511 0.00000 0.00000 0.09098 0.09124 1.07635 D5 -0.01052 -0.00001 0.00000 0.00085 0.00082 -0.00969 D6 -1.91882 -0.00001 0.00000 0.01597 0.01484 -1.90398 D7 2.71750 -0.00001 0.00000 -0.00693 -0.00638 2.71112 D8 -1.97739 0.00001 0.00000 0.09480 0.09635 -1.88104 D9 0.00024 0.00000 0.00000 0.01692 0.01821 0.01845 D10 -2.96416 0.00000 0.00000 0.00742 0.00965 -2.95450 D11 2.96494 -0.00001 0.00000 0.01298 0.01297 2.97791 D12 0.00054 -0.00001 0.00000 0.00348 0.00441 0.00495 D13 -0.90699 0.00000 0.00000 -0.12983 -0.12948 -1.03647 D14 1.23183 -0.00001 0.00000 -0.13994 -0.13971 1.09212 D15 -3.06172 0.00001 0.00000 -0.12144 -0.12171 3.09976 D16 -0.92290 0.00000 0.00000 -0.13156 -0.13194 -1.05484 D17 1.21355 0.00001 0.00000 -0.12846 -0.12818 1.08537 D18 -2.93082 0.00000 0.00000 -0.13858 -0.13841 -3.06923 D19 -2.95104 0.00001 0.00000 0.01398 0.01621 -2.93483 D20 0.01117 0.00001 0.00000 0.02304 0.02429 0.03546 D21 -1.04298 0.00001 0.00000 0.03486 0.03720 -1.00578 D22 1.91923 0.00001 0.00000 0.04391 0.04528 1.96451 D23 -0.98225 0.00000 0.00000 0.10181 0.10345 -0.87880 D24 1.97996 0.00000 0.00000 0.11086 0.11152 2.09148 D25 0.60443 -0.00001 0.00000 0.00080 0.00148 0.60591 D26 -2.71655 -0.00001 0.00000 0.00986 0.00956 -2.70699 D27 -1.23543 0.00000 0.00000 -0.12541 -0.12601 -1.36145 D28 0.90286 -0.00001 0.00000 -0.14477 -0.14572 0.75714 D29 2.92697 0.00001 0.00000 -0.11594 -0.11588 2.81109 D30 -1.21792 -0.00001 0.00000 -0.13530 -0.13559 -1.35351 D31 0.00242 -0.00002 0.00000 0.15657 0.15707 0.15949 D32 -1.79926 0.00000 0.00000 0.14157 0.14299 -1.65627 D33 1.78763 -0.00002 0.00000 0.12679 0.12628 1.91391 D34 0.05158 0.00000 0.00000 0.24316 0.24168 0.29326 D35 -1.75011 0.00001 0.00000 0.22816 0.22760 -1.52250 D36 1.83679 0.00000 0.00000 0.21338 0.21089 2.04768 D37 -1.78362 -0.00001 0.00000 0.12264 0.12277 -1.66085 D38 2.69788 0.00001 0.00000 0.10764 0.10869 2.80658 D39 0.00159 -0.00001 0.00000 0.09286 0.09198 0.09357 D40 1.80216 -0.00001 0.00000 0.14078 0.13997 1.94213 D41 0.00048 0.00001 0.00000 0.12578 0.12589 0.12637 D42 -2.69581 0.00000 0.00000 0.11101 0.10918 -2.58663 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.275031 0.001800 NO RMS Displacement 0.070350 0.001200 NO Predicted change in Energy=-1.984058D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.187079 0.992650 -0.443740 2 6 0 1.546935 0.807371 -0.602480 3 6 0 0.449879 3.401970 -0.409620 4 6 0 -0.353797 2.273222 -0.337739 5 1 0 -0.460376 0.127285 -0.225401 6 1 0 -1.409986 2.369980 -0.034075 7 1 0 0.029042 4.378123 -0.128910 8 1 0 1.976357 -0.199412 -0.501205 9 6 0 1.808550 3.029610 1.183819 10 1 0 2.473399 3.837967 0.833902 11 1 0 1.045445 3.343918 1.912049 12 6 0 2.218870 1.712786 1.166054 13 1 0 1.692165 0.979959 1.794669 14 1 0 2.152311 1.512638 -1.192335 15 1 0 1.333851 3.428452 -1.064699 16 1 0 3.243306 1.438456 0.887318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381570 0.000000 3 C 2.423851 2.823592 0.000000 4 C 1.394148 2.414868 1.387492 0.000000 5 H 1.102599 2.152674 3.403830 2.151516 0.000000 6 H 2.148367 3.392376 2.159892 1.103227 2.442958 7 H 3.403751 3.908776 1.099443 2.149601 4.280007 8 H 2.150774 1.099214 3.912605 3.401508 2.473958 9 C 3.070395 2.863154 2.126897 2.750093 3.944290 10 H 3.867229 3.479373 2.414761 3.437180 4.847506 11 H 3.437295 3.606718 2.397544 2.857589 4.145228 12 C 2.690392 2.097376 2.909540 3.032177 3.410033 13 H 2.697391 2.407738 3.502614 3.225779 3.072648 14 H 2.166315 1.100823 2.660920 2.754887 3.111318 15 H 2.762935 2.670040 1.100562 2.170526 3.849854 16 H 3.363180 2.344235 3.652488 3.890598 4.083451 6 7 8 9 10 6 H 0.000000 7 H 2.472334 0.000000 8 H 4.276366 4.988433 0.000000 9 C 3.503906 2.590056 3.646101 0.000000 10 H 4.241350 2.682098 4.281354 1.103588 0.000000 11 H 3.281021 2.503631 4.386978 1.100654 1.856216 12 C 3.878249 3.684603 2.548542 1.379386 2.165988 13 H 3.860027 4.244249 2.596675 2.141905 3.114741 14 H 3.842729 3.721579 1.854652 2.839980 3.100950 15 H 3.116278 1.865503 3.727162 2.332434 2.251879 16 H 4.834235 4.472790 2.493144 2.162917 2.520569 11 12 13 14 15 11 H 0.000000 12 C 2.143368 0.000000 13 H 2.453635 1.099824 0.000000 14 H 3.770404 2.367803 3.068823 0.000000 15 H 2.991881 2.950090 3.781467 2.087226 0.000000 16 H 3.084064 1.096549 1.854601 2.349623 3.378828 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 -1.242150 0.737376 -0.257929 2 6 0 -0.326657 1.398576 0.537949 3 6 0 -0.423430 -1.422681 0.476172 4 6 0 -1.283171 -0.655623 -0.296876 5 1 0 -1.830552 1.302944 -0.999308 6 1 0 -1.900915 -1.137877 -1.073364 7 1 0 -0.344987 -2.501639 0.280030 8 1 0 -0.183735 2.482188 0.421201 9 6 0 1.464537 -0.710867 -0.196576 10 1 0 1.975763 -1.207814 0.645800 11 1 0 1.374686 -1.323432 -1.106592 12 6 0 1.446789 0.663964 -0.307165 13 1 0 1.223435 1.119165 -1.283134 14 1 0 -0.026602 0.993970 1.516761 15 1 0 -0.113168 -1.091113 1.478687 16 1 0 2.010565 1.299137 0.386471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4055156 3.8528730 2.4544611 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 142.2730180012 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=883512. SCF Done: E(RAM1) = 0.112371343106 A.U. after 14 cycles Convg = 0.4905D-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 -0.002537072 -0.000522289 0.000600246 2 6 0.003218363 -0.001395092 0.000507495 3 6 -0.001922788 -0.004989828 0.002818313 4 6 0.000930721 0.004978339 0.000007579 5 1 0.000287023 0.000351052 -0.000183116 6 1 0.001090648 0.000653805 -0.000187586 7 1 0.001520331 0.000008169 -0.000950996 8 1 0.000088969 -0.000207988 -0.000712357 9 6 -0.002801971 0.007882176 0.001166892 10 1 -0.000368123 -0.002823934 0.001127513 11 1 -0.000955797 0.000543800 -0.001114215 12 6 -0.001272685 -0.005530613 -0.002794330 13 1 0.001060257 -0.000663742 0.001717420 14 1 0.000259605 -0.000236381 -0.000327087 15 1 -0.001389683 0.001147739 -0.001338315 16 1 0.002792202 0.000804785 -0.000337456 ------------------------------------------------------------------- Cartesian Forces: Max 0.007882176 RMS 0.002184305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005760035 RMS 0.001110679 Search for a saddle point. Step number 47 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 24 25 28 29 37 38 42 43 46 47 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 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09296 0.00145 0.00501 0.00950 0.01095 Eigenvalues --- 0.01455 0.01581 0.01868 0.01984 0.02288 Eigenvalues --- 0.02615 0.02724 0.03153 0.03700 0.04322 Eigenvalues --- 0.04884 0.05133 0.05460 0.05633 0.06314 Eigenvalues --- 0.06550 0.07033 0.07647 0.08899 0.09231 Eigenvalues --- 0.10205 0.12063 0.13828 0.31154 0.31499 Eigenvalues --- 0.32807 0.34131 0.34355 0.36646 0.38142 Eigenvalues --- 0.39329 0.40111 0.40454 0.41767 0.48977 Eigenvalues --- 0.51983 0.66035 Eigenvectors required to have negative eigenvalues: R5 R10 D42 R17 D38 1 -0.56488 -0.42062 0.20138 0.19892 -0.18645 R7 D37 R14 D33 R1 1 -0.17270 -0.16907 -0.16353 0.15263 0.14781 RFO step: Lambda0=7.735061536D-05 Lambda=-1.14272215D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04121120 RMS(Int)= 0.00141254 Iteration 2 RMS(Cart)= 0.00133306 RMS(Int)= 0.00060743 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00060743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61079 0.00355 0.00000 0.00095 0.00142 2.61221 R2 2.63456 0.00250 0.00000 0.00582 0.00616 2.64071 R3 2.08361 -0.00048 0.00000 -0.00163 -0.00163 2.08198 R4 2.07721 0.00016 0.00000 -0.00049 -0.00049 2.07672 R5 3.96347 -0.00116 0.00000 0.03007 0.02917 3.99264 R6 2.08025 0.00017 0.00000 0.00022 0.00022 2.08047 R7 4.42996 0.00098 0.00000 0.06219 0.06321 4.49317 R8 2.62198 -0.00450 0.00000 -0.01140 -0.01152 2.61046 R9 2.07765 -0.00024 0.00000 -0.00255 -0.00188 2.07576 R10 4.01925 -0.00060 0.00000 0.00367 0.00286 4.02212 R11 4.56324 0.00017 0.00000 -0.01322 -0.01340 4.54984 R12 2.07976 -0.00029 0.00000 0.00022 0.00022 2.07998 R13 2.08480 -0.00104 0.00000 -0.00224 -0.00224 2.08256 R14 4.89450 -0.00088 0.00000 -0.01011 -0.01010 4.88440 R15 2.08548 -0.00245 0.00000 -0.00729 -0.00702 2.07846 R16 2.07993 0.00008 0.00000 -0.00206 -0.00206 2.07787 R17 2.60666 0.00576 0.00000 0.00781 0.00748 2.61414 R18 2.07837 0.00092 0.00000 -0.00006 -0.00006 2.07831 R19 2.07218 0.00226 0.00000 0.00623 0.00630 2.07848 A1 2.11038 0.00015 0.00000 0.00429 0.00414 2.11452 A2 2.08918 -0.00013 0.00000 -0.00121 -0.00123 2.08795 A3 2.06921 0.00001 0.00000 -0.00243 -0.00234 2.06687 A4 2.09067 0.00081 0.00000 0.00480 0.00481 2.09547 A5 1.73205 -0.00118 0.00000 -0.00410 -0.00388 1.72817 A6 2.11406 -0.00043 0.00000 0.00023 0.00032 2.11438 A7 2.21823 -0.00067 0.00000 -0.00773 -0.00981 2.20841 A8 1.76455 0.00031 0.00000 0.00856 0.00874 1.77329 A9 2.00571 -0.00039 0.00000 -0.00321 -0.00324 2.00246 A10 1.47597 0.00042 0.00000 0.04180 0.04221 1.51819 A11 1.56986 0.00092 0.00000 -0.00938 -0.01002 1.55984 A12 1.33883 0.00009 0.00000 -0.04193 -0.04129 1.29754 A13 2.07985 0.00094 0.00000 0.01405 0.01391 2.09376 A14 1.76071 0.00001 0.00000 -0.01955 -0.01972 1.74099 A15 2.22130 -0.00070 0.00000 -0.01254 -0.01359 2.20771 A16 2.11256 0.00010 0.00000 0.00525 0.00529 2.11785 A17 1.59977 0.00008 0.00000 -0.03237 -0.03196 1.56781 A18 2.02423 -0.00147 0.00000 -0.02178 -0.02150 2.00273 A19 1.50781 0.00106 0.00000 0.03260 0.03239 1.54020 A20 1.19083 0.00099 0.00000 0.04707 0.04714 1.23797 A21 2.11599 0.00059 0.00000 0.00327 0.00253 2.11852 A22 2.06339 0.00049 0.00000 0.00151 0.00173 2.06511 A23 2.09145 -0.00105 0.00000 -0.00546 -0.00499 2.08645 A24 1.57359 -0.00097 0.00000 -0.00600 -0.00582 1.56777 A25 1.92571 0.00003 0.00000 -0.00187 -0.00289 1.92282 A26 1.44228 0.00086 0.00000 -0.03123 -0.03095 1.41134 A27 1.27689 -0.00068 0.00000 0.01616 0.01699 1.29388 A28 2.33905 0.00027 0.00000 0.01030 0.00732 2.34638 A29 2.00237 0.00071 0.00000 0.01142 0.01097 2.01334 A30 2.11294 -0.00177 0.00000 -0.02097 -0.02039 2.09255 A31 2.07987 0.00109 0.00000 0.01712 0.01705 2.09692 A32 1.90463 -0.00048 0.00000 0.01140 0.00944 1.91407 A33 1.61169 0.00071 0.00000 -0.01178 -0.01114 1.60055 A34 2.07862 0.00014 0.00000 0.01277 0.01297 2.09159 A35 2.11766 -0.00104 0.00000 -0.02230 -0.02213 2.09553 A36 2.01086 0.00065 0.00000 0.00220 0.00195 2.01281 D1 2.94770 0.00047 0.00000 0.00813 0.00763 2.95533 D2 1.05341 0.00059 0.00000 -0.00126 -0.00213 1.05128 D3 -0.61467 0.00033 0.00000 0.01240 0.01212 -0.60255 D4 1.07635 -0.00038 0.00000 -0.05302 -0.05279 1.02356 D5 -0.00969 0.00030 0.00000 0.00426 0.00425 -0.00544 D6 -1.90398 0.00041 0.00000 -0.00513 -0.00551 -1.90949 D7 2.71112 0.00015 0.00000 0.00852 0.00874 2.71987 D8 -1.88104 -0.00055 0.00000 -0.05689 -0.05617 -1.93721 D9 0.01845 0.00012 0.00000 -0.01077 -0.01013 0.00833 D10 -2.95450 0.00005 0.00000 -0.00565 -0.00472 -2.95922 D11 2.97791 0.00027 0.00000 -0.00682 -0.00668 2.97123 D12 0.00495 0.00021 0.00000 -0.00170 -0.00128 0.00367 D13 -1.03647 0.00066 0.00000 0.07296 0.07298 -0.96349 D14 1.09212 0.00100 0.00000 0.08480 0.08476 1.17687 D15 3.09976 0.00010 0.00000 0.06647 0.06635 -3.11708 D16 -1.05484 0.00044 0.00000 0.07830 0.07812 -0.97672 D17 1.08537 0.00028 0.00000 0.07100 0.07109 1.15647 D18 -3.06923 0.00061 0.00000 0.08284 0.08287 -2.98636 D19 -2.93483 -0.00076 0.00000 -0.00841 -0.00760 -2.94243 D20 0.03546 -0.00054 0.00000 -0.01293 -0.01242 0.02303 D21 -1.00578 -0.00050 0.00000 -0.02435 -0.02369 -1.02947 D22 1.96451 -0.00028 0.00000 -0.02887 -0.02851 1.93599 D23 -0.87880 -0.00026 0.00000 -0.05777 -0.05699 -0.93579 D24 2.09148 -0.00004 0.00000 -0.06229 -0.06181 2.02967 D25 0.60591 0.00079 0.00000 0.00356 0.00380 0.60971 D26 -2.70699 0.00101 0.00000 -0.00096 -0.00102 -2.70801 D27 -1.36145 -0.00012 0.00000 0.06814 0.06781 -1.29364 D28 0.75714 0.00065 0.00000 0.08377 0.08320 0.84034 D29 2.81109 -0.00043 0.00000 0.05753 0.05754 2.86863 D30 -1.35351 0.00034 0.00000 0.07317 0.07294 -1.28057 D31 0.15949 0.00055 0.00000 -0.08860 -0.08834 0.07115 D32 -1.65627 -0.00009 0.00000 -0.08778 -0.08723 -1.74350 D33 1.91391 0.00041 0.00000 -0.06889 -0.06904 1.84487 D34 0.29326 -0.00033 0.00000 -0.13736 -0.13797 0.15529 D35 -1.52250 -0.00097 0.00000 -0.13653 -0.13686 -1.65936 D36 2.04768 -0.00047 0.00000 -0.11765 -0.11867 1.92901 D37 -1.66085 0.00017 0.00000 -0.06691 -0.06691 -1.72775 D38 2.80658 -0.00047 0.00000 -0.06609 -0.06579 2.74078 D39 0.09357 0.00003 0.00000 -0.04720 -0.04761 0.04597 D40 1.94213 -0.00010 0.00000 -0.08877 -0.08904 1.85309 D41 0.12637 -0.00074 0.00000 -0.08794 -0.08793 0.03844 D42 -2.58663 -0.00024 0.00000 -0.06906 -0.06974 -2.65637 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001111 0.000300 NO Maximum Displacement 0.162197 0.001800 NO RMS Displacement 0.041093 0.001200 NO Predicted change in Energy=-6.419608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178489 0.996897 -0.432420 2 6 0 1.533901 0.785712 -0.602913 3 6 0 0.466731 3.402792 -0.424987 4 6 0 -0.345847 2.288899 -0.340001 5 1 0 -0.480048 0.145614 -0.196892 6 1 0 -1.397364 2.405585 -0.031469 7 1 0 0.069053 4.393114 -0.164798 8 1 0 1.950874 -0.225695 -0.498563 9 6 0 1.773747 3.021218 1.210938 10 1 0 2.426781 3.849780 0.899885 11 1 0 0.970640 3.292099 1.911426 12 6 0 2.238402 1.719379 1.156611 13 1 0 1.777996 0.947135 1.790021 14 1 0 2.147150 1.477323 -1.200964 15 1 0 1.349266 3.418865 -1.082534 16 1 0 3.273256 1.516258 0.844266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382320 0.000000 3 C 2.423111 2.831892 0.000000 4 C 1.397405 2.421187 1.381398 0.000000 5 H 1.101738 2.151876 3.399651 2.152246 0.000000 6 H 2.151389 3.397477 2.150379 1.102042 2.444648 7 H 3.408503 3.918045 1.098447 2.151873 4.282966 8 H 2.154171 1.098954 3.920970 3.409289 2.477550 9 C 3.056689 2.888782 2.128412 2.726606 3.915440 10 H 3.868953 3.527626 2.407671 3.414840 4.834606 11 H 3.374769 3.594598 2.392698 2.794364 4.055843 12 C 2.700044 2.112813 2.911039 3.040155 3.420333 13 H 2.738638 2.410762 3.557516 3.293635 3.112719 14 H 2.167278 1.100938 2.670839 2.759519 3.111877 15 H 2.767543 2.682838 1.100680 2.168314 3.852911 16 H 3.387808 2.377684 3.612007 3.885533 4.129160 6 7 8 9 10 6 H 0.000000 7 H 2.473546 0.000000 8 H 4.283983 4.998604 0.000000 9 C 3.461000 2.584711 3.673718 0.000000 10 H 4.192518 2.643416 4.334932 1.099874 0.000000 11 H 3.188761 2.517102 4.375360 1.099564 1.858647 12 C 3.886027 3.687961 2.570133 1.383343 2.154066 13 H 3.940535 4.314693 2.577409 2.153410 3.104611 14 H 3.846163 3.727461 1.852609 2.887959 3.181243 15 H 3.110539 1.852120 3.739755 2.366077 2.297110 16 H 4.834512 4.422831 2.566376 2.155894 2.482929 11 12 13 14 15 11 H 0.000000 12 C 2.156481 0.000000 13 H 2.483025 1.099792 0.000000 14 H 3.790060 2.371725 3.059962 0.000000 15 H 3.020468 2.948319 3.813769 2.102434 0.000000 16 H 3.097495 1.099882 1.858536 2.335080 3.321778 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 -1.235646 0.735460 -0.277022 2 6 0 -0.339035 1.416099 0.525242 3 6 0 -0.428416 -1.414238 0.496700 4 6 0 -1.275147 -0.661289 -0.293475 5 1 0 -1.811642 1.285364 -1.038377 6 1 0 -1.878643 -1.158158 -1.070270 7 1 0 -0.344292 -2.497255 0.333658 8 1 0 -0.199370 2.498819 0.399107 9 6 0 1.449955 -0.723463 -0.227654 10 1 0 1.971892 -1.248502 0.585758 11 1 0 1.305687 -1.306937 -1.148407 12 6 0 1.463315 0.658965 -0.276171 13 1 0 1.293042 1.174630 -1.232538 14 1 0 -0.049317 1.026306 1.513265 15 1 0 -0.128367 -1.074598 1.499750 16 1 0 2.030853 1.231134 0.472337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3740811 3.8553216 2.4509710 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 142.1740533783 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=883512. SCF Done: E(RAM1) = 0.111737643940 A.U. after 14 cycles Convg = 0.1867D-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 0.000509275 -0.000052257 -0.000116940 2 6 -0.000535229 -0.000026948 -0.000208396 3 6 0.000510870 -0.000428721 -0.000280178 4 6 -0.000234683 0.000336409 0.000090064 5 1 -0.000052721 -0.000004731 0.000000855 6 1 0.000027817 -0.000053536 0.000135503 7 1 -0.000040525 0.000274953 -0.000004329 8 1 -0.000134890 -0.000008855 0.000015712 9 6 -0.000139309 -0.000856218 0.000235663 10 1 -0.000043725 0.000154635 0.000137324 11 1 -0.000064671 -0.000149748 -0.000140323 12 6 -0.000363932 0.001051175 0.000137285 13 1 0.000288093 -0.000038659 0.000102332 14 1 0.000078644 -0.000001182 0.000158528 15 1 -0.000020118 -0.000185356 0.000000523 16 1 0.000215105 -0.000010961 -0.000263624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051175 RMS 0.000283536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000814304 RMS 0.000121377 Search for a saddle point. Step number 48 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 24 29 30 33 34 36 37 38 41 42 43 44 45 46 47 48 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 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09532 0.00140 0.00686 0.00993 0.01085 Eigenvalues --- 0.01461 0.01589 0.01877 0.02043 0.02291 Eigenvalues --- 0.02572 0.02735 0.03169 0.03664 0.04328 Eigenvalues --- 0.04922 0.05151 0.05449 0.05642 0.06323 Eigenvalues --- 0.06595 0.07034 0.07700 0.08962 0.09278 Eigenvalues --- 0.10216 0.11934 0.13819 0.31155 0.31501 Eigenvalues --- 0.32840 0.34131 0.34375 0.36672 0.38147 Eigenvalues --- 0.39358 0.40110 0.40462 0.41764 0.49354 Eigenvalues --- 0.51949 0.66211 Eigenvectors required to have negative eigenvalues: R5 R10 D42 R17 D38 1 -0.56481 -0.42312 0.20163 0.20084 -0.18489 R7 R14 D37 R1 D33 1 -0.17578 -0.16823 -0.16764 0.15021 0.14801 RFO step: Lambda0=1.301855592D-06 Lambda=-1.68058186D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03012660 RMS(Int)= 0.00072944 Iteration 2 RMS(Cart)= 0.00071155 RMS(Int)= 0.00030213 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00030213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61221 -0.00041 0.00000 -0.00133 -0.00113 2.61108 R2 2.64071 -0.00003 0.00000 0.00009 0.00028 2.64099 R3 2.08198 0.00004 0.00000 0.00067 0.00067 2.08265 R4 2.07672 -0.00004 0.00000 -0.00016 -0.00016 2.07656 R5 3.99264 0.00009 0.00000 0.01077 0.01044 4.00308 R6 2.08047 -0.00004 0.00000 -0.00059 -0.00059 2.07988 R7 4.49317 0.00011 0.00000 0.02231 0.02269 4.51586 R8 2.61046 -0.00018 0.00000 0.00116 0.00115 2.61161 R9 2.07576 0.00024 0.00000 0.00144 0.00176 2.07752 R10 4.02212 -0.00006 0.00000 -0.02397 -0.02448 3.99763 R11 4.54984 -0.00005 0.00000 -0.03435 -0.03433 4.51551 R12 2.07998 -0.00002 0.00000 0.00019 0.00019 2.08018 R13 2.08256 0.00001 0.00000 -0.00045 -0.00045 2.08211 R14 4.88440 0.00004 0.00000 -0.02078 -0.02080 4.86360 R15 2.07846 0.00007 0.00000 0.00115 0.00140 2.07986 R16 2.07787 -0.00008 0.00000 0.00016 0.00016 2.07803 R17 2.61414 -0.00081 0.00000 -0.00215 -0.00234 2.61180 R18 2.07831 -0.00003 0.00000 -0.00035 -0.00035 2.07795 R19 2.07848 0.00021 0.00000 0.00103 0.00103 2.07950 A1 2.11452 -0.00001 0.00000 0.00102 0.00091 2.11543 A2 2.08795 0.00005 0.00000 0.00140 0.00144 2.08939 A3 2.06687 -0.00003 0.00000 -0.00180 -0.00177 2.06510 A4 2.09547 -0.00007 0.00000 -0.00193 -0.00193 2.09355 A5 1.72817 0.00002 0.00000 0.00489 0.00502 1.73319 A6 2.11438 0.00006 0.00000 0.00318 0.00322 2.11760 A7 2.20841 0.00006 0.00000 0.00115 0.00049 2.20891 A8 1.77329 0.00003 0.00000 0.00101 0.00109 1.77437 A9 2.00246 0.00003 0.00000 0.00028 0.00026 2.00272 A10 1.51819 0.00003 0.00000 0.02248 0.02266 1.54084 A11 1.55984 -0.00008 0.00000 -0.00995 -0.01023 1.54961 A12 1.29754 -0.00011 0.00000 -0.02933 -0.02911 1.26844 A13 2.09376 -0.00006 0.00000 -0.00044 -0.00042 2.09333 A14 1.74099 0.00003 0.00000 -0.00550 -0.00552 1.73547 A15 2.20771 0.00007 0.00000 0.00447 0.00347 2.21118 A16 2.11785 0.00000 0.00000 -0.00310 -0.00312 2.11473 A17 1.56781 -0.00008 0.00000 -0.02660 -0.02638 1.54143 A18 2.00273 0.00006 0.00000 0.00118 0.00124 2.00397 A19 1.54020 0.00000 0.00000 0.01200 0.01165 1.55186 A20 1.23797 0.00005 0.00000 0.03217 0.03249 1.27046 A21 2.11852 -0.00018 0.00000 -0.00552 -0.00584 2.11268 A22 2.06511 0.00005 0.00000 0.00113 0.00124 2.06635 A23 2.08645 0.00013 0.00000 0.00387 0.00404 2.09049 A24 1.56777 0.00000 0.00000 0.01794 0.01799 1.58576 A25 1.92282 0.00000 0.00000 -0.00305 -0.00354 1.91928 A26 1.41134 -0.00007 0.00000 -0.03105 -0.03077 1.38056 A27 1.29388 0.00000 0.00000 0.03461 0.03501 1.32889 A28 2.34638 0.00006 0.00000 0.00395 0.00256 2.34893 A29 2.01334 -0.00003 0.00000 -0.00297 -0.00306 2.01028 A30 2.09255 0.00002 0.00000 0.00379 0.00397 2.09652 A31 2.09692 0.00002 0.00000 -0.00404 -0.00405 2.09288 A32 1.91407 0.00001 0.00000 0.00560 0.00438 1.91846 A33 1.60055 -0.00002 0.00000 -0.01403 -0.01347 1.58708 A34 2.09159 0.00008 0.00000 0.00359 0.00368 2.09527 A35 2.09553 -0.00002 0.00000 -0.00051 -0.00029 2.09524 A36 2.01281 -0.00005 0.00000 -0.00272 -0.00289 2.00992 D1 2.95533 0.00001 0.00000 -0.00520 -0.00540 2.94993 D2 1.05128 -0.00001 0.00000 -0.00898 -0.00935 1.04193 D3 -0.60255 0.00006 0.00000 -0.00086 -0.00099 -0.60354 D4 1.02356 -0.00001 0.00000 -0.03878 -0.03888 0.98469 D5 -0.00544 0.00000 0.00000 -0.00899 -0.00901 -0.01445 D6 -1.90949 -0.00002 0.00000 -0.01278 -0.01296 -1.92245 D7 2.71987 0.00005 0.00000 -0.00466 -0.00460 2.71526 D8 -1.93721 -0.00002 0.00000 -0.04257 -0.04249 -1.97970 D9 0.00833 -0.00001 0.00000 -0.00667 -0.00660 0.00172 D10 -2.95922 -0.00001 0.00000 -0.00364 -0.00339 -2.96261 D11 2.97123 0.00002 0.00000 -0.00260 -0.00272 2.96850 D12 0.00367 0.00001 0.00000 0.00043 0.00050 0.00417 D13 -0.96349 -0.00003 0.00000 0.05543 0.05545 -0.90804 D14 1.17687 0.00004 0.00000 0.05462 0.05465 1.23152 D15 -3.11708 0.00003 0.00000 0.05546 0.05539 -3.06169 D16 -0.97672 0.00011 0.00000 0.05465 0.05459 -0.92213 D17 1.15647 0.00001 0.00000 0.05729 0.05729 1.21376 D18 -2.98636 0.00009 0.00000 0.05648 0.05649 -2.92987 D19 -2.94243 -0.00002 0.00000 -0.01176 -0.01137 -2.95380 D20 0.02303 -0.00002 0.00000 -0.01510 -0.01492 0.00811 D21 -1.02947 -0.00006 0.00000 -0.01551 -0.01493 -1.04441 D22 1.93599 -0.00006 0.00000 -0.01885 -0.01849 1.91751 D23 -0.93579 -0.00014 0.00000 -0.04999 -0.04995 -0.98575 D24 2.02967 -0.00015 0.00000 -0.05333 -0.05351 1.97616 D25 0.60971 -0.00003 0.00000 -0.00531 -0.00518 0.60453 D26 -2.70801 -0.00004 0.00000 -0.00865 -0.00873 -2.71674 D27 -1.29364 0.00014 0.00000 0.06040 0.06023 -1.23341 D28 0.84034 0.00016 0.00000 0.06305 0.06281 0.90316 D29 2.86863 0.00013 0.00000 0.06174 0.06168 2.93031 D30 -1.28057 0.00015 0.00000 0.06440 0.06426 -1.21631 D31 0.07115 -0.00007 0.00000 -0.06754 -0.06736 0.00379 D32 -1.74350 -0.00009 0.00000 -0.05549 -0.05522 -1.79872 D33 1.84487 -0.00012 0.00000 -0.05573 -0.05576 1.78911 D34 0.15529 -0.00011 0.00000 -0.10189 -0.10207 0.05322 D35 -1.65936 -0.00013 0.00000 -0.08985 -0.08993 -1.74929 D36 1.92901 -0.00015 0.00000 -0.09009 -0.09048 1.83853 D37 -1.72775 -0.00006 0.00000 -0.05810 -0.05791 -1.78566 D38 2.74078 -0.00008 0.00000 -0.04606 -0.04577 2.69501 D39 0.04597 -0.00011 0.00000 -0.04629 -0.04632 -0.00035 D40 1.85309 -0.00006 0.00000 -0.04902 -0.04912 1.80398 D41 0.03844 -0.00008 0.00000 -0.03697 -0.03697 0.00147 D42 -2.65637 -0.00010 0.00000 -0.03721 -0.03752 -2.69389 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.111467 0.001800 NO RMS Displacement 0.030091 0.001200 NO Predicted change in Energy=-9.221234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170146 1.000677 -0.426417 2 6 0 1.522370 0.775354 -0.599280 3 6 0 0.486920 3.399634 -0.430705 4 6 0 -0.342762 2.297959 -0.341936 5 1 0 -0.497753 0.157679 -0.185855 6 1 0 -1.392880 2.427179 -0.034481 7 1 0 0.099527 4.399287 -0.187299 8 1 0 1.928785 -0.238978 -0.483203 9 6 0 1.750218 3.016452 1.222294 10 1 0 2.380753 3.875369 0.946538 11 1 0 0.931761 3.242134 1.921165 12 6 0 2.254503 1.732064 1.143145 13 1 0 1.836981 0.936539 1.777139 14 1 0 2.142869 1.453889 -1.204220 15 1 0 1.373605 3.393922 -1.082992 16 1 0 3.287984 1.565813 0.803714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381724 0.000000 3 C 2.419785 2.826202 0.000000 4 C 1.397553 2.421419 1.382005 0.000000 5 H 1.102091 2.152519 3.397029 2.151554 0.000000 6 H 2.152109 3.397971 2.153210 1.101805 2.444340 7 H 3.407743 3.914984 1.099376 2.152931 4.283455 8 H 2.152389 1.098870 3.914233 3.408215 2.476658 9 C 3.046017 2.896993 2.115456 2.709909 3.899851 10 H 3.877582 3.568820 2.389503 3.400871 4.836252 11 H 3.333966 3.575817 2.398745 2.763602 3.999613 12 C 2.709796 2.118339 2.895192 3.044912 3.438000 13 H 2.763713 2.402567 3.572684 3.330949 3.148166 14 H 2.168413 1.100628 2.669534 2.763032 3.112894 15 H 2.758084 2.667023 1.100782 2.167075 3.844491 16 H 3.399046 2.389689 3.568283 3.876967 4.158593 6 7 8 9 10 6 H 0.000000 7 H 2.477871 0.000000 8 H 4.282896 4.994721 0.000000 9 C 3.435955 2.573707 3.679460 0.000000 10 H 4.159323 2.600782 4.379073 1.100616 0.000000 11 H 3.145260 2.545041 4.346628 1.099648 1.857542 12 C 3.895304 3.678054 2.576064 1.382106 2.156003 13 H 3.991989 4.343775 2.549394 2.154395 3.101984 14 H 3.849299 3.726223 1.852430 2.912686 3.247447 15 H 3.112460 1.853725 3.723699 2.366149 2.316275 16 H 4.832702 4.379148 2.600163 2.155060 2.485461 11 12 13 14 15 11 H 0.000000 12 C 2.152968 0.000000 13 H 2.481115 1.099605 0.000000 14 H 3.799030 2.366425 3.041335 0.000000 15 H 3.040267 2.914351 3.799184 2.090500 0.000000 16 H 3.100086 1.100426 1.857135 2.314220 3.250614 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 -1.259532 0.690678 -0.285451 2 6 0 -0.391839 1.411301 0.512655 3 6 0 -0.373077 -1.414839 0.512266 4 6 0 -1.250378 -0.706843 -0.287124 5 1 0 -1.854370 1.210566 -1.053885 6 1 0 -1.834597 -1.233690 -1.058549 7 1 0 -0.255077 -2.498741 0.371348 8 1 0 -0.287673 2.495873 0.369941 9 6 0 1.459174 -0.682506 -0.250425 10 1 0 2.009122 -1.229065 0.530719 11 1 0 1.307940 -1.234499 -1.189391 12 6 0 1.450071 0.699565 -0.254263 13 1 0 1.290439 1.246549 -1.194719 14 1 0 -0.092032 1.046508 1.506850 15 1 0 -0.083052 -1.043973 1.507286 16 1 0 1.992791 1.256334 0.524454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3807387 3.8620681 2.4568695 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 142.2313718193 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=883512. SCF Done: E(RAM1) = 0.111658798136 A.U. after 14 cycles Convg = 0.2968D-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 -0.000966805 0.000218701 -0.000034836 2 6 0.000474926 -0.000041145 0.000482780 3 6 -0.000009847 0.000619433 0.000275713 4 6 0.000187338 -0.000760830 -0.000048741 5 1 0.000235336 0.000025140 0.000025817 6 1 0.000065026 0.000120736 -0.000094223 7 1 0.000216050 -0.000230032 -0.000091140 8 1 0.000042254 -0.000049363 -0.000070362 9 6 -0.000742984 0.001494975 0.000029120 10 1 0.000020608 -0.000308674 0.000019115 11 1 -0.000073231 0.000088858 0.000167965 12 6 0.000780696 -0.001487606 -0.000451880 13 1 -0.000101823 0.000006994 0.000085537 14 1 -0.000054949 -0.000006402 -0.000210766 15 1 -0.000045693 0.000183095 -0.000115118 16 1 -0.000026902 0.000126119 0.000031020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494975 RMS 0.000428305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001410768 RMS 0.000182701 Search for a saddle point. Step number 49 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 30 31 33 34 35 36 37 38 39 41 43 44 45 46 48 49 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09507 0.00149 0.00501 0.00953 0.01146 Eigenvalues --- 0.01463 0.01536 0.01874 0.02094 0.02282 Eigenvalues --- 0.02581 0.02788 0.03190 0.03702 0.04341 Eigenvalues --- 0.04964 0.05137 0.05505 0.05786 0.06342 Eigenvalues --- 0.06681 0.07133 0.07699 0.08964 0.09580 Eigenvalues --- 0.10234 0.11921 0.13960 0.31160 0.31494 Eigenvalues --- 0.32816 0.34232 0.34374 0.36863 0.38161 Eigenvalues --- 0.39369 0.40121 0.40463 0.41858 0.49574 Eigenvalues --- 0.51975 0.66736 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D42 R14 1 -0.54328 -0.43871 0.20197 0.19979 -0.19173 D38 D37 R7 R11 R1 1 -0.18637 -0.17235 -0.17097 -0.14933 0.14896 RFO step: Lambda0=4.992244172D-06 Lambda=-1.33212089D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00206008 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61108 0.00051 0.00000 0.00028 0.00028 2.61136 R2 2.64099 -0.00014 0.00000 -0.00011 -0.00011 2.64089 R3 2.08265 -0.00016 0.00000 -0.00045 -0.00045 2.08220 R4 2.07656 0.00005 0.00000 0.00003 0.00003 2.07659 R5 4.00308 -0.00017 0.00000 0.00121 0.00121 4.00429 R6 2.07988 0.00008 0.00000 0.00027 0.00027 2.08015 R7 4.51586 0.00005 0.00000 0.00183 0.00183 4.51769 R8 2.61161 0.00045 0.00000 -0.00028 -0.00028 2.61133 R9 2.07752 -0.00019 0.00000 -0.00091 -0.00091 2.07661 R10 3.99763 -0.00003 0.00000 0.00746 0.00746 4.00509 R11 4.51551 -0.00001 0.00000 0.00279 0.00279 4.51829 R12 2.08018 0.00003 0.00000 -0.00003 -0.00003 2.08014 R13 2.08211 -0.00007 0.00000 0.00008 0.00008 2.08219 R14 4.86360 -0.00012 0.00000 0.00603 0.00603 4.86963 R15 2.07986 -0.00019 0.00000 -0.00073 -0.00073 2.07913 R16 2.07803 0.00018 0.00000 -0.00005 -0.00005 2.07798 R17 2.61180 0.00141 0.00000 0.00149 0.00149 2.61329 R18 2.07795 0.00008 0.00000 0.00006 0.00006 2.07801 R19 2.07950 -0.00007 0.00000 -0.00036 -0.00036 2.07914 A1 2.11543 -0.00005 0.00000 -0.00035 -0.00036 2.11507 A2 2.08939 -0.00015 0.00000 -0.00112 -0.00111 2.08828 A3 2.06510 0.00019 0.00000 0.00116 0.00116 2.06626 A4 2.09355 0.00006 0.00000 0.00091 0.00091 2.09446 A5 1.73319 0.00003 0.00000 0.00059 0.00059 1.73378 A6 2.11760 -0.00010 0.00000 -0.00156 -0.00156 2.11604 A7 2.20891 0.00000 0.00000 0.00007 0.00006 2.20897 A8 1.77437 -0.00003 0.00000 -0.00061 -0.00061 1.77376 A9 2.00272 -0.00002 0.00000 -0.00008 -0.00008 2.00264 A10 1.54084 0.00002 0.00000 0.00077 0.00077 1.54161 A11 1.54961 0.00012 0.00000 0.00171 0.00171 1.55132 A12 1.26844 0.00009 0.00000 0.00071 0.00071 1.26914 A13 2.09333 0.00009 0.00000 0.00103 0.00103 2.09437 A14 1.73547 -0.00009 0.00000 -0.00160 -0.00160 1.73387 A15 2.21118 -0.00015 0.00000 -0.00221 -0.00221 2.20896 A16 2.11473 0.00000 0.00000 0.00139 0.00138 2.11612 A17 1.54143 0.00009 0.00000 0.00074 0.00074 1.54216 A18 2.00397 -0.00011 0.00000 -0.00131 -0.00132 2.00265 A19 1.55186 0.00011 0.00000 -0.00106 -0.00105 1.55080 A20 1.27046 0.00004 0.00000 -0.00188 -0.00188 1.26858 A21 2.11268 0.00028 0.00000 0.00229 0.00229 2.11497 A22 2.06635 -0.00001 0.00000 -0.00002 -0.00001 2.06634 A23 2.09049 -0.00026 0.00000 -0.00215 -0.00215 2.08834 A24 1.58576 0.00007 0.00000 -0.00019 -0.00019 1.58557 A25 1.91928 -0.00007 0.00000 -0.00051 -0.00051 1.91876 A26 1.38056 0.00012 0.00000 -0.00086 -0.00086 1.37970 A27 1.32889 0.00007 0.00000 0.00032 0.00032 1.32921 A28 2.34893 -0.00010 0.00000 -0.00117 -0.00118 2.34776 A29 2.01028 0.00010 0.00000 0.00172 0.00172 2.01200 A30 2.09652 -0.00013 0.00000 -0.00232 -0.00232 2.09420 A31 2.09288 0.00002 0.00000 0.00183 0.00183 2.09470 A32 1.91846 -0.00005 0.00000 0.00046 0.00046 1.91891 A33 1.58708 0.00001 0.00000 -0.00113 -0.00113 1.58595 A34 2.09527 -0.00006 0.00000 -0.00076 -0.00076 2.09450 A35 2.09524 -0.00009 0.00000 -0.00107 -0.00106 2.09418 A36 2.00992 0.00013 0.00000 0.00206 0.00206 2.01198 D1 2.94993 0.00006 0.00000 0.00147 0.00147 2.95140 D2 1.04193 0.00006 0.00000 0.00148 0.00148 1.04341 D3 -0.60354 -0.00009 0.00000 -0.00059 -0.00059 -0.60413 D4 0.98469 -0.00003 0.00000 -0.00074 -0.00074 0.98394 D5 -0.01445 0.00008 0.00000 0.00338 0.00338 -0.01107 D6 -1.92245 0.00007 0.00000 0.00339 0.00339 -1.91907 D7 2.71526 -0.00007 0.00000 0.00132 0.00132 2.71658 D8 -1.97970 -0.00002 0.00000 0.00116 0.00116 -1.97853 D9 0.00172 -0.00001 0.00000 -0.00207 -0.00207 -0.00035 D10 -2.96261 0.00001 0.00000 -0.00264 -0.00264 -2.96525 D11 2.96850 -0.00005 0.00000 -0.00418 -0.00418 2.96432 D12 0.00417 -0.00003 0.00000 -0.00474 -0.00475 -0.00058 D13 -0.90804 0.00010 0.00000 0.00311 0.00311 -0.90493 D14 1.23152 0.00003 0.00000 0.00189 0.00189 1.23341 D15 -3.06169 0.00004 0.00000 0.00212 0.00212 -3.05957 D16 -0.92213 -0.00004 0.00000 0.00090 0.00090 -0.92123 D17 1.21376 0.00003 0.00000 0.00187 0.00187 1.21563 D18 -2.92987 -0.00004 0.00000 0.00066 0.00066 -2.92921 D19 -2.95380 -0.00001 0.00000 0.00247 0.00247 -2.95133 D20 0.00811 0.00000 0.00000 0.00327 0.00327 0.01138 D21 -1.04441 -0.00003 0.00000 0.00164 0.00164 -1.04276 D22 1.91751 -0.00002 0.00000 0.00244 0.00244 1.91994 D23 -0.98575 0.00008 0.00000 0.00263 0.00263 -0.98312 D24 1.97616 0.00009 0.00000 0.00343 0.00342 1.97959 D25 0.60453 0.00005 0.00000 -0.00031 -0.00031 0.60422 D26 -2.71674 0.00006 0.00000 0.00049 0.00048 -2.71626 D27 -1.23341 -0.00011 0.00000 -0.00032 -0.00032 -1.23373 D28 0.90316 -0.00007 0.00000 0.00147 0.00147 0.90463 D29 2.93031 -0.00013 0.00000 -0.00141 -0.00141 2.92890 D30 -1.21631 -0.00009 0.00000 0.00038 0.00038 -1.21593 D31 0.00379 -0.00009 0.00000 -0.00365 -0.00365 0.00015 D32 -1.79872 -0.00004 0.00000 -0.00215 -0.00214 -1.80086 D33 1.78911 -0.00002 0.00000 -0.00324 -0.00324 1.78587 D34 0.05322 -0.00010 0.00000 -0.00494 -0.00493 0.04829 D35 -1.74929 -0.00004 0.00000 -0.00344 -0.00343 -1.75272 D36 1.83853 -0.00003 0.00000 -0.00453 -0.00453 1.83401 D37 -1.78566 -0.00005 0.00000 0.00025 0.00025 -1.78542 D38 2.69501 0.00001 0.00000 0.00175 0.00175 2.69676 D39 -0.00035 0.00003 0.00000 0.00065 0.00065 0.00030 D40 1.80398 -0.00004 0.00000 -0.00330 -0.00330 1.80068 D41 0.00147 0.00002 0.00000 -0.00180 -0.00180 -0.00033 D42 -2.69389 0.00003 0.00000 -0.00289 -0.00289 -2.69679 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.007922 0.001800 NO RMS Displacement 0.002060 0.001200 NO Predicted change in Energy=-4.164321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169631 1.000515 -0.425835 2 6 0 1.521848 0.774268 -0.598713 3 6 0 0.485985 3.400921 -0.432229 4 6 0 -0.342231 2.298305 -0.343777 5 1 0 -0.497161 0.157974 -0.181709 6 1 0 -1.392921 2.428801 -0.038673 7 1 0 0.098642 4.399982 -0.188492 8 1 0 1.928591 -0.239917 -0.482356 9 6 0 1.749864 3.015727 1.224906 10 1 0 2.380218 3.873903 0.947968 11 1 0 0.930524 3.240789 1.922901 12 6 0 2.256089 1.731404 1.143372 13 1 0 1.839554 0.934884 1.776820 14 1 0 2.141024 1.452118 -1.206028 15 1 0 1.374210 3.397139 -1.082401 16 1 0 3.289160 1.568163 0.801854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381870 0.000000 3 C 2.421172 2.828434 0.000000 4 C 1.397496 2.421254 1.381857 0.000000 5 H 1.101855 2.151768 3.397947 2.152043 0.000000 6 H 2.152084 3.398089 2.151788 1.101848 2.445302 7 H 3.408482 3.916580 1.098892 2.153027 4.283650 8 H 2.153092 1.098886 3.916546 3.408579 2.476485 9 C 3.046828 2.898571 2.119402 2.711517 3.898005 10 H 3.876905 3.568860 2.390978 3.400418 4.833592 11 H 3.333819 3.576580 2.402060 2.765142 3.996426 12 C 2.711072 2.118980 2.898805 3.047007 3.436845 13 H 2.764894 2.402060 3.576784 3.334072 3.146373 14 H 2.167726 1.100769 2.671283 2.761533 3.111922 15 H 2.761503 2.671180 1.100764 2.167757 3.847787 16 H 3.400133 2.390658 3.569279 3.877187 4.158395 6 7 8 9 10 6 H 0.000000 7 H 2.476441 0.000000 8 H 4.283849 4.996372 0.000000 9 C 3.437763 2.576896 3.680476 0.000000 10 H 4.159130 2.602670 4.378734 1.100230 0.000000 11 H 3.147300 2.548281 4.347035 1.099622 1.858208 12 C 3.898572 3.680998 2.576112 1.382894 2.154969 13 H 3.997086 4.347428 2.547933 2.154660 3.101152 14 H 3.847778 3.727815 1.852515 2.916731 3.249916 15 H 3.111923 1.852523 3.727677 2.368598 2.315546 16 H 4.834156 4.379428 2.601825 2.154958 2.482733 11 12 13 14 15 11 H 0.000000 12 C 2.154769 0.000000 13 H 2.482916 1.099637 0.000000 14 H 3.801953 2.368738 3.042334 0.000000 15 H 3.041897 2.916581 3.801893 2.094372 0.000000 16 H 3.101223 1.100236 1.858214 2.315874 3.250016 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 -1.253954 0.700537 -0.286665 2 6 0 -0.381532 1.414683 0.512359 3 6 0 -0.385804 -1.413747 0.512203 4 6 0 -1.256226 -0.696958 -0.286612 5 1 0 -1.841040 1.225330 -1.057383 6 1 0 -1.845430 -1.219967 -1.056915 7 1 0 -0.276097 -2.497898 0.370267 8 1 0 -0.268319 2.498468 0.370430 9 6 0 1.455070 -0.693437 -0.252128 10 1 0 1.999084 -1.244099 0.529745 11 1 0 1.298904 -1.243310 -1.191500 12 6 0 1.456875 0.689456 -0.252090 13 1 0 1.302436 1.239604 -1.191604 14 1 0 -0.087956 1.047202 1.507579 15 1 0 -0.090734 -1.047168 1.507309 16 1 0 2.002572 1.238631 0.529665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765653 3.8583843 2.4541935 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 142.2002903375 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=883512. SCF Done: E(RAM1) = 0.111654672623 A.U. after 12 cycles Convg = 0.2089D-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 -0.000038432 0.000009311 0.000000292 2 6 0.000004942 0.000006561 0.000015568 3 6 0.000000648 0.000015720 -0.000004178 4 6 0.000012259 -0.000040451 -0.000005881 5 1 0.000011144 0.000000856 -0.000009700 6 1 0.000012992 0.000006358 0.000010690 7 1 0.000008412 -0.000005687 0.000007210 8 1 -0.000007284 -0.000003160 -0.000003403 9 6 -0.000024103 0.000051923 -0.000031419 10 1 -0.000006294 -0.000003281 0.000005226 11 1 0.000001979 -0.000004909 0.000012418 12 6 0.000023411 -0.000029804 0.000006457 13 1 -0.000000775 -0.000005528 0.000000827 14 1 0.000005810 -0.000003185 -0.000003787 15 1 -0.000000078 0.000005652 -0.000003988 16 1 -0.000004630 -0.000000377 0.000003667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051923 RMS 0.000015074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039574 RMS 0.000006751 Search for a saddle point. Step number 50 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 30 31 33 34 35 36 37 38 39 41 43 44 45 46 48 49 50 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 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09293 0.00132 0.00738 0.00943 0.01154 Eigenvalues --- 0.01408 0.01505 0.01863 0.02027 0.02260 Eigenvalues --- 0.02581 0.02788 0.03147 0.03671 0.04345 Eigenvalues --- 0.04922 0.05128 0.05487 0.05834 0.06373 Eigenvalues --- 0.06575 0.07135 0.07704 0.08989 0.09582 Eigenvalues --- 0.10249 0.11738 0.13956 0.31168 0.31498 Eigenvalues --- 0.32825 0.34263 0.34363 0.36910 0.38162 Eigenvalues --- 0.39382 0.40121 0.40463 0.41899 0.49756 Eigenvalues --- 0.52033 0.67264 Eigenvectors required to have negative eigenvalues: R5 R10 R17 D42 D38 1 -0.54590 -0.43434 0.19972 0.19885 -0.18746 R14 D37 R7 R1 R11 1 -0.18350 -0.17846 -0.16877 0.14840 -0.13953 RFO step: Lambda0=3.312064338D-09 Lambda=-6.80251416D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021602 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 0.00001 0.00000 -0.00003 -0.00003 2.61133 R2 2.64089 -0.00002 0.00000 -0.00007 -0.00007 2.64082 R3 2.08220 -0.00001 0.00000 -0.00004 -0.00004 2.08217 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R5 4.00429 0.00000 0.00000 0.00075 0.00075 4.00504 R6 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R7 4.51769 0.00000 0.00000 0.00059 0.00059 4.51828 R8 2.61133 0.00001 0.00000 0.00004 0.00004 2.61137 R9 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R10 4.00509 0.00000 0.00000 -0.00038 -0.00038 4.00471 R11 4.51829 0.00000 0.00000 -0.00015 -0.00015 4.51814 R12 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R13 2.08219 -0.00001 0.00000 -0.00001 -0.00001 2.08218 R14 4.86963 -0.00001 0.00000 -0.00096 -0.00096 4.86867 R15 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R16 2.07798 0.00001 0.00000 0.00004 0.00004 2.07802 R17 2.61329 0.00004 0.00000 0.00006 0.00006 2.61335 R18 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R19 2.07914 -0.00001 0.00000 -0.00004 -0.00004 2.07910 A1 2.11507 -0.00001 0.00000 -0.00006 -0.00006 2.11502 A2 2.08828 -0.00001 0.00000 -0.00009 -0.00009 2.08819 A3 2.06626 0.00001 0.00000 0.00015 0.00015 2.06641 A4 2.09446 0.00000 0.00000 -0.00011 -0.00011 2.09435 A5 1.73378 0.00000 0.00000 -0.00006 -0.00006 1.73372 A6 2.11604 0.00000 0.00000 0.00016 0.00016 2.11620 A7 2.20897 0.00000 0.00000 -0.00013 -0.00013 2.20884 A8 1.77376 0.00000 0.00000 0.00016 0.00016 1.77392 A9 2.00264 0.00000 0.00000 0.00003 0.00003 2.00268 A10 1.54161 0.00000 0.00000 0.00020 0.00020 1.54181 A11 1.55132 0.00000 0.00000 -0.00030 -0.00030 1.55102 A12 1.26914 0.00000 0.00000 -0.00025 -0.00025 1.26889 A13 2.09437 0.00000 0.00000 0.00000 0.00000 2.09436 A14 1.73387 -0.00001 0.00000 -0.00002 -0.00002 1.73385 A15 2.20896 -0.00001 0.00000 0.00000 0.00000 2.20896 A16 2.11612 0.00000 0.00000 0.00003 0.00003 2.11615 A17 1.54216 0.00000 0.00000 -0.00029 -0.00029 1.54187 A18 2.00265 0.00000 0.00000 0.00002 0.00002 2.00267 A19 1.55080 0.00001 0.00000 0.00027 0.00027 1.55107 A20 1.26858 0.00000 0.00000 0.00023 0.00023 1.26881 A21 2.11497 0.00002 0.00000 0.00013 0.00013 2.11510 A22 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 A23 2.08834 -0.00002 0.00000 -0.00019 -0.00019 2.08815 A24 1.58557 0.00001 0.00000 0.00020 0.00020 1.58577 A25 1.91876 0.00000 0.00000 0.00009 0.00009 1.91885 A26 1.37970 0.00000 0.00000 0.00008 0.00008 1.37978 A27 1.32921 0.00001 0.00000 0.00011 0.00011 1.32932 A28 2.34776 0.00000 0.00000 0.00020 0.00020 2.34796 A29 2.01200 0.00000 0.00000 0.00004 0.00004 2.01204 A30 2.09420 0.00000 0.00000 0.00002 0.00002 2.09422 A31 2.09470 -0.00001 0.00000 -0.00022 -0.00022 2.09448 A32 1.91891 -0.00001 0.00000 -0.00011 -0.00011 1.91880 A33 1.58595 0.00000 0.00000 -0.00017 -0.00017 1.58578 A34 2.09450 0.00000 0.00000 0.00008 0.00008 2.09458 A35 2.09418 0.00000 0.00000 0.00007 0.00007 2.09424 A36 2.01198 0.00000 0.00000 -0.00002 -0.00002 2.01196 D1 2.95140 0.00000 0.00000 -0.00014 -0.00014 2.95127 D2 1.04341 0.00000 0.00000 -0.00025 -0.00025 1.04316 D3 -0.60413 0.00000 0.00000 0.00011 0.00011 -0.60402 D4 0.98394 0.00000 0.00000 -0.00020 -0.00020 0.98374 D5 -0.01107 0.00000 0.00000 -0.00013 -0.00013 -0.01121 D6 -1.91907 0.00000 0.00000 -0.00025 -0.00025 -1.91932 D7 2.71658 0.00000 0.00000 0.00011 0.00011 2.71669 D8 -1.97853 0.00000 0.00000 -0.00020 -0.00020 -1.97874 D9 -0.00035 0.00001 0.00000 0.00027 0.00027 -0.00008 D10 -2.96525 0.00001 0.00000 0.00062 0.00062 -2.96463 D11 2.96432 0.00000 0.00000 0.00024 0.00024 2.96457 D12 -0.00058 0.00001 0.00000 0.00060 0.00060 0.00002 D13 -0.90493 0.00000 0.00000 -0.00002 -0.00002 -0.90495 D14 1.23341 0.00000 0.00000 -0.00003 -0.00003 1.23338 D15 -3.05957 0.00000 0.00000 0.00007 0.00007 -3.05950 D16 -0.92123 0.00000 0.00000 0.00005 0.00005 -0.92117 D17 1.21563 0.00000 0.00000 0.00009 0.00009 1.21572 D18 -2.92921 0.00000 0.00000 0.00007 0.00007 -2.92914 D19 -2.95133 0.00000 0.00000 0.00014 0.00014 -2.95118 D20 0.01138 0.00000 0.00000 -0.00020 -0.00020 0.01118 D21 -1.04276 0.00000 0.00000 -0.00030 -0.00030 -1.04307 D22 1.91994 -0.00001 0.00000 -0.00064 -0.00064 1.91930 D23 -0.98312 0.00000 0.00000 -0.00032 -0.00032 -0.98344 D24 1.97959 0.00000 0.00000 -0.00066 -0.00066 1.97893 D25 0.60422 0.00000 0.00000 0.00001 0.00001 0.60424 D26 -2.71626 0.00000 0.00000 -0.00032 -0.00032 -2.71658 D27 -1.23373 0.00000 0.00000 0.00008 0.00008 -1.23364 D28 0.90463 -0.00001 0.00000 -0.00005 -0.00005 0.90458 D29 2.92890 0.00000 0.00000 0.00001 0.00001 2.92891 D30 -1.21593 -0.00001 0.00000 -0.00012 -0.00012 -1.21605 D31 0.00015 0.00000 0.00000 0.00003 0.00003 0.00018 D32 -1.80086 0.00000 0.00000 0.00028 0.00028 -1.80058 D33 1.78587 0.00000 0.00000 -0.00004 -0.00004 1.78583 D34 0.04829 0.00000 0.00000 0.00016 0.00016 0.04844 D35 -1.75272 0.00000 0.00000 0.00040 0.00040 -1.75232 D36 1.83401 0.00000 0.00000 0.00008 0.00008 1.83409 D37 -1.78542 0.00000 0.00000 -0.00017 -0.00017 -1.78559 D38 2.69676 0.00000 0.00000 0.00008 0.00008 2.69684 D39 0.00030 0.00000 0.00000 -0.00024 -0.00024 0.00006 D40 1.80068 0.00000 0.00000 0.00024 0.00024 1.80092 D41 -0.00033 0.00000 0.00000 0.00048 0.00048 0.00015 D42 -2.69679 0.00000 0.00000 0.00016 0.00016 -2.69662 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001095 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-3.235656D-08 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) 1.1019 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.119 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,16) 2.3907 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,9) 2.1194 -DE/DX = 0.0 ! ! R11 R(3,10) 2.391 -DE/DX = 0.0 ! ! R12 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R13 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R14 R(7,9) 2.5769 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R17 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0996 -DE/DX = 0.0 ! ! R19 R(12,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1849 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6495 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3881 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0038 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3384 -DE/DX = 0.0 ! ! A6 A(1,2,14) 121.2401 -DE/DX = 0.0 ! ! A7 A(1,2,16) 126.5648 -DE/DX = 0.0 ! ! A8 A(8,2,12) 101.6289 -DE/DX = 0.0 ! ! A9 A(8,2,14) 114.743 -DE/DX = 0.0 ! ! A10 A(8,2,16) 88.328 -DE/DX = 0.0 ! ! A11 A(12,2,14) 88.8841 -DE/DX = 0.0 ! ! A12 A(14,2,16) 72.7166 -DE/DX = 0.0 ! ! A13 A(4,3,7) 119.9983 -DE/DX = 0.0 ! ! A14 A(4,3,9) 99.3432 -DE/DX = 0.0 ! ! A15 A(4,3,10) 126.5644 -DE/DX = 0.0 ! ! A16 A(4,3,15) 121.2445 -DE/DX = 0.0 ! ! A17 A(7,3,10) 88.3594 -DE/DX = 0.0 ! ! A18 A(7,3,15) 114.7436 -DE/DX = 0.0 ! ! A19 A(9,3,15) 88.8544 -DE/DX = 0.0 ! ! A20 A(10,3,15) 72.6843 -DE/DX = 0.0 ! ! A21 A(1,4,3) 121.1789 -DE/DX = 0.0 ! ! A22 A(1,4,6) 118.3925 -DE/DX = 0.0 ! ! A23 A(3,4,6) 119.653 -DE/DX = 0.0 ! ! A24 A(3,9,11) 90.8465 -DE/DX = 0.0 ! ! A25 A(3,9,12) 109.9371 -DE/DX = 0.0 ! ! A26 A(7,9,10) 79.0509 -DE/DX = 0.0 ! ! A27 A(7,9,11) 76.1583 -DE/DX = 0.0 ! ! A28 A(7,9,12) 134.5166 -DE/DX = 0.0 ! ! A29 A(10,9,11) 115.279 -DE/DX = 0.0 ! ! A30 A(10,9,12) 119.9889 -DE/DX = 0.0 ! ! A31 A(11,9,12) 120.0175 -DE/DX = 0.0 ! ! A32 A(2,12,9) 109.9457 -DE/DX = 0.0 ! ! A33 A(2,12,13) 90.8682 -DE/DX = 0.0 ! ! A34 A(9,12,13) 120.0061 -DE/DX = 0.0 ! ! A35 A(9,12,16) 119.9874 -DE/DX = 0.0 ! ! A36 A(13,12,16) 115.2778 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.103 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7829 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -34.614 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 56.3758 -DE/DX = 0.0 ! ! D5 D(5,1,2,8) -0.6344 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -109.9545 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) 155.6486 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -113.3617 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0201 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -169.8963 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.8432 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.033 -DE/DX = 0.0 ! ! D13 D(1,2,12,9) -51.8487 -DE/DX = 0.0 ! ! D14 D(1,2,12,13) 70.6693 -DE/DX = 0.0 ! ! D15 D(8,2,12,9) -175.3005 -DE/DX = 0.0 ! ! D16 D(8,2,12,13) -52.7825 -DE/DX = 0.0 ! ! D17 D(14,2,12,9) 69.6505 -DE/DX = 0.0 ! ! D18 D(14,2,12,13) -167.8315 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) -169.0985 -DE/DX = 0.0 ! ! D20 D(7,3,4,6) 0.652 -DE/DX = 0.0 ! ! D21 D(9,3,4,1) -59.746 -DE/DX = 0.0 ! ! D22 D(9,3,4,6) 110.0045 -DE/DX = 0.0 ! ! D23 D(10,3,4,1) -56.3285 -DE/DX = 0.0 ! ! D24 D(10,3,4,6) 113.422 -DE/DX = 0.0 ! ! D25 D(15,3,4,1) 34.6194 -DE/DX = 0.0 ! ! D26 D(15,3,4,6) -155.6301 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -70.6874 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 51.8314 -DE/DX = 0.0 ! ! D29 D(15,3,9,11) 167.8138 -DE/DX = 0.0 ! ! D30 D(15,3,9,12) -69.6674 -DE/DX = 0.0 ! ! D31 D(3,9,12,2) 0.0084 -DE/DX = 0.0 ! ! D32 D(3,9,12,13) -103.1818 -DE/DX = 0.0 ! ! D33 D(3,9,12,16) 102.3226 -DE/DX = 0.0 ! ! D34 D(7,9,12,2) 2.7666 -DE/DX = 0.0 ! ! D35 D(7,9,12,13) -100.4236 -DE/DX = 0.0 ! ! D36 D(7,9,12,16) 105.0808 -DE/DX = 0.0 ! ! D37 D(10,9,12,2) -102.2969 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) 154.5129 -DE/DX = 0.0 ! ! D39 D(10,9,12,16) 0.0173 -DE/DX = 0.0 ! ! D40 D(11,9,12,2) 103.1713 -DE/DX = 0.0 ! ! D41 D(11,9,12,13) -0.0189 -DE/DX = 0.0 ! ! D42 D(11,9,12,16) -154.5145 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169631 1.000515 -0.425835 2 6 0 1.521848 0.774268 -0.598713 3 6 0 0.485985 3.400921 -0.432229 4 6 0 -0.342231 2.298305 -0.343777 5 1 0 -0.497161 0.157974 -0.181709 6 1 0 -1.392921 2.428801 -0.038673 7 1 0 0.098642 4.399982 -0.188492 8 1 0 1.928591 -0.239917 -0.482356 9 6 0 1.749864 3.015727 1.224906 10 1 0 2.380218 3.873903 0.947968 11 1 0 0.930524 3.240789 1.922901 12 6 0 2.256089 1.731404 1.143372 13 1 0 1.839554 0.934884 1.776820 14 1 0 2.141024 1.452118 -1.206028 15 1 0 1.374210 3.397139 -1.082401 16 1 0 3.289160 1.568163 0.801854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381870 0.000000 3 C 2.421172 2.828434 0.000000 4 C 1.397496 2.421254 1.381857 0.000000 5 H 1.101855 2.151768 3.397947 2.152043 0.000000 6 H 2.152084 3.398089 2.151788 1.101848 2.445302 7 H 3.408482 3.916580 1.098892 2.153027 4.283650 8 H 2.153092 1.098886 3.916546 3.408579 2.476485 9 C 3.046828 2.898571 2.119402 2.711517 3.898005 10 H 3.876905 3.568860 2.390978 3.400418 4.833592 11 H 3.333819 3.576580 2.402060 2.765142 3.996426 12 C 2.711072 2.118980 2.898805 3.047007 3.436845 13 H 2.764894 2.402060 3.576784 3.334072 3.146373 14 H 2.167726 1.100769 2.671283 2.761533 3.111922 15 H 2.761503 2.671180 1.100764 2.167757 3.847787 16 H 3.400133 2.390658 3.569279 3.877187 4.158395 6 7 8 9 10 6 H 0.000000 7 H 2.476441 0.000000 8 H 4.283849 4.996372 0.000000 9 C 3.437763 2.576896 3.680476 0.000000 10 H 4.159130 2.602670 4.378734 1.100230 0.000000 11 H 3.147300 2.548281 4.347035 1.099622 1.858208 12 C 3.898572 3.680998 2.576112 1.382894 2.154969 13 H 3.997086 4.347428 2.547933 2.154660 3.101152 14 H 3.847778 3.727815 1.852515 2.916731 3.249916 15 H 3.111923 1.852523 3.727677 2.368598 2.315546 16 H 4.834156 4.379428 2.601825 2.154958 2.482733 11 12 13 14 15 11 H 0.000000 12 C 2.154769 0.000000 13 H 2.482916 1.099637 0.000000 14 H 3.801953 2.368738 3.042334 0.000000 15 H 3.041897 2.916581 3.801893 2.094372 0.000000 16 H 3.101223 1.100236 1.858214 2.315874 3.250016 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 -1.253954 0.700537 -0.286665 2 6 0 -0.381532 1.414683 0.512359 3 6 0 -0.385804 -1.413747 0.512203 4 6 0 -1.256226 -0.696958 -0.286612 5 1 0 -1.841040 1.225330 -1.057383 6 1 0 -1.845430 -1.219967 -1.056915 7 1 0 -0.276097 -2.497898 0.370267 8 1 0 -0.268319 2.498468 0.370430 9 6 0 1.455070 -0.693437 -0.252128 10 1 0 1.999084 -1.244099 0.529745 11 1 0 1.298904 -1.243310 -1.191500 12 6 0 1.456875 0.689456 -0.252090 13 1 0 1.302436 1.239604 -1.191604 14 1 0 -0.087956 1.047202 1.507579 15 1 0 -0.090734 -1.047168 1.507309 16 1 0 2.002572 1.238631 0.529665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765653 3.8583843 2.4541935 ********************************************************************** 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 -- -1.36476 -1.17080 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169092 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169181 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165117 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878540 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878529 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 0.897616 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897609 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212151 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895388 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891978 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212109 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 0.892006 0.000000 0.000000 0.000000 14 H 0.000000 0.890081 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.895381 Mulliken atomic charges: 1 1 C -0.165153 2 C -0.169092 3 C -0.169181 4 C -0.165117 5 H 0.121460 6 H 0.121471 7 H 0.102384 8 H 0.102391 9 C -0.212151 10 H 0.104612 11 H 0.108022 12 C -0.212109 13 H 0.107994 14 H 0.109919 15 H 0.109930 16 H 0.104619 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043693 2 C 0.043219 3 C 0.043133 4 C -0.043646 9 C 0.000483 12 C 0.000504 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= -0.0005 Z= 0.1267 Tot= 0.5604 N-N= 1.422002903375D+02 E-N=-2.403682412759D+02 KE=-2.140089284561D+01 1\1\GINC-CX1-15-25-2\FTS\RAM1\ZDO\C6H10\SCAN-USER-1\04-Dec-2012\0\\# o pt=(calcfc,ts,noeigen) freq am1\\diels alder 1 TS opt 5\\0,1\C,0.16963 12398,1.0005146635,-0.4258351356\C,1.52184809,0.7742677625,-0.59871281 25\C,0.4859848946,3.4009211202,-0.4322291384\C,-0.3422310787,2.2983050 223,-0.3437771975\H,-0.4971608154,0.1579738228,-0.1817087308\H,-1.3929 214127,2.4288008261,-0.0386729659\H,0.0986415193,4.3999816938,-0.18849 21867\H,1.9285913076,-0.2399174824,-0.4823557003\C,1.7498644669,3.0157 269036,1.2249059491\H,2.3802182685,3.8739028809,0.9479680729\H,0.93052 44137,3.2407893873,1.9229005676\C,2.2560885472,1.7314040207,1.14337172 38\H,1.839553999,0.9348840631,1.7768199284\H,2.141024232,1.4521178943, -1.2060280029\H,1.3742103166,3.3971390546,-1.0824007291\H,3.2891597416 ,1.5681625467,0.8018537479\\Version=EM64L-G09RevC.01\State=1-A\HF=0.11 16547\RMSD=2.089e-09\RMSF=1.507e-05\Dipole=0.1905875,0.0695383,0.08632 14\PG=C01 [X(C6H10)]\\@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 3 minutes 28.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 4 16:07:54 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: chk.chk ---------------------- diels alder 1 TS opt 5 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1696312398,1.0005146635,-0.4258351356 C,0,1.52184809,0.7742677625,-0.5987128125 C,0,0.4859848946,3.4009211202,-0.4322291384 C,0,-0.3422310787,2.2983050223,-0.3437771975 H,0,-0.4971608154,0.1579738228,-0.1817087308 H,0,-1.3929214127,2.4288008261,-0.0386729659 H,0,0.0986415193,4.3999816938,-0.1884921867 H,0,1.9285913076,-0.2399174824,-0.4823557003 C,0,1.7498644669,3.0157269036,1.2249059491 H,0,2.3802182685,3.8739028809,0.9479680729 H,0,0.9305244137,3.2407893873,1.9229005676 C,0,2.2560885472,1.7314040207,1.1433717238 H,0,1.839553999,0.9348840631,1.7768199284 H,0,2.141024232,1.4521178943,-1.2060280029 H,0,1.3742103166,3.3971390546,-1.0824007291 H,0,3.2891597416,1.5681625467,0.8018537479 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) 1.1019 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.119 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.3907 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.1194 calculate D2E/DX2 analytically ! ! R11 R(3,10) 2.391 calculate D2E/DX2 analytically ! ! R12 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R13 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R14 R(7,9) 2.5769 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(9,12) 1.3829 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0996 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1849 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6495 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.3881 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.0038 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 99.3384 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 121.2401 calculate D2E/DX2 analytically ! ! A7 A(1,2,16) 126.5648 calculate D2E/DX2 analytically ! ! A8 A(8,2,12) 101.6289 calculate D2E/DX2 analytically ! ! A9 A(8,2,14) 114.743 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 88.328 calculate D2E/DX2 analytically ! ! A11 A(12,2,14) 88.8841 calculate D2E/DX2 analytically ! ! A12 A(14,2,16) 72.7166 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 119.9983 calculate D2E/DX2 analytically ! ! A14 A(4,3,9) 99.3432 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 126.5644 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 121.2445 calculate D2E/DX2 analytically ! ! A17 A(7,3,10) 88.3594 calculate D2E/DX2 analytically ! ! A18 A(7,3,15) 114.7436 calculate D2E/DX2 analytically ! ! A19 A(9,3,15) 88.8544 calculate D2E/DX2 analytically ! ! A20 A(10,3,15) 72.6843 calculate D2E/DX2 analytically ! ! A21 A(1,4,3) 121.1789 calculate D2E/DX2 analytically ! ! A22 A(1,4,6) 118.3925 calculate D2E/DX2 analytically ! ! A23 A(3,4,6) 119.653 calculate D2E/DX2 analytically ! ! A24 A(3,9,11) 90.8465 calculate D2E/DX2 analytically ! ! A25 A(3,9,12) 109.9371 calculate D2E/DX2 analytically ! ! A26 A(7,9,10) 79.0509 calculate D2E/DX2 analytically ! ! A27 A(7,9,11) 76.1583 calculate D2E/DX2 analytically ! ! A28 A(7,9,12) 134.5166 calculate D2E/DX2 analytically ! ! A29 A(10,9,11) 115.279 calculate D2E/DX2 analytically ! ! A30 A(10,9,12) 119.9889 calculate D2E/DX2 analytically ! ! A31 A(11,9,12) 120.0175 calculate D2E/DX2 analytically ! ! A32 A(2,12,9) 109.9457 calculate D2E/DX2 analytically ! ! A33 A(2,12,13) 90.8682 calculate D2E/DX2 analytically ! ! A34 A(9,12,13) 120.0061 calculate D2E/DX2 analytically ! ! A35 A(9,12,16) 119.9874 calculate D2E/DX2 analytically ! ! A36 A(13,12,16) 115.2778 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.103 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.7829 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) -34.614 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,16) 56.3758 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,8) -0.6344 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) -109.9545 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,14) 155.6486 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,16) -113.3617 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,3) -0.0201 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,6) -169.8963 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 169.8432 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.033 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,9) -51.8487 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,13) 70.6693 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,9) -175.3005 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,13) -52.7825 calculate D2E/DX2 analytically ! ! D17 D(14,2,12,9) 69.6505 calculate D2E/DX2 analytically ! ! D18 D(14,2,12,13) -167.8315 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,1) -169.0985 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,6) 0.652 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,1) -59.746 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,6) 110.0045 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,1) -56.3285 calculate D2E/DX2 analytically ! ! D24 D(10,3,4,6) 113.422 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,1) 34.6194 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,6) -155.6301 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -70.6874 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 51.8314 calculate D2E/DX2 analytically ! ! D29 D(15,3,9,11) 167.8138 calculate D2E/DX2 analytically ! ! D30 D(15,3,9,12) -69.6674 calculate D2E/DX2 analytically ! ! D31 D(3,9,12,2) 0.0084 calculate D2E/DX2 analytically ! ! D32 D(3,9,12,13) -103.1818 calculate D2E/DX2 analytically ! ! D33 D(3,9,12,16) 102.3226 calculate D2E/DX2 analytically ! ! D34 D(7,9,12,2) 2.7666 calculate D2E/DX2 analytically ! ! D35 D(7,9,12,13) -100.4236 calculate D2E/DX2 analytically ! ! D36 D(7,9,12,16) 105.0808 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,2) -102.2969 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,13) 154.5129 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,16) 0.0173 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,2) 103.1713 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,13) -0.0189 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,16) -154.5145 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169631 1.000515 -0.425835 2 6 0 1.521848 0.774268 -0.598713 3 6 0 0.485985 3.400921 -0.432229 4 6 0 -0.342231 2.298305 -0.343777 5 1 0 -0.497161 0.157974 -0.181709 6 1 0 -1.392921 2.428801 -0.038673 7 1 0 0.098642 4.399982 -0.188492 8 1 0 1.928591 -0.239917 -0.482356 9 6 0 1.749864 3.015727 1.224906 10 1 0 2.380218 3.873903 0.947968 11 1 0 0.930524 3.240789 1.922901 12 6 0 2.256089 1.731404 1.143372 13 1 0 1.839554 0.934884 1.776820 14 1 0 2.141024 1.452118 -1.206028 15 1 0 1.374210 3.397139 -1.082401 16 1 0 3.289160 1.568163 0.801854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381870 0.000000 3 C 2.421172 2.828434 0.000000 4 C 1.397496 2.421254 1.381857 0.000000 5 H 1.101855 2.151768 3.397947 2.152043 0.000000 6 H 2.152084 3.398089 2.151788 1.101848 2.445302 7 H 3.408482 3.916580 1.098892 2.153027 4.283650 8 H 2.153092 1.098886 3.916546 3.408579 2.476485 9 C 3.046828 2.898571 2.119402 2.711517 3.898005 10 H 3.876905 3.568860 2.390978 3.400418 4.833592 11 H 3.333819 3.576580 2.402060 2.765142 3.996426 12 C 2.711072 2.118980 2.898805 3.047007 3.436845 13 H 2.764894 2.402060 3.576784 3.334072 3.146373 14 H 2.167726 1.100769 2.671283 2.761533 3.111922 15 H 2.761503 2.671180 1.100764 2.167757 3.847787 16 H 3.400133 2.390658 3.569279 3.877187 4.158395 6 7 8 9 10 6 H 0.000000 7 H 2.476441 0.000000 8 H 4.283849 4.996372 0.000000 9 C 3.437763 2.576896 3.680476 0.000000 10 H 4.159130 2.602670 4.378734 1.100230 0.000000 11 H 3.147300 2.548281 4.347035 1.099622 1.858208 12 C 3.898572 3.680998 2.576112 1.382894 2.154969 13 H 3.997086 4.347428 2.547933 2.154660 3.101152 14 H 3.847778 3.727815 1.852515 2.916731 3.249916 15 H 3.111923 1.852523 3.727677 2.368598 2.315546 16 H 4.834156 4.379428 2.601825 2.154958 2.482733 11 12 13 14 15 11 H 0.000000 12 C 2.154769 0.000000 13 H 2.482916 1.099637 0.000000 14 H 3.801953 2.368738 3.042334 0.000000 15 H 3.041897 2.916581 3.801893 2.094372 0.000000 16 H 3.101223 1.100236 1.858214 2.315874 3.250016 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 -1.253954 0.700537 -0.286665 2 6 0 -0.381532 1.414683 0.512359 3 6 0 -0.385804 -1.413747 0.512203 4 6 0 -1.256226 -0.696958 -0.286612 5 1 0 -1.841040 1.225330 -1.057383 6 1 0 -1.845430 -1.219967 -1.056915 7 1 0 -0.276097 -2.497898 0.370267 8 1 0 -0.268319 2.498468 0.370430 9 6 0 1.455070 -0.693437 -0.252128 10 1 0 1.999084 -1.244099 0.529745 11 1 0 1.298904 -1.243310 -1.191500 12 6 0 1.456875 0.689456 -0.252090 13 1 0 1.302436 1.239604 -1.191604 14 1 0 -0.087956 1.047202 1.507579 15 1 0 -0.090734 -1.047168 1.507309 16 1 0 2.002572 1.238631 0.529665 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765653 3.8583843 2.4541935 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 142.2002903375 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: chk.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=883512. SCF Done: E(RAM1) = 0.111654672623 A.U. after 2 cycles Convg = 0.4957D-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=7.60D-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=1.30D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.74D-08 Max=3.40D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.89D-09 Max=5.58D-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 -- -1.36476 -1.17080 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169092 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169181 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165117 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878540 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878529 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 0.897616 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897609 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212151 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895388 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891978 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212109 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 0.892006 0.000000 0.000000 0.000000 14 H 0.000000 0.890081 0.000000 0.000000 15 H 0.000000 0.000000 0.890070 0.000000 16 H 0.000000 0.000000 0.000000 0.895381 Mulliken atomic charges: 1 1 C -0.165153 2 C -0.169092 3 C -0.169181 4 C -0.165117 5 H 0.121460 6 H 0.121471 7 H 0.102384 8 H 0.102391 9 C -0.212151 10 H 0.104612 11 H 0.108022 12 C -0.212109 13 H 0.107994 14 H 0.109919 15 H 0.109930 16 H 0.104619 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043693 2 C 0.043219 3 C 0.043133 4 C -0.043646 9 C 0.000483 12 C 0.000504 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.169039 2 C -0.032752 3 C -0.032873 4 C -0.168836 5 H 0.101526 6 H 0.101546 7 H 0.067319 8 H 0.067345 9 C -0.129098 10 H 0.064608 11 H 0.052458 12 C -0.129045 13 H 0.052412 14 H 0.044888 15 H 0.044882 16 H 0.064620 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067513 2 C 0.079482 3 C 0.079328 4 C -0.067289 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.012032 10 H 0.000000 11 H 0.000000 12 C -0.012013 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= -0.0005 Z= 0.1267 Tot= 0.5604 N-N= 1.422002903375D+02 E-N=-2.403682412759D+02 KE=-2.140089284558D+01 Exact polarizability: 66.767 0.014 74.360 8.392 -0.014 41.024 Approx polarizability: 55.352 0.011 63.268 7.300 -0.012 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 --- -956.3832 -2.6805 -0.0522 -0.0141 -0.0030 1.5962 Low frequencies --- 2.8055 147.1696 246.5974 ****** 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 -- -956.3832 147.1695 246.5974 Red. masses -- 6.2251 1.9527 4.8571 Frc consts -- 3.3547 0.0249 0.1740 IR Inten -- 5.6241 0.2692 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 -0.09 -0.11 0.22 -0.04 -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 -0.02 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 -0.19 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 0.22 -0.06 -0.09 0.22 0.23 0.29 0.20 0.27 0.02 14 1 -0.27 0.08 0.16 -0.10 0.12 -0.02 0.07 -0.14 -0.02 15 1 -0.27 -0.08 0.16 0.11 0.12 0.02 -0.07 -0.14 0.02 16 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 0.14 0.15 0.03 4 5 6 A A A Frequencies -- 272.4294 389.7232 422.1403 Red. masses -- 2.8229 2.8260 2.0651 Frc consts -- 0.1234 0.2529 0.2168 IR Inten -- 0.4650 0.0432 2.4989 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 0.01 0.35 6 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -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 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 14 1 -0.12 -0.12 0.14 0.02 0.47 0.02 0.28 0.02 -0.12 15 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 16 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 7 8 9 A A A Frequencies -- 505.9630 629.6610 685.5044 Red. masses -- 3.5549 2.0822 1.0990 Frc consts -- 0.5362 0.4864 0.3043 IR Inten -- 0.8458 0.5534 1.2974 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 0.02 0.07 0.07 0.00 0.00 -0.01 3 6 -0.13 0.00 0.08 -0.01 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 0.07 0.25 0.24 -0.03 0.06 -0.03 0.00 0.00 6 1 0.25 0.06 -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 -0.02 0.10 -0.03 -0.01 0.00 -0.48 -0.11 0.06 14 1 0.02 0.18 0.02 0.09 0.48 0.19 0.01 0.03 -0.01 15 1 -0.02 0.18 -0.02 -0.08 0.48 -0.19 0.01 -0.03 -0.01 16 1 -0.24 -0.03 0.11 0.03 0.01 -0.03 0.38 0.11 -0.29 10 11 12 A A A Frequencies -- 729.5583 816.8056 876.3668 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3587 0.4923 0.4629 IR Inten -- 20.2717 0.3662 0.3655 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 -0.04 -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 -0.01 -0.01 -0.02 -0.04 0.02 0.03 -0.09 0.42 0.26 14 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 0.04 0.01 -0.01 15 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 0.04 -0.01 -0.01 16 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 0.23 -0.42 0.13 13 14 15 A A A Frequencies -- 916.2155 923.2588 938.4838 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5562 IR Inten -- 2.2571 29.2439 0.9486 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 -0.28 -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 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 14 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.03 15 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 16 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 16 17 18 A A A Frequencies -- 984.3898 992.5313 1046.4027 Red. masses -- 1.4585 1.2843 1.0830 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6392 2.4790 1.3761 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 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 6 1 0.49 0.04 -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 0.06 -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 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 14 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 15 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 16 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 19 20 21 A A A Frequencies -- 1088.5139 1100.6385 1101.1383 Red. masses -- 1.5752 1.2086 1.3578 Frc consts -- 1.0997 0.8627 0.9700 IR Inten -- 0.1026 34.8248 0.4621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.08 0.00 -0.02 0.03 -0.02 0.04 -0.01 2 6 -0.04 -0.09 0.05 0.06 -0.01 -0.04 0.06 -0.06 -0.03 3 6 0.04 -0.09 -0.05 0.07 0.02 -0.05 -0.05 -0.06 0.02 4 6 0.02 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 -0.06 -0.01 0.00 0.13 0.04 6 1 0.01 0.21 -0.02 0.01 0.03 0.00 0.00 0.14 -0.04 7 1 0.21 -0.11 0.36 -0.30 -0.04 0.12 0.35 -0.01 0.03 8 1 -0.21 -0.11 -0.36 -0.22 0.04 0.13 -0.41 0.00 0.00 9 6 0.04 0.01 -0.01 0.05 0.01 -0.02 -0.07 -0.01 0.02 10 1 -0.12 -0.04 0.06 -0.34 -0.10 0.17 0.24 0.09 -0.11 11 1 -0.20 -0.01 0.04 -0.38 -0.11 0.12 0.26 0.03 -0.06 12 6 -0.04 0.01 0.01 0.04 0.00 -0.02 0.08 -0.02 -0.03 13 1 0.19 -0.01 -0.04 -0.32 0.10 0.10 -0.34 0.05 0.09 14 1 0.37 0.22 0.02 -0.31 0.03 0.09 -0.28 0.19 0.16 15 1 -0.37 0.22 -0.02 -0.36 -0.07 0.12 0.20 0.18 -0.13 16 1 0.12 -0.04 -0.06 -0.28 0.08 0.14 -0.31 0.11 0.15 22 23 24 A A A Frequencies -- 1170.6451 1208.3370 1268.0175 Red. masses -- 1.4779 1.1966 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0807 0.2403 0.4088 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 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 14 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 15 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 16 1 0.12 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 25 26 27 A A A Frequencies -- 1353.7069 1370.8869 1393.0748 Red. masses -- 1.1963 1.2491 1.1026 Frc consts -- 1.2917 1.3831 1.2608 IR Inten -- 0.0219 0.4082 0.7286 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 -0.02 -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 -0.07 -0.39 -0.17 -0.11 -0.26 -0.12 -0.07 -0.16 -0.09 14 1 -0.16 -0.19 -0.06 0.15 0.36 0.14 -0.13 -0.40 -0.10 15 1 -0.16 0.19 -0.06 0.15 -0.36 0.14 0.13 -0.40 0.10 16 1 0.08 -0.39 0.16 -0.02 -0.25 0.17 0.02 -0.17 0.12 28 29 30 A A A Frequencies -- 1395.6053 1484.1106 1540.6276 Red. masses -- 1.1157 1.8379 3.7967 Frc consts -- 1.2803 2.3851 5.3095 IR Inten -- 0.2956 0.9738 3.6782 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 -0.16 -0.37 -0.22 0.08 0.04 0.04 0.28 0.12 0.18 14 1 0.08 0.17 0.04 0.03 0.42 0.07 -0.19 0.03 0.08 15 1 -0.08 0.17 -0.04 0.02 -0.42 0.07 -0.19 -0.02 0.08 16 1 0.03 -0.36 0.27 0.05 0.04 -0.10 0.08 0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7245 1720.4170 3144.6272 Red. masses -- 6.6520 8.8670 1.0978 Frc consts -- 11.1901 15.4629 6.3962 IR Inten -- 3.8894 0.0627 0.0027 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 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 3 6 0.19 -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 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 14 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 0.05 -0.06 0.17 15 1 0.07 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.16 16 1 0.05 -0.03 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.34 34 35 36 A A A Frequencies -- 3149.1702 3150.6334 3174.1489 Red. masses -- 1.0938 1.0914 1.1085 Frc consts -- 6.3910 6.3831 6.5801 IR Inten -- 3.0308 0.7873 7.6723 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 -0.03 -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 0.19 -0.17 0.24 0.04 -0.03 0.05 6 1 0.14 0.13 0.18 -0.19 -0.17 -0.24 0.03 0.03 0.04 7 1 0.04 -0.30 -0.02 -0.04 0.28 0.02 0.01 -0.05 -0.01 8 1 0.04 0.30 -0.02 0.04 0.28 -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 0.02 -0.03 0.04 0.08 -0.08 0.11 -0.28 0.30 -0.40 11 1 0.00 0.02 0.02 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 0.00 -0.02 0.02 -0.02 0.08 -0.12 -0.05 0.22 -0.33 14 1 -0.16 0.18 -0.52 -0.14 0.16 -0.45 0.00 0.00 -0.01 15 1 -0.16 -0.18 -0.52 0.14 0.16 0.46 0.00 0.00 -0.02 16 1 0.02 0.03 0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 37 38 39 A A A Frequencies -- 3174.5427 3183.4043 3187.2261 Red. masses -- 1.0851 1.0858 1.0508 Frc consts -- 6.4429 6.4833 6.2891 IR Inten -- 12.3743 42.1737 18.2909 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 0.43 -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 0.00 -0.05 0.05 -0.07 -0.19 0.18 -0.28 11 1 0.00 -0.01 -0.02 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 -0.02 0.03 0.01 -0.02 0.04 0.09 -0.28 0.49 14 1 0.08 -0.08 0.26 -0.07 0.07 -0.22 0.02 -0.03 0.06 15 1 -0.08 -0.08 -0.25 -0.07 -0.07 -0.22 0.02 0.03 0.06 16 1 0.00 0.01 0.01 -0.05 -0.05 -0.07 -0.19 -0.18 -0.29 40 41 42 A A A Frequencies -- 3195.8820 3197.8399 3198.5364 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3560 6.3319 IR Inten -- 2.1731 4.4215 40.7086 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 0.47 0.07 -0.06 0.61 0.09 0.04 -0.36 -0.05 8 1 0.05 0.45 -0.07 -0.07 -0.60 0.09 -0.04 -0.38 0.05 9 6 -0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.01 10 1 0.14 -0.14 0.21 -0.05 0.04 -0.06 0.18 -0.18 0.27 11 1 -0.05 -0.17 -0.29 0.01 0.03 0.06 -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 0.05 -0.16 0.29 0.01 -0.02 0.04 0.06 -0.19 0.34 14 1 0.07 -0.10 0.25 -0.08 0.12 -0.29 -0.06 0.09 -0.22 15 1 -0.08 -0.11 -0.26 -0.08 -0.13 -0.29 0.06 0.09 0.21 16 1 -0.14 -0.14 -0.21 -0.04 -0.03 -0.05 -0.18 -0.18 -0.27 ------------------- - 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 -- 412.36474 467.74532 735.37037 X 0.99964 0.00068 0.02694 Y -0.00068 1.00000 -0.00005 Z -0.02694 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37657 3.85838 2.45419 1 imaginary frequencies ignored. Zero-point vibrational energy 371827.2 (Joules/Mol) 88.86884 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.74 354.80 391.96 560.72 607.36 (Kelvin) 727.97 905.94 986.29 1049.67 1175.20 1260.89 1318.23 1328.36 1350.27 1416.32 1428.03 1505.54 1566.13 1583.57 1584.29 1684.30 1738.53 1824.39 1947.68 1972.40 2004.32 2007.96 2135.30 2216.62 2431.13 2475.29 4524.41 4530.95 4533.05 4566.89 4567.45 4580.20 4585.70 4598.16 4600.97 4601.97 Zero-point correction= 0.141622 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.885 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.923 10.989 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207767D-51 -51.682424 -119.003179 Total V=0 0.287612D+14 13.458808 30.990050 Vib (Bot) 0.527271D-64 -64.277966 -148.005487 Vib (Bot) 1 0.137891D+01 0.139535 0.321291 Vib (Bot) 2 0.792728D+00 -0.100876 -0.232276 Vib (Bot) 3 0.708519D+00 -0.149649 -0.344579 Vib (Bot) 4 0.460754D+00 -0.336531 -0.774890 Vib (Bot) 5 0.415269D+00 -0.381670 -0.878829 Vib (Bot) 6 0.323109D+00 -0.490651 -1.129765 Vib (V=0) 0.729903D+01 0.863265 1.987742 Vib (V=0) 1 0.196676D+01 0.293751 0.676388 Vib (V=0) 2 0.143724D+01 0.157529 0.362724 Vib (V=0) 3 0.136718D+01 0.135825 0.312749 Vib (V=0) 4 0.117992D+01 0.071853 0.165449 Vib (V=0) 5 0.114996D+01 0.060683 0.139727 Vib (V=0) 6 0.109531D+01 0.039539 0.091042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134817D+06 5.129745 11.811674 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038431 0.000009311 0.000000293 2 6 0.000004942 0.000006561 0.000015568 3 6 0.000000648 0.000015720 -0.000004178 4 6 0.000012258 -0.000040451 -0.000005882 5 1 0.000011143 0.000000856 -0.000009700 6 1 0.000012992 0.000006358 0.000010690 7 1 0.000008412 -0.000005687 0.000007210 8 1 -0.000007284 -0.000003160 -0.000003403 9 6 -0.000024103 0.000051923 -0.000031418 10 1 -0.000006294 -0.000003281 0.000005226 11 1 0.000001979 -0.000004909 0.000012418 12 6 0.000023410 -0.000029804 0.000006457 13 1 -0.000000775 -0.000005528 0.000000827 14 1 0.000005810 -0.000003185 -0.000003787 15 1 -0.000000078 0.000005652 -0.000003988 16 1 -0.000004630 -0.000000377 0.000003667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051923 RMS 0.000015074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039574 RMS 0.000006751 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 --- -0.07700 0.00149 0.00799 0.00964 0.01080 Eigenvalues --- 0.01569 0.01631 0.01872 0.01954 0.02012 Eigenvalues --- 0.02433 0.02751 0.02885 0.03850 0.04014 Eigenvalues --- 0.04526 0.04718 0.05154 0.05738 0.06153 Eigenvalues --- 0.06521 0.06896 0.07260 0.08096 0.09818 Eigenvalues --- 0.11510 0.11601 0.15188 0.30394 0.32570 Eigenvalues --- 0.32808 0.34625 0.35412 0.35802 0.35986 Eigenvalues --- 0.36123 0.36424 0.37027 0.45347 0.59567 Eigenvalues --- 0.60196 0.72192 Eigenvectors required to have negative eigenvalues: R5 R10 D42 D38 R14 1 -0.54487 -0.44082 0.21321 -0.21269 -0.19898 D37 R7 D33 R17 R11 1 -0.16669 -0.15715 0.14846 0.14785 -0.14042 Angle between quadratic step and forces= 68.31 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019591 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 0.00001 0.00000 -0.00002 -0.00002 2.61134 R2 2.64089 -0.00002 0.00000 -0.00004 -0.00004 2.64085 R3 2.08220 -0.00001 0.00000 -0.00002 -0.00002 2.08218 R4 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R5 4.00429 0.00000 0.00000 0.00054 0.00054 4.00483 R6 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08015 R7 4.51769 0.00000 0.00000 0.00034 0.00034 4.51803 R8 2.61133 0.00001 0.00000 0.00001 0.00001 2.61134 R9 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R10 4.00509 0.00000 0.00000 -0.00026 -0.00026 4.00483 R11 4.51829 0.00000 0.00000 -0.00026 -0.00026 4.51803 R12 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R13 2.08219 -0.00001 0.00000 -0.00001 -0.00001 2.08218 R14 4.86963 -0.00001 0.00000 -0.00072 -0.00072 4.86891 R15 2.07913 0.00000 0.00000 -0.00002 -0.00002 2.07911 R16 2.07798 0.00001 0.00000 0.00003 0.00003 2.07801 R17 2.61329 0.00004 0.00000 0.00004 0.00004 2.61333 R18 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R19 2.07914 -0.00001 0.00000 -0.00003 -0.00003 2.07911 A1 2.11507 -0.00001 0.00000 -0.00001 -0.00001 2.11507 A2 2.08828 -0.00001 0.00000 -0.00008 -0.00008 2.08820 A3 2.06626 0.00001 0.00000 0.00009 0.00009 2.06635 A4 2.09446 0.00000 0.00000 -0.00008 -0.00008 2.09438 A5 1.73378 0.00000 0.00000 0.00001 0.00001 1.73379 A6 2.11604 0.00000 0.00000 0.00011 0.00011 2.11615 A7 2.20897 0.00000 0.00000 -0.00005 -0.00005 2.20893 A8 1.77376 0.00000 0.00000 0.00016 0.00016 1.77392 A9 2.00264 0.00000 0.00000 0.00000 0.00000 2.00265 A10 1.54161 0.00000 0.00000 0.00025 0.00025 1.54186 A11 1.55132 0.00000 0.00000 -0.00025 -0.00025 1.55107 A12 1.26914 0.00000 0.00000 -0.00029 -0.00029 1.26885 A13 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A14 1.73387 -0.00001 0.00000 -0.00007 -0.00007 1.73379 A15 2.20896 -0.00001 0.00000 -0.00004 -0.00004 2.20893 A16 2.11612 0.00000 0.00000 0.00003 0.00003 2.11615 A17 1.54216 0.00000 0.00000 -0.00030 -0.00030 1.54186 A18 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 A19 1.55080 0.00001 0.00000 0.00027 0.00027 1.55107 A20 1.26858 0.00000 0.00000 0.00027 0.00027 1.26885 A21 2.11497 0.00002 0.00000 0.00010 0.00010 2.11507 A22 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A23 2.08834 -0.00002 0.00000 -0.00014 -0.00014 2.08820 A24 1.58557 0.00001 0.00000 0.00021 0.00021 1.58578 A25 1.91876 0.00000 0.00000 0.00008 0.00008 1.91884 A26 1.37970 0.00000 0.00000 -0.00008 -0.00008 1.37962 A27 1.32921 0.00001 0.00000 0.00016 0.00016 1.32938 A28 2.34776 0.00000 0.00000 0.00017 0.00017 2.34793 A29 2.01200 0.00000 0.00000 0.00000 0.00000 2.01199 A30 2.09420 0.00000 0.00000 0.00004 0.00004 2.09424 A31 2.09470 -0.00001 0.00000 -0.00015 -0.00015 2.09455 A32 1.91891 -0.00001 0.00000 -0.00007 -0.00007 1.91884 A33 1.58595 0.00000 0.00000 -0.00017 -0.00017 1.58578 A34 2.09450 0.00000 0.00000 0.00005 0.00005 2.09455 A35 2.09418 0.00000 0.00000 0.00006 0.00006 2.09424 A36 2.01198 0.00000 0.00000 0.00002 0.00002 2.01199 D1 2.95140 0.00000 0.00000 -0.00015 -0.00015 2.95126 D2 1.04341 0.00000 0.00000 -0.00032 -0.00032 1.04308 D3 -0.60413 0.00000 0.00000 -0.00006 -0.00006 -0.60419 D4 0.98394 0.00000 0.00000 -0.00041 -0.00041 0.98353 D5 -0.01107 0.00000 0.00000 -0.00016 -0.00016 -0.01123 D6 -1.91907 0.00000 0.00000 -0.00033 -0.00033 -1.91940 D7 2.71658 0.00000 0.00000 -0.00007 -0.00007 2.71651 D8 -1.97853 0.00000 0.00000 -0.00042 -0.00042 -1.97895 D9 -0.00035 0.00001 0.00000 0.00035 0.00035 0.00000 D10 -2.96525 0.00001 0.00000 0.00058 0.00058 -2.96467 D11 2.96432 0.00000 0.00000 0.00034 0.00034 2.96467 D12 -0.00058 0.00001 0.00000 0.00058 0.00058 0.00000 D13 -0.90493 0.00000 0.00000 0.00018 0.00018 -0.90475 D14 1.23341 0.00000 0.00000 0.00015 0.00015 1.23356 D15 -3.05957 0.00000 0.00000 0.00021 0.00021 -3.05936 D16 -0.92123 0.00000 0.00000 0.00018 0.00018 -0.92105 D17 1.21563 0.00000 0.00000 0.00025 0.00025 1.21588 D18 -2.92921 0.00000 0.00000 0.00022 0.00022 -2.92900 D19 -2.95133 0.00000 0.00000 0.00007 0.00007 -2.95126 D20 0.01138 0.00000 0.00000 -0.00015 -0.00015 0.01123 D21 -1.04276 0.00000 0.00000 -0.00032 -0.00032 -1.04308 D22 1.91994 -0.00001 0.00000 -0.00054 -0.00054 1.91940 D23 -0.98312 0.00000 0.00000 -0.00042 -0.00042 -0.98353 D24 1.97959 0.00000 0.00000 -0.00064 -0.00064 1.97895 D25 0.60422 0.00000 0.00000 -0.00003 -0.00003 0.60419 D26 -2.71626 0.00000 0.00000 -0.00026 -0.00026 -2.71651 D27 -1.23373 0.00000 0.00000 0.00017 0.00017 -1.23356 D28 0.90463 -0.00001 0.00000 0.00012 0.00012 0.90475 D29 2.92890 0.00000 0.00000 0.00009 0.00009 2.92900 D30 -1.21593 -0.00001 0.00000 0.00004 0.00004 -1.21588 D31 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D32 -1.80086 0.00000 0.00000 0.00009 0.00009 -1.80077 D33 1.78587 0.00000 0.00000 -0.00025 -0.00025 1.78562 D34 0.04829 0.00000 0.00000 -0.00014 -0.00014 0.04815 D35 -1.75272 0.00000 0.00000 0.00010 0.00010 -1.75262 D36 1.83401 0.00000 0.00000 -0.00024 -0.00024 1.83377 D37 -1.78542 0.00000 0.00000 -0.00020 -0.00020 -1.78562 D38 2.69676 0.00000 0.00000 0.00004 0.00004 2.69679 D39 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D40 1.80068 0.00000 0.00000 0.00009 0.00009 1.80077 D41 -0.00033 0.00000 0.00000 0.00033 0.00033 0.00000 D42 -2.69679 0.00000 0.00000 -0.00001 -0.00001 -2.69679 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000937 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-2.773314D-08 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) 1.1019 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.119 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1008 -DE/DX = 0.0 ! ! R7 R(2,16) 2.3907 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R10 R(3,9) 2.1194 -DE/DX = 0.0 ! ! R11 R(3,10) 2.391 -DE/DX = 0.0 ! ! R12 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R13 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R14 R(7,9) 2.5769 -DE/DX = 0.0 ! ! R15 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R17 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0996 -DE/DX = 0.0 ! ! R19 R(12,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1849 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6495 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.3881 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0038 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.3384 -DE/DX = 0.0 ! ! A6 A(1,2,14) 121.2401 -DE/DX = 0.0 ! ! A7 A(1,2,16) 126.5648 -DE/DX = 0.0 ! ! A8 A(8,2,12) 101.6289 -DE/DX = 0.0 ! ! A9 A(8,2,14) 114.743 -DE/DX = 0.0 ! ! A10 A(8,2,16) 88.328 -DE/DX = 0.0 ! ! A11 A(12,2,14) 88.8841 -DE/DX = 0.0 ! ! A12 A(14,2,16) 72.7166 -DE/DX = 0.0 ! ! A13 A(4,3,7) 119.9983 -DE/DX = 0.0 ! ! A14 A(4,3,9) 99.3432 -DE/DX = 0.0 ! ! A15 A(4,3,10) 126.5644 -DE/DX = 0.0 ! ! A16 A(4,3,15) 121.2445 -DE/DX = 0.0 ! ! A17 A(7,3,10) 88.3594 -DE/DX = 0.0 ! ! A18 A(7,3,15) 114.7436 -DE/DX = 0.0 ! ! A19 A(9,3,15) 88.8544 -DE/DX = 0.0 ! ! A20 A(10,3,15) 72.6843 -DE/DX = 0.0 ! ! A21 A(1,4,3) 121.1789 -DE/DX = 0.0 ! ! A22 A(1,4,6) 118.3925 -DE/DX = 0.0 ! ! A23 A(3,4,6) 119.653 -DE/DX = 0.0 ! ! A24 A(3,9,11) 90.8465 -DE/DX = 0.0 ! ! A25 A(3,9,12) 109.9371 -DE/DX = 0.0 ! ! A26 A(7,9,10) 79.0509 -DE/DX = 0.0 ! ! A27 A(7,9,11) 76.1583 -DE/DX = 0.0 ! ! A28 A(7,9,12) 134.5166 -DE/DX = 0.0 ! ! A29 A(10,9,11) 115.279 -DE/DX = 0.0 ! ! A30 A(10,9,12) 119.9889 -DE/DX = 0.0 ! ! A31 A(11,9,12) 120.0175 -DE/DX = 0.0 ! ! A32 A(2,12,9) 109.9457 -DE/DX = 0.0 ! ! A33 A(2,12,13) 90.8682 -DE/DX = 0.0 ! ! A34 A(9,12,13) 120.0061 -DE/DX = 0.0 ! ! A35 A(9,12,16) 119.9874 -DE/DX = 0.0 ! ! A36 A(13,12,16) 115.2778 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.103 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7829 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) -34.614 -DE/DX = 0.0 ! ! D4 D(4,1,2,16) 56.3758 -DE/DX = 0.0 ! ! D5 D(5,1,2,8) -0.6344 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) -109.9545 -DE/DX = 0.0 ! ! D7 D(5,1,2,14) 155.6486 -DE/DX = 0.0 ! ! D8 D(5,1,2,16) -113.3617 -DE/DX = 0.0 ! ! D9 D(2,1,4,3) -0.0201 -DE/DX = 0.0 ! ! D10 D(2,1,4,6) -169.8963 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 169.8432 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -0.033 -DE/DX = 0.0 ! ! D13 D(1,2,12,9) -51.8487 -DE/DX = 0.0 ! ! D14 D(1,2,12,13) 70.6693 -DE/DX = 0.0 ! ! D15 D(8,2,12,9) -175.3005 -DE/DX = 0.0 ! ! D16 D(8,2,12,13) -52.7825 -DE/DX = 0.0 ! ! D17 D(14,2,12,9) 69.6505 -DE/DX = 0.0 ! ! D18 D(14,2,12,13) -167.8315 -DE/DX = 0.0 ! ! D19 D(7,3,4,1) -169.0985 -DE/DX = 0.0 ! ! D20 D(7,3,4,6) 0.652 -DE/DX = 0.0 ! ! D21 D(9,3,4,1) -59.746 -DE/DX = 0.0 ! ! D22 D(9,3,4,6) 110.0045 -DE/DX = 0.0 ! ! D23 D(10,3,4,1) -56.3285 -DE/DX = 0.0 ! ! D24 D(10,3,4,6) 113.422 -DE/DX = 0.0 ! ! D25 D(15,3,4,1) 34.6194 -DE/DX = 0.0 ! ! D26 D(15,3,4,6) -155.6301 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -70.6874 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 51.8314 -DE/DX = 0.0 ! ! D29 D(15,3,9,11) 167.8138 -DE/DX = 0.0 ! ! D30 D(15,3,9,12) -69.6674 -DE/DX = 0.0 ! ! D31 D(3,9,12,2) 0.0084 -DE/DX = 0.0 ! ! D32 D(3,9,12,13) -103.1818 -DE/DX = 0.0 ! ! D33 D(3,9,12,16) 102.3226 -DE/DX = 0.0 ! ! D34 D(7,9,12,2) 2.7666 -DE/DX = 0.0 ! ! D35 D(7,9,12,13) -100.4236 -DE/DX = 0.0 ! ! D36 D(7,9,12,16) 105.0808 -DE/DX = 0.0 ! ! D37 D(10,9,12,2) -102.2969 -DE/DX = 0.0 ! ! D38 D(10,9,12,13) 154.5129 -DE/DX = 0.0 ! ! D39 D(10,9,12,16) 0.0173 -DE/DX = 0.0 ! ! D40 D(11,9,12,2) 103.1713 -DE/DX = 0.0 ! ! D41 D(11,9,12,13) -0.0189 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 4 16:07:57 2012.