Entering Link 1 = C:\G09W\l1.exe PID= 5656. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Week 2\cyclohexen e_ts.chk ------------------------------------------------------------------ # opt=(calcfc,ts,noeigen,maxcycle=1000) freq am1 geom=connectivity ------------------------------------------------------------------ 1/5=1,6=1000,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,6=1000,10=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=1,6=1000,11=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; -------------- cyclohexene_ts -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.40664 0.32092 0.64279 C 0.9152 0.3897 0.56502 H -1.04582 1.2129 0.68772 H 1.45958 1.34323 0.54035 C -1.16997 -1.01614 0.67739 C 1.81147 -0.86103 0.50199 C -0.15081 -1.72632 2.49314 C 1.38497 -1.68326 2.38767 H 2.8446 -0.59554 0.41793 H 1.50815 -1.51773 -0.28646 H -0.95247 -1.62761 -0.17331 H -2.21982 -0.87808 0.8312 H 1.79034 -1.06379 3.16021 H 1.78722 -2.67226 2.45815 H -0.45295 -2.73502 2.68321 H -0.45478 -1.11573 3.31758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.54 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.54 calculate D2E/DX2 analytically ! ! R6 R(5,7) 2.2 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,8) 2.1009 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.07 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.54 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.07 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.07 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7159 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 122.718 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 122.718 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 122.7159 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 114.5661 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 93.9676 calculate D2E/DX2 analytically ! ! A8 A(1,5,11) 112.1814 calculate D2E/DX2 analytically ! ! A9 A(1,5,12) 112.1814 calculate D2E/DX2 analytically ! ! A10 A(7,5,11) 112.1814 calculate D2E/DX2 analytically ! ! A11 A(7,5,12) 112.1814 calculate D2E/DX2 analytically ! ! A12 A(11,5,12) 112.7973 calculate D2E/DX2 analytically ! ! A13 A(2,6,8) 99.3793 calculate D2E/DX2 analytically ! ! A14 A(2,6,9) 111.3234 calculate D2E/DX2 analytically ! ! A15 A(2,6,10) 111.3234 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 111.3234 calculate D2E/DX2 analytically ! ! A17 A(8,6,10) 111.3234 calculate D2E/DX2 analytically ! ! A18 A(9,6,10) 111.599 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 113.3552 calculate D2E/DX2 analytically ! ! A20 A(5,7,15) 108.67 calculate D2E/DX2 analytically ! ! A21 A(5,7,16) 108.67 calculate D2E/DX2 analytically ! ! A22 A(8,7,15) 108.67 calculate D2E/DX2 analytically ! ! A23 A(8,7,16) 108.67 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 108.716 calculate D2E/DX2 analytically ! ! A25 A(6,8,7) 105.9544 calculate D2E/DX2 analytically ! ! A26 A(6,8,13) 110.1544 calculate D2E/DX2 analytically ! ! A27 A(6,8,14) 110.1544 calculate D2E/DX2 analytically ! ! A28 A(7,8,13) 110.1544 calculate D2E/DX2 analytically ! ! A29 A(7,8,14) 110.1544 calculate D2E/DX2 analytically ! ! A30 A(13,8,14) 110.1899 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0016 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.9988 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -179.9998 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 58.8571 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) -57.0537 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,12) 174.7679 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -121.1441 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,11) 122.9451 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,12) -5.2333 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,8) -64.0371 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,9) 178.5679 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,10) 53.3579 calculate D2E/DX2 analytically ! ! D14 D(4,2,6,8) 115.9625 calculate D2E/DX2 analytically ! ! D15 D(4,2,6,9) -1.4325 calculate D2E/DX2 analytically ! ! D16 D(4,2,6,10) -126.6425 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,8) -53.2835 calculate D2E/DX2 analytically ! ! D18 D(1,5,7,15) -174.2115 calculate D2E/DX2 analytically ! ! D19 D(1,5,7,16) 67.6445 calculate D2E/DX2 analytically ! ! D20 D(11,5,7,8) 62.6273 calculate D2E/DX2 analytically ! ! D21 D(11,5,7,15) -58.3007 calculate D2E/DX2 analytically ! ! D22 D(11,5,7,16) -176.4447 calculate D2E/DX2 analytically ! ! D23 D(12,5,7,8) -169.1943 calculate D2E/DX2 analytically ! ! D24 D(12,5,7,15) 69.8777 calculate D2E/DX2 analytically ! ! D25 D(12,5,7,16) -48.2663 calculate D2E/DX2 analytically ! ! D26 D(2,6,8,7) 50.3521 calculate D2E/DX2 analytically ! ! D27 D(2,6,8,13) -68.7689 calculate D2E/DX2 analytically ! ! D28 D(2,6,8,14) 169.4731 calculate D2E/DX2 analytically ! ! D29 D(9,6,8,7) 167.7471 calculate D2E/DX2 analytically ! ! D30 D(9,6,8,13) 48.6261 calculate D2E/DX2 analytically ! ! D31 D(9,6,8,14) -73.1319 calculate D2E/DX2 analytically ! ! D32 D(10,6,8,7) -67.0428 calculate D2E/DX2 analytically ! ! D33 D(10,6,8,13) 173.8362 calculate D2E/DX2 analytically ! ! D34 D(10,6,8,14) 52.0781 calculate D2E/DX2 analytically ! ! D35 D(5,7,8,6) 2.1932 calculate D2E/DX2 analytically ! ! D36 D(5,7,8,13) 121.3142 calculate D2E/DX2 analytically ! ! D37 D(5,7,8,14) -116.9278 calculate D2E/DX2 analytically ! ! D38 D(15,7,8,6) 123.1212 calculate D2E/DX2 analytically ! ! D39 D(15,7,8,13) -117.7578 calculate D2E/DX2 analytically ! ! D40 D(15,7,8,14) 4.0002 calculate D2E/DX2 analytically ! ! D41 D(16,7,8,6) -118.7349 calculate D2E/DX2 analytically ! ! D42 D(16,7,8,13) 0.3861 calculate D2E/DX2 analytically ! ! D43 D(16,7,8,14) 122.1441 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 -0.406640 0.320922 0.642787 2 6 0 0.915205 0.389701 0.565019 3 1 0 -1.045822 1.212896 0.687720 4 1 0 1.459582 1.343235 0.540346 5 6 0 -1.169974 -1.016137 0.677389 6 6 0 1.811470 -0.861033 0.501986 7 6 0 -0.150815 -1.726315 2.493143 8 6 0 1.384965 -1.683260 2.387665 9 1 0 2.844595 -0.595542 0.417931 10 1 0 1.508146 -1.517731 -0.286457 11 1 0 -0.952467 -1.627611 -0.173310 12 1 0 -2.219822 -0.878075 0.831199 13 1 0 1.790340 -1.063789 3.160212 14 1 0 1.787215 -2.672263 2.458150 15 1 0 -0.452948 -2.735023 2.683208 16 1 0 -0.454776 -1.115726 3.317575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 2.130353 1.098263 2.513117 0.000000 5 C 1.540000 2.517335 2.232511 3.535531 0.000000 6 C 2.517311 1.540000 3.535505 2.232508 2.990623 7 C 2.771361 3.054765 3.563643 3.978559 2.200000 8 C 3.204870 2.799979 4.145631 3.546523 3.146079 9 H 3.385410 2.171379 4.298672 2.385812 4.044871 10 H 2.812569 2.171379 3.863689 2.978436 2.890142 11 H 2.181908 2.846555 2.969607 3.892712 1.070000 12 H 2.181908 3.392124 2.402295 4.307764 1.070000 13 H 3.616846 3.100568 4.397763 3.573074 3.863953 14 H 4.131307 3.704048 5.123961 4.462010 3.828685 15 H 3.674815 4.015279 4.463131 4.988168 2.737153 16 H 3.036572 3.423409 3.562015 4.174238 2.737153 6 7 8 9 10 6 C 0.000000 7 C 2.926428 0.000000 8 C 2.100892 1.540000 0.000000 9 H 1.070000 3.815447 2.682071 0.000000 10 H 1.070000 3.243738 2.682071 1.769941 0.000000 11 H 2.946695 2.786101 3.467748 3.978996 2.465662 12 H 4.044748 2.786101 4.008167 5.089100 3.944117 13 H 2.666031 2.156850 1.070000 2.975032 3.487868 14 H 2.666031 2.156850 1.070000 3.097308 2.990601 15 H 3.660212 1.070000 2.138101 4.536811 3.761197 16 H 3.623297 1.070000 2.138101 4.423164 4.123557 11 12 13 14 15 11 H 0.000000 12 H 1.782423 0.000000 13 H 4.353533 4.641140 0.000000 14 H 3.939764 4.682139 1.755018 0.000000 15 H 3.104122 3.162284 2.837762 2.252314 0.000000 16 H 3.563145 3.058420 2.251223 2.861458 1.739122 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 1.445337 -0.224164 -0.388336 2 6 0 0.984810 1.019189 -0.382048 3 1 0 2.249172 -0.556040 -1.059080 4 1 0 1.376264 1.800577 -1.047164 5 6 0 0.896431 -1.319839 0.544294 6 6 0 -0.142317 1.484555 0.558494 7 6 0 -1.161758 -1.147702 -0.213480 8 6 0 -1.710325 0.290602 -0.169227 9 1 0 -0.353037 2.525456 0.428021 10 1 0 0.081839 1.252937 1.578791 11 1 0 0.971166 -1.046754 1.576156 12 1 0 1.324359 -2.278398 0.337067 13 1 0 -1.990538 0.608694 -1.151672 14 1 0 -2.551244 0.344324 0.490218 15 1 0 -1.797357 -1.774996 0.375940 16 1 0 -1.183695 -1.491644 -1.226457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0893899 3.4736996 2.2561835 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 138.8013025702 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.193661168537 A.U. after 13 cycles Convg = 0.4153D-08 -V/T = 1.0091 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=1.53D-02 Max=9.74D-02 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.20D-03 Max=2.35D-02 LinEq1: Iter= 2 NonCon= 48 RMS=4.07D-04 Max=4.29D-03 LinEq1: Iter= 3 NonCon= 48 RMS=6.73D-05 Max=6.27D-04 LinEq1: Iter= 4 NonCon= 48 RMS=9.65D-06 Max=7.06D-05 LinEq1: Iter= 5 NonCon= 6 RMS=1.33D-06 Max=7.62D-06 LinEq1: Iter= 6 NonCon= 0 RMS=1.81D-07 Max=1.11D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.30640 -1.14657 -1.06114 -0.91700 -0.81361 Alpha occ. eigenvalues -- -0.69018 -0.59962 -0.56037 -0.51369 -0.49012 Alpha occ. eigenvalues -- -0.48474 -0.47146 -0.44547 -0.42756 -0.42468 Alpha occ. eigenvalues -- -0.34296 -0.33291 Alpha virt. eigenvalues -- 0.02431 0.03771 0.08782 0.14824 0.15714 Alpha virt. eigenvalues -- 0.16613 0.17100 0.17362 0.18044 0.18439 Alpha virt. eigenvalues -- 0.18848 0.18977 0.19232 0.19523 0.20070 Alpha virt. eigenvalues -- 0.20973 0.22599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169939 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173860 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.882020 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880809 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124081 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124779 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169479 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.166268 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.914601 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.905702 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.901675 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909509 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.914369 0.000000 0.000000 0.000000 14 H 0.000000 0.918023 0.000000 0.000000 15 H 0.000000 0.000000 0.924461 0.000000 16 H 0.000000 0.000000 0.000000 0.920427 Mulliken atomic charges: 1 1 C -0.169939 2 C -0.173860 3 H 0.117980 4 H 0.119191 5 C -0.124081 6 C -0.124779 7 C -0.169479 8 C -0.166268 9 H 0.085399 10 H 0.094298 11 H 0.098325 12 H 0.090491 13 H 0.085631 14 H 0.081977 15 H 0.075539 16 H 0.079573 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.051959 2 C -0.054669 5 C 0.064736 6 C 0.054919 7 C -0.014367 8 C 0.001340 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.169939 2 C -0.173860 3 H 0.117980 4 H 0.119191 5 C -0.124081 6 C -0.124779 7 C -0.169479 8 C -0.166268 9 H 0.085399 10 H 0.094298 11 H 0.098325 12 H 0.090491 13 H 0.085631 14 H 0.081977 15 H 0.075539 16 H 0.079573 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.051959 2 C -0.054669 3 H 0.000000 4 H 0.000000 5 C 0.064736 6 C 0.054919 7 C -0.014367 8 C 0.001340 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 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= -0.0978 Y= -0.0619 Z= 0.0632 Tot= 0.1319 N-N= 1.388013025702D+02 E-N=-2.339534748416D+02 KE=-2.120482732546D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.378 -1.308 50.946 6.060 0.600 28.203 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 -0.047350959 -0.057383471 -0.000148253 2 6 0.051013692 -0.050475194 -0.004194406 3 1 0.000529889 0.000784323 0.002511953 4 1 -0.000402886 0.000540744 0.002206135 5 6 0.082920734 0.061021241 0.059658557 6 6 -0.065320500 0.046443745 0.072696323 7 6 0.042835724 0.016656582 -0.060156974 8 6 -0.064739058 0.026170060 -0.072660052 9 1 0.022891276 -0.000256481 0.011330598 10 1 -0.010779102 -0.024584278 -0.003932967 11 1 0.012303340 -0.022491076 -0.005268950 12 1 -0.018041515 -0.003845774 0.016239046 13 1 0.015355061 0.024284960 0.003533617 14 1 0.015053380 -0.019628077 -0.014529658 15 1 -0.017654902 -0.022842281 -0.012274014 16 1 -0.018614175 0.025604975 0.004989046 ------------------------------------------------------------------- Cartesian Forces: Max 0.082920734 RMS 0.035005559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.085309189 RMS 0.019105309 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 --- -0.03094 -0.00490 0.00003 0.00577 0.00904 Eigenvalues --- 0.01414 0.01655 0.01963 0.02694 0.03268 Eigenvalues --- 0.03349 0.03628 0.03696 0.04105 0.04294 Eigenvalues --- 0.04415 0.04517 0.04799 0.05093 0.05517 Eigenvalues --- 0.06333 0.07031 0.07313 0.10548 0.11111 Eigenvalues --- 0.11273 0.12541 0.13616 0.29042 0.29449 Eigenvalues --- 0.30586 0.36305 0.36996 0.38749 0.38851 Eigenvalues --- 0.38895 0.38928 0.42311 0.42789 0.42963 Eigenvalues --- 0.43751 0.78245 Eigenvectors required to have negative eigenvalues: R9 R6 R12 D6 D16 1 -0.66073 -0.61625 0.11939 -0.11470 0.11409 D13 D9 D39 D43 R5 1 0.11094 -0.10940 0.10314 -0.09407 0.08941 RFO step: Lambda0=6.544707904D-02 Lambda=-1.03007997D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.270 Iteration 1 RMS(Cart)= 0.03211761 RMS(Int)= 0.00211396 Iteration 2 RMS(Cart)= 0.00277222 RMS(Int)= 0.00061731 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00061731 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00902 0.00000 0.01655 0.01685 2.52246 R2 2.07542 0.00043 0.00000 0.00261 0.00261 2.07803 R3 2.91018 -0.06757 0.00000 -0.06891 -0.06878 2.84140 R4 2.07542 0.00022 0.00000 0.00352 0.00352 2.07894 R5 2.91018 -0.06517 0.00000 -0.08217 -0.08198 2.82820 R6 4.15740 -0.08390 0.00000 -0.03876 -0.03866 4.11874 R7 2.02201 0.01954 0.00000 0.01097 0.01097 2.03298 R8 2.02201 0.01954 0.00000 0.01187 0.01187 2.03387 R9 3.97011 -0.08531 0.00000 0.21885 0.21855 4.18866 R10 2.02201 0.02115 0.00000 0.00932 0.00932 2.03132 R11 2.02201 0.02104 0.00000 0.00891 0.00891 2.03092 R12 2.91018 -0.04541 0.00000 -0.07411 -0.07440 2.83578 R13 2.02201 0.02434 0.00000 0.01322 0.01322 2.03523 R14 2.02201 0.02374 0.00000 0.01292 0.01292 2.03492 R15 2.02201 0.02243 0.00000 0.00928 0.00928 2.03128 R16 2.02201 0.02284 0.00000 0.00944 0.00944 2.03145 A1 2.14180 0.00232 0.00000 -0.01274 -0.01287 2.12893 A2 2.14183 -0.00626 0.00000 0.00243 0.00268 2.14451 A3 1.99956 0.00394 0.00000 0.01031 0.01017 2.00972 A4 2.14183 0.00231 0.00000 -0.01539 -0.01556 2.12628 A5 2.14180 -0.00615 0.00000 0.00321 0.00349 2.14529 A6 1.99956 0.00384 0.00000 0.01218 0.01201 2.01157 A7 1.64004 0.00873 0.00000 0.01377 0.01421 1.65425 A8 1.95793 0.00397 0.00000 0.02065 0.02057 1.97851 A9 1.95793 0.00078 0.00000 0.01096 0.01105 1.96899 A10 1.95793 -0.01278 0.00000 -0.02875 -0.02898 1.92896 A11 1.95793 -0.00950 0.00000 -0.02944 -0.02999 1.92795 A12 1.96868 0.00806 0.00000 0.01185 0.01077 1.97946 A13 1.73450 0.00423 0.00000 -0.03571 -0.03559 1.69890 A14 1.94296 0.00212 0.00000 0.03042 0.02923 1.97219 A15 1.94296 0.00622 0.00000 0.04004 0.03828 1.98124 A16 1.94296 -0.00696 0.00000 -0.02156 -0.02117 1.92179 A17 1.94296 -0.01357 0.00000 -0.04716 -0.04674 1.89622 A18 1.94777 0.00723 0.00000 0.02709 0.02488 1.97265 A19 1.97842 -0.00552 0.00000 0.00476 0.00461 1.98303 A20 1.89665 -0.00921 0.00000 -0.03723 -0.03731 1.85934 A21 1.89665 -0.01102 0.00000 -0.03414 -0.03414 1.86251 A22 1.89665 0.00913 0.00000 0.02546 0.02548 1.92213 A23 1.89665 0.01227 0.00000 0.02856 0.02843 1.92508 A24 1.89745 0.00478 0.00000 0.01323 0.01161 1.90907 A25 1.84925 0.00790 0.00000 -0.01060 -0.01099 1.83826 A26 1.92256 -0.01195 0.00000 -0.04614 -0.04583 1.87672 A27 1.92256 -0.01102 0.00000 -0.04295 -0.04257 1.87998 A28 1.92256 0.00610 0.00000 0.03647 0.03575 1.95831 A29 1.92256 0.00267 0.00000 0.03357 0.03289 1.95545 A30 1.92318 0.00619 0.00000 0.02792 0.02500 1.94818 D1 0.00003 0.00081 0.00000 0.01230 0.01243 0.01246 D2 -3.14157 -0.00180 0.00000 0.00015 0.00047 -3.14111 D3 -3.14159 0.00398 0.00000 0.02061 0.02063 -3.12096 D4 0.00000 0.00136 0.00000 0.00846 0.00867 0.00866 D5 1.02725 -0.00261 0.00000 0.03643 0.03673 1.06398 D6 -0.99577 0.00628 0.00000 0.05608 0.05627 -0.93950 D7 3.05028 -0.00873 0.00000 0.01334 0.01332 3.06360 D8 -2.11436 0.00031 0.00000 0.04411 0.04442 -2.06995 D9 2.14580 0.00921 0.00000 0.06376 0.06395 2.20975 D10 -0.09134 -0.00580 0.00000 0.02103 0.02101 -0.07033 D11 -1.11766 0.00476 0.00000 0.01466 0.01491 -1.10275 D12 3.11660 0.00966 0.00000 0.04622 0.04713 -3.11945 D13 0.93127 -0.00610 0.00000 -0.04238 -0.04340 0.88787 D14 2.02393 0.00234 0.00000 0.00342 0.00367 2.02760 D15 -0.02500 0.00724 0.00000 0.03497 0.03589 0.01089 D16 -2.21033 -0.00851 0.00000 -0.05362 -0.05464 -2.26497 D17 -0.92997 -0.00263 0.00000 -0.00741 -0.00721 -0.93718 D18 -3.04056 -0.00412 0.00000 -0.01656 -0.01615 -3.05671 D19 1.18062 0.00157 0.00000 0.00786 0.00766 1.18828 D20 1.09305 0.00253 0.00000 0.01440 0.01425 1.10730 D21 -1.01754 0.00104 0.00000 0.00525 0.00530 -1.01224 D22 -3.07954 0.00673 0.00000 0.02967 0.02911 -3.05043 D23 -2.95300 -0.00515 0.00000 -0.01823 -0.01786 -2.97086 D24 1.21960 -0.00664 0.00000 -0.02738 -0.02680 1.19279 D25 -0.84241 -0.00095 0.00000 -0.00296 -0.00300 -0.84540 D26 0.87881 0.00300 0.00000 -0.00115 -0.00100 0.87781 D27 -1.20024 -0.00248 0.00000 -0.01389 -0.01340 -1.21364 D28 2.95786 0.00490 0.00000 0.00984 0.00970 2.96756 D29 2.92774 0.00494 0.00000 0.00645 0.00639 2.93413 D30 0.84869 -0.00054 0.00000 -0.00629 -0.00600 0.84268 D31 -1.27639 0.00684 0.00000 0.01744 0.01709 -1.25930 D32 -1.17012 -0.00105 0.00000 -0.00979 -0.00996 -1.18008 D33 3.03401 -0.00653 0.00000 -0.02253 -0.02236 3.01166 D34 0.90894 0.00085 0.00000 0.00120 0.00074 0.90967 D35 0.03828 -0.00029 0.00000 0.00225 0.00237 0.04065 D36 2.11733 -0.00670 0.00000 -0.03943 -0.04009 2.07724 D37 -2.04078 0.00683 0.00000 0.04168 0.04239 -1.99838 D38 2.14887 -0.00914 0.00000 -0.02396 -0.02412 2.12475 D39 -2.05526 -0.01555 0.00000 -0.06564 -0.06658 -2.12184 D40 0.06982 -0.00202 0.00000 0.01547 0.01591 0.08572 D41 -2.07231 0.00865 0.00000 0.02234 0.02269 -2.04963 D42 0.00674 0.00224 0.00000 -0.01934 -0.01977 -0.01303 D43 2.13182 0.01577 0.00000 0.06177 0.06271 2.19453 Item Value Threshold Converged? Maximum Force 0.085309 0.000450 NO RMS Force 0.019105 0.000300 NO Maximum Displacement 0.117439 0.001800 NO RMS Displacement 0.033530 0.001200 NO Predicted change in Energy=-9.929683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397292 0.299041 0.654715 2 6 0 0.930669 0.380093 0.546439 3 1 0 -1.031051 1.194390 0.731667 4 1 0 1.454310 1.347589 0.540750 5 6 0 -1.134698 -1.010823 0.690974 6 6 0 1.812954 -0.824097 0.439840 7 6 0 -0.152699 -1.722080 2.502106 8 6 0 1.345647 -1.694092 2.424230 9 1 0 2.857205 -0.575823 0.381768 10 1 0 1.502703 -1.517038 -0.320810 11 1 0 -0.903888 -1.653432 -0.140372 12 1 0 -2.191087 -0.890544 0.858169 13 1 0 1.779197 -1.052085 3.169410 14 1 0 1.769769 -2.681355 2.456647 15 1 0 -0.496789 -2.730088 2.661619 16 1 0 -0.496695 -1.095407 3.307413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334831 0.000000 3 H 1.099646 2.132073 0.000000 4 H 2.130932 1.100128 2.497387 0.000000 5 C 1.503605 2.494249 2.208022 3.505373 0.000000 6 C 2.488533 1.496617 3.499688 2.203413 2.964218 7 C 2.749111 3.068786 3.523032 3.981490 2.179543 8 C 3.184588 2.828524 4.105702 3.579264 3.102120 9 H 3.381071 2.156950 4.286563 2.385980 4.027422 10 H 2.803529 2.162972 3.857390 2.991775 2.869816 11 H 2.168168 2.823567 2.981058 3.877003 1.075804 12 H 2.161991 3.384826 2.389274 4.289395 1.076280 13 H 3.589754 3.106624 4.345887 3.574051 3.825589 14 H 4.101935 3.704787 5.083458 4.472423 3.787375 15 H 3.634995 4.023039 4.405868 4.993228 2.691884 16 H 2.998529 3.440559 3.487574 4.174815 2.694431 6 7 8 9 10 6 C 0.000000 7 C 2.987156 0.000000 8 C 2.216545 1.500629 0.000000 9 H 1.074930 3.856068 2.776146 0.000000 10 H 1.074715 3.278910 2.755224 1.792813 0.000000 11 H 2.899253 2.748033 3.411634 3.947112 2.417197 12 H 4.026382 2.747546 3.950535 5.080478 3.927667 13 H 2.739283 2.150909 1.074910 3.026528 3.531893 14 H 2.742040 2.148990 1.074997 3.149747 3.023446 15 H 3.728809 1.076997 2.127020 4.592152 3.790031 16 H 3.692027 1.076835 2.129004 4.480850 4.164057 11 12 13 14 15 11 H 0.000000 12 H 1.798878 0.000000 13 H 4.302931 4.596856 0.000000 14 H 3.866468 4.631470 1.778382 0.000000 15 H 3.029203 3.083342 2.872918 2.276329 0.000000 16 H 3.516308 2.985252 2.280484 2.894114 1.757621 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 1.353072 -0.481177 -0.388445 2 6 0 1.147273 0.837694 -0.387912 3 1 0 2.056980 -0.960478 -1.084151 4 1 0 1.664604 1.505879 -1.092311 5 6 0 0.639867 -1.418808 0.545907 6 6 0 0.195169 1.511860 0.549564 7 6 0 -1.351712 -0.932912 -0.194312 8 6 0 -1.657298 0.536184 -0.178098 9 1 0 0.137541 2.574404 0.397399 10 1 0 0.343912 1.242128 1.579191 11 1 0 0.734930 -1.143232 1.581463 12 1 0 0.870112 -2.452807 0.355616 13 1 0 -1.860372 0.919709 -1.161511 14 1 0 -2.446158 0.776521 0.511509 15 1 0 -2.049221 -1.463511 0.431682 16 1 0 -1.410556 -1.315657 -1.199109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0928442 3.4888054 2.2652263 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 138.9874440092 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.183650505010 A.U. after 13 cycles Convg = 0.5994D-08 -V/T = 1.0087 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 -0.040521553 -0.045953516 -0.000848824 2 6 0.043335421 -0.039098851 -0.006368518 3 1 0.001042891 0.000999121 0.003457879 4 1 -0.000657451 0.000733957 0.002979033 5 6 0.067428109 0.050439252 0.051072641 6 6 -0.053763335 0.037610138 0.061079361 7 6 0.034553395 0.012293102 -0.047803957 8 6 -0.052931134 0.021301290 -0.059494401 9 1 0.018539589 -0.002134205 0.010325310 10 1 -0.008583274 -0.021813319 -0.000330095 11 1 0.010606673 -0.020127642 -0.001592580 12 1 -0.014251447 -0.004937109 0.013658760 13 1 0.013703734 0.020659097 -0.000085748 14 1 0.013486508 -0.014472096 -0.014486217 15 1 -0.015722378 -0.017200551 -0.012794390 16 1 -0.016265747 0.021701333 0.001231745 ------------------------------------------------------------------- Cartesian Forces: Max 0.067428109 RMS 0.028861709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074878863 RMS 0.016180537 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 --- -0.03887 -0.00184 0.00003 0.00580 0.00904 Eigenvalues --- 0.01415 0.01655 0.01963 0.02694 0.03267 Eigenvalues --- 0.03349 0.03624 0.03700 0.04103 0.04289 Eigenvalues --- 0.04417 0.04505 0.04797 0.05084 0.05504 Eigenvalues --- 0.06329 0.07029 0.07320 0.10548 0.11109 Eigenvalues --- 0.11247 0.12519 0.13614 0.29125 0.29458 Eigenvalues --- 0.30608 0.36305 0.36996 0.38749 0.38851 Eigenvalues --- 0.38895 0.38927 0.42311 0.42785 0.42953 Eigenvalues --- 0.43739 0.78175 Eigenvectors required to have negative eigenvalues: R9 R6 D16 D6 R12 1 -0.67246 -0.58797 0.12392 -0.12119 0.11990 D13 D9 D39 D43 R5 1 0.11915 -0.11828 0.11597 -0.10553 0.08624 RFO step: Lambda0=5.090646687D-02 Lambda=-8.63494071D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.286 Iteration 1 RMS(Cart)= 0.03516185 RMS(Int)= 0.00201379 Iteration 2 RMS(Cart)= 0.00260014 RMS(Int)= 0.00070656 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00070656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52246 0.00947 0.00000 0.01893 0.01930 2.54176 R2 2.07803 0.00045 0.00000 0.00194 0.00194 2.07997 R3 2.84140 -0.05341 0.00000 -0.05882 -0.05859 2.78282 R4 2.07894 0.00032 0.00000 0.00317 0.00317 2.08212 R5 2.82820 -0.05115 0.00000 -0.07184 -0.07167 2.75653 R6 4.11874 -0.07396 0.00000 -0.06896 -0.06887 4.04987 R7 2.03298 0.01553 0.00000 0.00974 0.00974 2.04272 R8 2.03387 0.01556 0.00000 0.01069 0.01069 2.04456 R9 4.18866 -0.07488 0.00000 0.21711 0.21678 4.40545 R10 2.03132 0.01696 0.00000 0.00808 0.00808 2.03941 R11 2.03092 0.01678 0.00000 0.00737 0.00737 2.03828 R12 2.83578 -0.03585 0.00000 -0.06770 -0.06805 2.76773 R13 2.03523 0.01923 0.00000 0.01167 0.01167 2.04689 R14 2.03492 0.01875 0.00000 0.01139 0.01139 2.04631 R15 2.03128 0.01781 0.00000 0.00767 0.00767 2.03896 R16 2.03145 0.01818 0.00000 0.00785 0.00785 2.03930 A1 2.12893 0.00146 0.00000 -0.01233 -0.01256 2.11636 A2 2.14451 -0.00549 0.00000 0.00125 0.00167 2.14618 A3 2.00972 0.00401 0.00000 0.01102 0.01078 2.02051 A4 2.12628 0.00147 0.00000 -0.01580 -0.01600 2.11027 A5 2.14529 -0.00545 0.00000 0.00359 0.00394 2.14923 A6 2.01157 0.00396 0.00000 0.01208 0.01188 2.02344 A7 1.65425 0.00791 0.00000 0.02040 0.02097 1.67522 A8 1.97851 0.00428 0.00000 0.02061 0.02063 1.99913 A9 1.96899 0.00129 0.00000 0.01096 0.01109 1.98008 A10 1.92896 -0.01241 0.00000 -0.03269 -0.03306 1.89589 A11 1.92795 -0.00877 0.00000 -0.03180 -0.03245 1.89550 A12 1.97946 0.00630 0.00000 0.00940 0.00814 1.98760 A13 1.69890 0.00334 0.00000 -0.03679 -0.03660 1.66230 A14 1.97219 0.00226 0.00000 0.02860 0.02727 1.99946 A15 1.98124 0.00588 0.00000 0.03882 0.03661 2.01785 A16 1.92179 -0.00599 0.00000 -0.01935 -0.01896 1.90283 A17 1.89622 -0.01300 0.00000 -0.05206 -0.05151 1.84470 A18 1.97265 0.00544 0.00000 0.02451 0.02210 1.99475 A19 1.98303 -0.00431 0.00000 0.00563 0.00535 1.98838 A20 1.85934 -0.00879 0.00000 -0.03929 -0.03924 1.82010 A21 1.86251 -0.01031 0.00000 -0.03426 -0.03420 1.82831 A22 1.92213 0.00811 0.00000 0.02555 0.02553 1.94765 A23 1.92508 0.01088 0.00000 0.02809 0.02797 1.95305 A24 1.90907 0.00357 0.00000 0.01097 0.00926 1.91833 A25 1.83826 0.00721 0.00000 -0.00944 -0.00987 1.82839 A26 1.87672 -0.01125 0.00000 -0.04984 -0.04937 1.82736 A27 1.87998 -0.01065 0.00000 -0.04696 -0.04649 1.83349 A28 1.95831 0.00582 0.00000 0.03635 0.03536 1.99367 A29 1.95545 0.00286 0.00000 0.03404 0.03315 1.98860 A30 1.94818 0.00457 0.00000 0.02528 0.02186 1.97003 D1 0.01246 0.00090 0.00000 0.01392 0.01403 0.02649 D2 -3.14111 -0.00200 0.00000 0.00121 0.00151 -3.13959 D3 -3.12096 0.00432 0.00000 0.02418 0.02414 -3.09682 D4 0.00866 0.00141 0.00000 0.01146 0.01163 0.02029 D5 1.06398 -0.00245 0.00000 0.03624 0.03655 1.10053 D6 -0.93950 0.00622 0.00000 0.05660 0.05674 -0.88277 D7 3.06360 -0.00795 0.00000 0.01390 0.01392 3.07752 D8 -2.06995 0.00076 0.00000 0.04595 0.04625 -2.02370 D9 2.20975 0.00943 0.00000 0.06631 0.06644 2.27619 D10 -0.07033 -0.00474 0.00000 0.02361 0.02362 -0.04671 D11 -1.10275 0.00504 0.00000 0.02104 0.02129 -1.08146 D12 -3.11945 0.00931 0.00000 0.05279 0.05368 -3.06578 D13 0.88787 -0.00604 0.00000 -0.04499 -0.04605 0.84182 D14 2.02760 0.00230 0.00000 0.00892 0.00917 2.03677 D15 0.01089 0.00657 0.00000 0.04067 0.04156 0.05245 D16 -2.26497 -0.00877 0.00000 -0.05711 -0.05817 -2.32314 D17 -0.93718 -0.00235 0.00000 -0.00738 -0.00723 -0.94440 D18 -3.05671 -0.00375 0.00000 -0.01560 -0.01520 -3.07191 D19 1.18828 0.00141 0.00000 0.00745 0.00718 1.19545 D20 1.10730 0.00250 0.00000 0.01551 0.01524 1.12254 D21 -1.01224 0.00110 0.00000 0.00729 0.00727 -1.00496 D22 -3.05043 0.00626 0.00000 0.03034 0.02965 -3.02078 D23 -2.97086 -0.00496 0.00000 -0.01994 -0.01949 -2.99035 D24 1.19279 -0.00636 0.00000 -0.02816 -0.02747 1.16533 D25 -0.84540 -0.00120 0.00000 -0.00510 -0.00509 -0.85049 D26 0.87781 0.00260 0.00000 -0.00283 -0.00264 0.87517 D27 -1.21364 -0.00233 0.00000 -0.01533 -0.01469 -1.22833 D28 2.96756 0.00440 0.00000 0.00839 0.00820 2.97576 D29 2.93413 0.00470 0.00000 0.00484 0.00471 2.93884 D30 0.84268 -0.00023 0.00000 -0.00766 -0.00734 0.83534 D31 -1.25930 0.00650 0.00000 0.01606 0.01555 -1.24376 D32 -1.18008 -0.00118 0.00000 -0.01224 -0.01246 -1.19254 D33 3.01166 -0.00610 0.00000 -0.02474 -0.02451 2.98714 D34 0.90967 0.00062 0.00000 -0.00103 -0.00163 0.90805 D35 0.04065 -0.00036 0.00000 0.00347 0.00353 0.04418 D36 2.07724 -0.00653 0.00000 -0.04310 -0.04384 2.03340 D37 -1.99838 0.00663 0.00000 0.04771 0.04845 -1.94993 D38 2.12475 -0.00874 0.00000 -0.02493 -0.02514 2.09961 D39 -2.12184 -0.01491 0.00000 -0.07149 -0.07251 -2.19436 D40 0.08572 -0.00175 0.00000 0.01932 0.01978 0.10550 D41 -2.04963 0.00802 0.00000 0.02355 0.02387 -2.02576 D42 -0.01303 0.00184 0.00000 -0.02302 -0.02350 -0.03654 D43 2.19453 0.01501 0.00000 0.06779 0.06879 2.26332 Item Value Threshold Converged? Maximum Force 0.074879 0.000450 NO RMS Force 0.016181 0.000300 NO Maximum Displacement 0.116922 0.001800 NO RMS Displacement 0.036435 0.001200 NO Predicted change in Energy=-9.972313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386171 0.279313 0.668069 2 6 0 0.947902 0.374512 0.525500 3 1 0 -1.014584 1.176581 0.775273 4 1 0 1.449806 1.355296 0.537239 5 6 0 -1.097197 -1.009436 0.714182 6 6 0 1.819003 -0.786176 0.377968 7 6 0 -0.160685 -1.717230 2.507179 8 6 0 1.303036 -1.705429 2.457278 9 1 0 2.872748 -0.555176 0.347161 10 1 0 1.503380 -1.516493 -0.350335 11 1 0 -0.853326 -1.685900 -0.092908 12 1 0 -2.159038 -0.909077 0.895854 13 1 0 1.765125 -1.042316 3.172074 14 1 0 1.748772 -2.688175 2.447614 15 1 0 -0.547182 -2.721357 2.632096 16 1 0 -0.543333 -1.074691 3.290319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345042 0.000000 3 H 1.100675 2.134724 0.000000 4 H 2.132057 1.101808 2.482300 0.000000 5 C 1.472602 2.476559 2.188430 3.480013 0.000000 6 C 2.466215 1.458691 3.469795 2.178893 2.943996 7 C 2.723849 3.087297 3.478905 3.989330 2.143097 8 C 3.161312 2.860777 4.062817 3.616093 3.046951 9 H 3.379335 2.145031 4.277102 2.389727 4.012670 10 H 2.798654 2.156743 3.854839 3.006298 2.855399 11 H 2.158560 2.805735 2.995587 3.866571 1.080959 12 H 2.146442 3.381987 2.382076 4.275481 1.081934 13 H 3.555955 3.111207 4.288932 3.576356 3.772956 14 H 4.065802 3.703508 5.036784 4.482027 3.731285 15 H 3.589895 4.032051 4.342831 4.999548 2.628989 16 H 2.955372 3.459508 3.408190 4.178144 2.635812 6 7 8 9 10 6 C 0.000000 7 C 3.052797 0.000000 8 C 2.331261 1.464620 0.000000 9 H 1.079207 3.900995 2.870483 0.000000 10 H 1.078613 3.312822 2.821085 1.812677 0.000000 11 H 2.858771 2.690945 3.339720 3.918651 2.376769 12 H 4.013493 2.691262 3.880487 5.073971 3.916024 13 H 2.806339 2.146238 1.078971 3.073152 3.563806 14 H 2.811755 2.142967 1.079149 3.197641 3.043283 15 H 3.798007 1.083170 2.118013 4.648569 3.814629 16 H 3.761072 1.082859 2.121525 4.538908 4.199832 11 12 13 14 15 11 H 0.000000 12 H 1.812729 0.000000 13 H 4.234453 4.538500 0.000000 14 H 3.772230 4.565536 1.798322 0.000000 15 H 2.931134 2.982779 2.908182 2.303593 0.000000 16 H 3.451942 2.893336 2.311711 2.926983 1.773354 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 1.193908 -0.751674 -0.383635 2 6 0 1.303258 0.588900 -0.390202 3 1 0 1.754365 -1.373937 -1.097892 4 1 0 1.939785 1.101229 -1.129346 5 6 0 0.314817 -1.479410 0.547041 6 6 0 0.582132 1.452412 0.538294 7 6 0 -1.519962 -0.642277 -0.177981 8 6 0 -1.540943 0.822145 -0.189785 9 1 0 0.714734 2.509053 0.363328 10 1 0 0.631727 1.164952 1.576712 11 1 0 0.433643 -1.203532 1.585426 12 1 0 0.297799 -2.547740 0.376857 13 1 0 -1.632958 1.255752 -1.173500 14 1 0 -2.222730 1.256074 0.525361 15 1 0 -2.277472 -1.046467 0.482371 16 1 0 -1.638156 -1.055953 -1.171705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1291546 3.4811726 2.2720857 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 139.2105603842 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.173244340241 A.U. after 15 cycles Convg = 0.2888D-08 -V/T = 1.0082 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 -0.037550319 -0.037319798 -0.001272809 2 6 0.039200205 -0.029875661 -0.007829285 3 1 0.001508316 0.001056737 0.004514006 4 1 -0.000705640 0.000749097 0.004155446 5 6 0.051461505 0.043824231 0.038061012 6 6 -0.042860024 0.032354296 0.046030080 7 6 0.029856888 0.006911805 -0.032258599 8 6 -0.043825523 0.015036139 -0.043141722 9 1 0.014803182 -0.003358236 0.008829481 10 1 -0.006808340 -0.019629137 0.003172841 11 1 0.009411777 -0.017933782 0.001685973 12 1 -0.010997747 -0.005543182 0.011289120 13 1 0.012165363 0.017713047 -0.003290198 14 1 0.012015308 -0.010046015 -0.014597300 15 1 -0.013782213 -0.012459890 -0.013471340 16 1 -0.013892738 0.018520348 -0.001876706 ------------------------------------------------------------------- Cartesian Forces: Max 0.051461505 RMS 0.023176976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060973185 RMS 0.013271587 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 --- -0.06202 0.00003 0.00395 0.00628 0.00913 Eigenvalues --- 0.01446 0.01655 0.01963 0.02693 0.03265 Eigenvalues --- 0.03350 0.03640 0.03698 0.04096 0.04284 Eigenvalues --- 0.04417 0.04494 0.04787 0.05112 0.05463 Eigenvalues --- 0.06443 0.07025 0.07344 0.10528 0.11097 Eigenvalues --- 0.11180 0.12455 0.13609 0.29098 0.29453 Eigenvalues --- 0.30602 0.36297 0.36996 0.38749 0.38851 Eigenvalues --- 0.38895 0.38927 0.42311 0.42783 0.42943 Eigenvalues --- 0.43724 0.77883 Eigenvectors required to have negative eigenvalues: R9 R6 D16 D39 D13 1 -0.69251 -0.53660 0.13479 0.13328 0.13069 D6 D9 R12 D43 R3 1 -0.12533 -0.12503 0.12341 -0.12138 0.09143 RFO step: Lambda0=2.564401610D-02 Lambda=-7.15772392D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.03558708 RMS(Int)= 0.00209967 Iteration 2 RMS(Cart)= 0.00157137 RMS(Int)= 0.00145330 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00145329 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54176 0.01246 0.00000 0.03491 0.03522 2.57698 R2 2.07997 0.00044 0.00000 0.00311 0.00311 2.08308 R3 2.78282 -0.04239 0.00000 -0.09510 -0.09490 2.68792 R4 2.08212 0.00039 0.00000 0.00316 0.00316 2.08528 R5 2.75653 -0.03977 0.00000 -0.08928 -0.08915 2.66738 R6 4.04987 -0.05946 0.00000 0.03265 0.03256 4.08242 R7 2.04272 0.01209 0.00000 0.01265 0.01265 2.05537 R8 2.04456 0.01217 0.00000 0.01383 0.01383 2.05839 R9 4.40545 -0.06097 0.00000 0.08842 0.08831 4.49376 R10 2.03941 0.01348 0.00000 0.01422 0.01422 2.05363 R11 2.03828 0.01314 0.00000 0.01267 0.01267 2.05095 R12 2.76773 -0.02805 0.00000 -0.09329 -0.09359 2.67414 R13 2.04689 0.01491 0.00000 0.01386 0.01386 2.06076 R14 2.04631 0.01454 0.00000 0.01376 0.01376 2.06007 R15 2.03896 0.01392 0.00000 0.01320 0.01320 2.05216 R16 2.03930 0.01424 0.00000 0.01360 0.01360 2.05290 A1 2.11636 0.00075 0.00000 -0.02140 -0.02142 2.09494 A2 2.14618 -0.00462 0.00000 -0.00008 -0.00022 2.14596 A3 2.02051 0.00382 0.00000 0.02114 0.02110 2.04161 A4 2.11027 0.00072 0.00000 -0.02181 -0.02181 2.08847 A5 2.14923 -0.00457 0.00000 0.00081 0.00059 2.14982 A6 2.02344 0.00379 0.00000 0.02054 0.02053 2.04398 A7 1.67522 0.00667 0.00000 0.00316 0.00375 1.67898 A8 1.99913 0.00465 0.00000 0.04440 0.04326 2.04239 A9 1.98008 0.00177 0.00000 0.02951 0.02869 2.00877 A10 1.89589 -0.01202 0.00000 -0.07215 -0.07235 1.82355 A11 1.89550 -0.00793 0.00000 -0.04055 -0.04096 1.85454 A12 1.98760 0.00471 0.00000 0.01759 0.01296 2.00055 A13 1.66230 0.00229 0.00000 -0.01929 -0.01868 1.64362 A14 1.99946 0.00228 0.00000 0.03066 0.02906 2.02853 A15 2.01785 0.00553 0.00000 0.04668 0.04390 2.06174 A16 1.90283 -0.00492 0.00000 -0.03014 -0.03001 1.87282 A17 1.84470 -0.01244 0.00000 -0.07803 -0.07751 1.76720 A18 1.99475 0.00380 0.00000 0.02032 0.01569 2.01044 A19 1.98838 -0.00335 0.00000 -0.01163 -0.01169 1.97669 A20 1.82010 -0.00848 0.00000 -0.06665 -0.06585 1.75424 A21 1.82831 -0.00970 0.00000 -0.06150 -0.06072 1.76759 A22 1.94765 0.00726 0.00000 0.05058 0.04884 1.99650 A23 1.95305 0.00962 0.00000 0.05193 0.05015 2.00320 A24 1.91833 0.00264 0.00000 0.02443 0.01880 1.93713 A25 1.82839 0.00658 0.00000 0.00787 0.00787 1.83626 A26 1.82736 -0.01064 0.00000 -0.07190 -0.07151 1.75585 A27 1.83349 -0.01046 0.00000 -0.07262 -0.07231 1.76119 A28 1.99367 0.00544 0.00000 0.04520 0.04372 2.03739 A29 1.98860 0.00306 0.00000 0.04232 0.04106 2.02966 A30 1.97003 0.00315 0.00000 0.02267 0.01590 1.98594 D1 0.02649 0.00085 0.00000 0.00402 0.00402 0.03050 D2 -3.13959 -0.00216 0.00000 -0.01919 -0.01888 3.12471 D3 -3.09682 0.00439 0.00000 0.02671 0.02642 -3.07040 D4 0.02029 0.00138 0.00000 0.00350 0.00351 0.02380 D5 1.10053 -0.00218 0.00000 0.01899 0.01871 1.11924 D6 -0.88277 0.00647 0.00000 0.08582 0.08669 -0.79608 D7 3.07752 -0.00717 0.00000 -0.01635 -0.01728 3.06024 D8 -2.02370 0.00121 0.00000 0.04094 0.04087 -1.98283 D9 2.27619 0.00986 0.00000 0.10776 0.10885 2.38504 D10 -0.04671 -0.00378 0.00000 0.00560 0.00489 -0.04182 D11 -1.08146 0.00481 0.00000 0.00185 0.00231 -1.07915 D12 -3.06578 0.00850 0.00000 0.03739 0.03853 -3.02725 D13 0.84182 -0.00664 0.00000 -0.08500 -0.08625 0.75557 D14 2.03677 0.00190 0.00000 -0.02083 -0.02059 2.01618 D15 0.05245 0.00559 0.00000 0.01470 0.01563 0.06808 D16 -2.32314 -0.00955 0.00000 -0.10768 -0.10915 -2.43229 D17 -0.94440 -0.00208 0.00000 -0.00619 -0.00600 -0.95040 D18 -3.07191 -0.00335 0.00000 -0.01664 -0.01602 -3.08793 D19 1.19545 0.00117 0.00000 0.00882 0.00823 1.20368 D20 1.12254 0.00234 0.00000 0.02216 0.02148 1.14402 D21 -1.00496 0.00107 0.00000 0.01172 0.01146 -0.99351 D22 -3.02078 0.00559 0.00000 0.03718 0.03570 -2.98508 D23 -2.99035 -0.00459 0.00000 -0.02806 -0.02699 -3.01734 D24 1.16533 -0.00586 0.00000 -0.03850 -0.03702 1.12831 D25 -0.85049 -0.00134 0.00000 -0.01304 -0.01277 -0.86326 D26 0.87517 0.00219 0.00000 0.00289 0.00292 0.87809 D27 -1.22833 -0.00209 0.00000 -0.01878 -0.01729 -1.24562 D28 2.97576 0.00389 0.00000 0.02094 0.01982 2.99557 D29 2.93884 0.00427 0.00000 0.01929 0.01850 2.95734 D30 0.83534 -0.00001 0.00000 -0.00238 -0.00172 0.83363 D31 -1.24376 0.00597 0.00000 0.03735 0.03539 -1.20836 D32 -1.19254 -0.00138 0.00000 -0.01990 -0.01972 -1.21226 D33 2.98714 -0.00566 0.00000 -0.04157 -0.03993 2.94721 D34 0.90805 0.00032 0.00000 -0.00184 -0.00282 0.90522 D35 0.04418 -0.00048 0.00000 -0.00092 -0.00096 0.04322 D36 2.03340 -0.00659 0.00000 -0.06035 -0.06134 1.97206 D37 -1.94993 0.00657 0.00000 0.06064 0.06151 -1.88842 D38 2.09961 -0.00854 0.00000 -0.05883 -0.05999 2.03961 D39 -2.19436 -0.01465 0.00000 -0.11826 -0.12037 -2.31473 D40 0.10550 -0.00149 0.00000 0.00274 0.00247 0.10798 D41 -2.02576 0.00748 0.00000 0.04946 0.05065 -1.97511 D42 -0.03654 0.00137 0.00000 -0.00997 -0.00973 -0.04627 D43 2.26332 0.01453 0.00000 0.11102 0.11312 2.37644 Item Value Threshold Converged? Maximum Force 0.060973 0.000450 NO RMS Force 0.013272 0.000300 NO Maximum Displacement 0.104996 0.001800 NO RMS Displacement 0.035535 0.001200 NO Predicted change in Energy=-2.003973D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389176 0.257605 0.674536 2 6 0 0.962003 0.358478 0.520377 3 1 0 -0.997381 1.165684 0.818030 4 1 0 1.444686 1.349598 0.569077 5 6 0 -1.073108 -0.989091 0.708689 6 6 0 1.805913 -0.760440 0.352389 7 6 0 -0.146646 -1.713822 2.520716 8 6 0 1.267432 -1.702532 2.468364 9 1 0 2.874054 -0.560300 0.350039 10 1 0 1.482258 -1.549211 -0.319173 11 1 0 -0.801935 -1.722333 -0.047492 12 1 0 -2.140428 -0.924931 0.916499 13 1 0 1.775301 -1.008303 3.131253 14 1 0 1.753861 -2.670887 2.392052 15 1 0 -0.586981 -2.709412 2.584825 16 1 0 -0.581598 -1.045854 3.264383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363681 0.000000 3 H 1.102321 2.139945 0.000000 4 H 2.136964 1.103482 2.461604 0.000000 5 C 1.422386 2.448077 2.158876 3.439221 0.000000 6 C 2.441026 1.411517 3.432962 2.151673 2.909981 7 C 2.711775 3.086241 3.451730 3.965573 2.160326 8 C 3.131183 2.852315 4.009943 3.599195 3.013899 9 H 3.379784 2.128170 4.264510 2.395575 3.986550 10 H 2.784656 2.148206 3.848701 3.032077 2.810717 11 H 2.147522 2.786347 3.021253 3.855414 1.087653 12 H 2.126928 3.380700 2.384727 4.259955 1.089253 13 H 3.510404 3.057157 4.214852 3.497677 3.739334 14 H 4.014789 3.647911 4.976560 4.425282 3.695119 15 H 3.534335 4.009145 4.278593 4.966535 2.591469 16 H 2.905742 3.447379 3.323915 4.136265 2.603147 6 7 8 9 10 6 C 0.000000 7 C 3.069701 0.000000 8 C 2.377993 1.415092 0.000000 9 H 1.086733 3.894494 2.893653 0.000000 10 H 1.085315 3.278017 2.800004 1.833818 0.000000 11 H 2.808205 2.650503 3.257638 3.875726 2.306799 12 H 3.989847 2.677877 3.824455 5.059532 3.878204 13 H 2.790064 2.136444 1.085959 3.023759 3.504839 14 H 2.795129 2.131772 1.086346 3.143124 2.946637 15 H 3.808963 1.090507 2.113343 4.646689 3.749803 16 H 3.776424 1.090140 2.117495 4.546504 4.165902 11 12 13 14 15 11 H 0.000000 12 H 1.832128 0.000000 13 H 4.154083 4.499446 0.000000 14 H 3.658309 4.515651 1.819633 0.000000 15 H 2.819507 2.894975 2.961879 2.349081 0.000000 16 H 3.387431 2.820838 2.360954 2.975913 1.797012 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 1.113908 -0.839445 -0.372829 2 6 0 1.331935 0.506647 -0.383981 3 1 0 1.605705 -1.484176 -1.119534 4 1 0 1.978993 0.948607 -1.160936 5 6 0 0.227666 -1.472171 0.542275 6 6 0 0.721993 1.395477 0.527244 7 6 0 -1.571794 -0.518548 -0.178525 8 6 0 -1.487607 0.893947 -0.194549 9 1 0 0.887714 2.454603 0.348986 10 1 0 0.674696 1.104715 1.571816 11 1 0 0.296208 -1.170783 1.585086 12 1 0 0.089310 -2.541392 0.387039 13 1 0 -1.492877 1.372620 -1.169306 14 1 0 -2.072898 1.419394 0.554774 15 1 0 -2.303815 -0.918109 0.524114 16 1 0 -1.679644 -0.980916 -1.159845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2063028 3.5031829 2.3005536 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 139.7844861935 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.151783424848 A.U. after 14 cycles Convg = 0.7251D-08 -V/T = 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.036849596 -0.024109211 -0.001718072 2 6 0.037722802 -0.017690419 -0.008078745 3 1 0.001987086 0.000934544 0.005912192 4 1 -0.000712286 0.000467208 0.005691481 5 6 0.023914759 0.035765561 0.010990646 6 6 -0.024142312 0.027914411 0.018583767 7 6 0.027322432 -0.003331557 -0.002725435 8 6 -0.032428036 0.003097775 -0.014649289 9 1 0.009382436 -0.004507648 0.006486565 10 1 -0.004635336 -0.016082841 0.008257355 11 1 0.008158441 -0.014835344 0.006754938 12 1 -0.006491828 -0.006045268 0.008278468 13 1 0.009262891 0.013848867 -0.007739294 14 1 0.009289614 -0.003919063 -0.014786902 15 1 -0.011072741 -0.005905836 -0.014898983 16 1 -0.010708325 0.014398822 -0.006358690 ------------------------------------------------------------------- Cartesian Forces: Max 0.037722802 RMS 0.015754818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035312404 RMS 0.008881256 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 --- -0.10148 0.00003 0.00281 0.00643 0.00915 Eigenvalues --- 0.01533 0.01658 0.01960 0.02689 0.03260 Eigenvalues --- 0.03346 0.03656 0.03754 0.04072 0.04266 Eigenvalues --- 0.04405 0.04500 0.04721 0.05195 0.05366 Eigenvalues --- 0.06930 0.07021 0.07591 0.10561 0.10977 Eigenvalues --- 0.11116 0.12332 0.13599 0.29225 0.29429 Eigenvalues --- 0.30610 0.36282 0.36995 0.38749 0.38851 Eigenvalues --- 0.38894 0.38927 0.42309 0.42773 0.42934 Eigenvalues --- 0.43703 0.77145 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D16 D43 1 0.61697 0.57102 -0.16511 -0.15408 0.15245 D13 D9 D6 R12 R3 1 -0.14803 0.14300 0.13892 -0.12901 -0.09595 RFO step: Lambda0=1.151175708D-03 Lambda=-4.65267974D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.05456281 RMS(Int)= 0.00205437 Iteration 2 RMS(Cart)= 0.00155279 RMS(Int)= 0.00132530 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00132530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57698 0.02138 0.00000 0.04173 0.04188 2.61886 R2 2.08308 0.00044 0.00000 0.00063 0.00063 2.08371 R3 2.68792 -0.02556 0.00000 -0.06447 -0.06449 2.62343 R4 2.08528 0.00036 0.00000 -0.00004 -0.00004 2.08524 R5 2.66738 -0.02435 0.00000 -0.05417 -0.05399 2.61339 R6 4.08242 -0.03039 0.00000 -0.01838 -0.01861 4.06381 R7 2.05537 0.00734 0.00000 0.00981 0.00981 2.06518 R8 2.05839 0.00758 0.00000 0.00997 0.00997 2.06836 R9 4.49376 -0.03531 0.00000 -0.16278 -0.16265 4.33111 R10 2.05363 0.00838 0.00000 0.01251 0.01251 2.06613 R11 2.05095 0.00796 0.00000 0.01203 0.01203 2.06298 R12 2.67414 -0.01725 0.00000 -0.05823 -0.05839 2.61574 R13 2.06076 0.00899 0.00000 0.00940 0.00940 2.07016 R14 2.06007 0.00876 0.00000 0.00958 0.00958 2.06965 R15 2.05216 0.00846 0.00000 0.01204 0.01204 2.06420 R16 2.05290 0.00869 0.00000 0.01225 0.01225 2.06514 A1 2.09494 -0.00014 0.00000 -0.01507 -0.01502 2.07992 A2 2.14596 -0.00328 0.00000 -0.00920 -0.00964 2.13632 A3 2.04161 0.00331 0.00000 0.02327 0.02329 2.06490 A4 2.08847 -0.00017 0.00000 -0.01370 -0.01373 2.07474 A5 2.14982 -0.00305 0.00000 -0.00899 -0.00919 2.14064 A6 2.04398 0.00311 0.00000 0.02167 0.02161 2.06558 A7 1.67898 0.00342 0.00000 0.00903 0.00935 1.68833 A8 2.04239 0.00504 0.00000 0.03967 0.03803 2.08042 A9 2.00877 0.00251 0.00000 0.03175 0.03084 2.03961 A10 1.82355 -0.01159 0.00000 -0.09321 -0.09320 1.73035 A11 1.85454 -0.00584 0.00000 -0.03211 -0.03233 1.82221 A12 2.00055 0.00243 0.00000 0.01166 0.00648 2.00703 A13 1.64362 0.00108 0.00000 0.02128 0.02190 1.66553 A14 2.02853 0.00232 0.00000 0.02224 0.02178 2.05031 A15 2.06174 0.00499 0.00000 0.02945 0.02881 2.09055 A16 1.87282 -0.00388 0.00000 -0.02967 -0.03027 1.84255 A17 1.76720 -0.01157 0.00000 -0.08182 -0.08210 1.68510 A18 2.01044 0.00186 0.00000 0.00628 0.00255 2.01299 A19 1.97669 -0.00182 0.00000 -0.01919 -0.01890 1.95779 A20 1.75424 -0.00864 0.00000 -0.06512 -0.06409 1.69015 A21 1.76759 -0.00894 0.00000 -0.05868 -0.05764 1.70996 A22 1.99650 0.00625 0.00000 0.04818 0.04571 2.04220 A23 2.00320 0.00764 0.00000 0.04560 0.04306 2.04625 A24 1.93713 0.00149 0.00000 0.02117 0.01582 1.95295 A25 1.83626 0.00623 0.00000 0.03198 0.03209 1.86836 A26 1.75585 -0.01029 0.00000 -0.06713 -0.06729 1.68856 A27 1.76119 -0.01029 0.00000 -0.07199 -0.07208 1.68911 A28 2.03739 0.00480 0.00000 0.03071 0.03033 2.06772 A29 2.02966 0.00320 0.00000 0.03161 0.03139 2.06105 A30 1.98594 0.00154 0.00000 0.00918 0.00391 1.98985 D1 0.03050 0.00030 0.00000 -0.00647 -0.00652 0.02398 D2 3.12471 -0.00272 0.00000 -0.03231 -0.03204 3.09267 D3 -3.07040 0.00380 0.00000 0.02304 0.02263 -3.04776 D4 0.02380 0.00078 0.00000 -0.00279 -0.00289 0.02092 D5 1.11924 -0.00251 0.00000 -0.02341 -0.02397 1.09527 D6 -0.79608 0.00747 0.00000 0.06778 0.06864 -0.72744 D7 3.06024 -0.00657 0.00000 -0.04576 -0.04662 3.01362 D8 -1.98283 0.00096 0.00000 0.00607 0.00577 -1.97705 D9 2.38504 0.01094 0.00000 0.09726 0.09838 2.48342 D10 -0.04182 -0.00310 0.00000 -0.01628 -0.01688 -0.05870 D11 -1.07915 0.00381 0.00000 0.00838 0.00859 -1.07056 D12 -3.02725 0.00702 0.00000 0.02446 0.02478 -3.00246 D13 0.75557 -0.00783 0.00000 -0.06745 -0.06786 0.68770 D14 2.01618 0.00078 0.00000 -0.01771 -0.01769 1.99849 D15 0.06808 0.00399 0.00000 -0.00163 -0.00150 0.06658 D16 -2.43229 -0.01086 0.00000 -0.09354 -0.09415 -2.52644 D17 -0.95040 -0.00140 0.00000 0.00208 0.00215 -0.94825 D18 -3.08793 -0.00255 0.00000 -0.00516 -0.00487 -3.09280 D19 1.20368 0.00109 0.00000 0.00917 0.00868 1.21237 D20 1.14402 0.00204 0.00000 0.02214 0.02136 1.16538 D21 -0.99351 0.00089 0.00000 0.01490 0.01434 -0.97917 D22 -2.98508 0.00453 0.00000 0.02924 0.02789 -2.95719 D23 -3.01734 -0.00380 0.00000 -0.02666 -0.02537 -3.04271 D24 1.12831 -0.00494 0.00000 -0.03391 -0.03240 1.09591 D25 -0.86326 -0.00131 0.00000 -0.01957 -0.01884 -0.88210 D26 0.87809 0.00161 0.00000 0.00028 0.00016 0.87826 D27 -1.24562 -0.00164 0.00000 -0.01690 -0.01545 -1.26107 D28 2.99557 0.00311 0.00000 0.01644 0.01493 3.01050 D29 2.95734 0.00355 0.00000 0.02509 0.02406 2.98140 D30 0.83363 0.00030 0.00000 0.00791 0.00844 0.84207 D31 -1.20836 0.00504 0.00000 0.04125 0.03882 -1.16954 D32 -1.21226 -0.00158 0.00000 -0.01988 -0.01906 -1.23132 D33 2.94721 -0.00483 0.00000 -0.03706 -0.03467 2.91254 D34 0.90522 -0.00008 0.00000 -0.00372 -0.00430 0.90092 D35 0.04322 -0.00031 0.00000 -0.00251 -0.00245 0.04077 D36 1.97206 -0.00656 0.00000 -0.04910 -0.04939 1.92267 D37 -1.88842 0.00672 0.00000 0.04958 0.04991 -1.83851 D38 2.03961 -0.00849 0.00000 -0.06719 -0.06828 1.97133 D39 -2.31473 -0.01474 0.00000 -0.11378 -0.11523 -2.42996 D40 0.10798 -0.00146 0.00000 -0.01510 -0.01593 0.09205 D41 -1.97511 0.00732 0.00000 0.05596 0.05712 -1.91799 D42 -0.04627 0.00107 0.00000 0.00936 0.01018 -0.03609 D43 2.37644 0.01435 0.00000 0.10804 0.10947 2.48591 Item Value Threshold Converged? Maximum Force 0.035312 0.000450 NO RMS Force 0.008881 0.000300 NO Maximum Displacement 0.216414 0.001800 NO RMS Displacement 0.054985 0.001200 NO Predicted change in Energy=-2.340142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403719 0.250759 0.676806 2 6 0 0.971386 0.347142 0.534130 3 1 0 -0.993748 1.169412 0.831031 4 1 0 1.445695 1.341191 0.601423 5 6 0 -1.064005 -0.969848 0.714223 6 6 0 1.786481 -0.761273 0.394201 7 6 0 -0.130698 -1.706590 2.506063 8 6 0 1.250814 -1.681871 2.423603 9 1 0 2.867405 -0.599199 0.421596 10 1 0 1.455764 -1.603941 -0.215968 11 1 0 -0.761914 -1.760819 0.023272 12 1 0 -2.131941 -0.947296 0.952957 13 1 0 1.796415 -0.962780 3.038755 14 1 0 1.774610 -2.629801 2.277531 15 1 0 -0.611421 -2.690956 2.508262 16 1 0 -0.602870 -1.019881 3.216678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385843 0.000000 3 H 1.102652 2.150820 0.000000 4 H 2.148268 1.103462 2.456239 0.000000 5 C 1.388257 2.430990 2.143598 3.413534 0.000000 6 C 2.429208 1.382948 3.412922 2.139960 2.875968 7 C 2.692942 3.053019 3.438310 3.924492 2.150476 8 C 3.086072 2.786590 3.962847 3.535141 2.964346 9 H 3.389368 2.122055 4.266629 2.412200 3.959672 10 H 2.773920 2.145693 3.845491 3.056474 2.759813 11 H 2.145194 2.776474 3.048356 3.851008 1.092844 12 H 2.120930 3.388455 2.406408 4.261482 1.094527 13 H 3.448488 2.944438 4.147926 3.372220 3.685852 14 H 3.950324 3.542147 4.918351 4.322765 3.641032 15 H 3.471463 3.953798 4.226312 4.911819 2.526979 16 H 2.846952 3.397514 3.261457 4.075640 2.545080 6 7 8 9 10 6 C 0.000000 7 C 3.004856 0.000000 8 C 2.291923 1.384192 0.000000 9 H 1.093351 3.815749 2.791698 0.000000 10 H 1.091682 3.152277 2.648662 1.846274 0.000000 11 H 2.762426 2.562348 3.133511 3.831446 2.236054 12 H 3.962429 2.644550 3.761042 5.039542 3.830038 13 H 2.652238 2.133255 1.092330 2.851093 3.334719 14 H 2.653011 2.129493 1.092826 2.960074 2.715067 15 H 3.734014 1.095480 2.119750 4.564193 3.588354 16 H 3.707054 1.095212 2.122108 4.475742 4.045017 11 12 13 14 15 11 H 0.000000 12 H 1.844752 0.000000 13 H 4.034234 4.447783 0.000000 14 H 3.502965 4.454936 1.832729 0.000000 15 H 2.657626 2.787706 3.010928 2.397941 0.000000 16 H 3.282092 2.732721 2.406550 3.020968 1.815053 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 1.130610 -0.828188 -0.343268 2 6 0 1.309129 0.546054 -0.355463 3 1 0 1.650982 -1.444438 -1.095127 4 1 0 1.951256 0.993074 -1.133586 5 6 0 0.254952 -1.456869 0.531513 6 6 0 0.648601 1.391992 0.516683 7 6 0 -1.542566 -0.533704 -0.204179 8 6 0 -1.457063 0.847842 -0.206497 9 1 0 0.747875 2.467728 0.348298 10 1 0 0.504113 1.093313 1.556723 11 1 0 0.208615 -1.123083 1.571103 12 1 0 0.091322 -2.528747 0.382213 13 1 0 -1.400283 1.364453 -1.167265 14 1 0 -2.004000 1.398524 0.562839 15 1 0 -2.228213 -0.988511 0.519087 16 1 0 -1.583647 -1.035082 -1.177020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2756531 3.6531749 2.3683862 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 140.8205343177 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.128590678032 A.U. after 13 cycles Convg = 0.6584D-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 -0.014217690 -0.003540290 -0.003568646 2 6 0.013958420 -0.001851338 -0.004929803 3 1 0.001982476 0.000739220 0.005317522 4 1 -0.000896864 0.000311533 0.005047588 5 6 0.003959111 0.014707663 0.000789723 6 6 -0.005815542 0.011264814 0.005454689 7 6 0.007409728 -0.006832283 0.008314178 8 6 -0.007810900 -0.001424633 -0.003796866 9 1 0.004757138 -0.004339967 0.004398435 10 1 -0.002778683 -0.010629919 0.008838961 11 1 0.005886047 -0.010064227 0.007416690 12 1 -0.003328730 -0.004910822 0.004948874 13 1 0.005487871 0.009264547 -0.007816891 14 1 0.005578538 -0.000366370 -0.011679195 15 1 -0.007281959 -0.002149411 -0.012214077 16 1 -0.006888959 0.009821482 -0.006521183 ------------------------------------------------------------------- Cartesian Forces: Max 0.014707663 RMS 0.007113122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020549976 RMS 0.005033436 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 --- -0.10128 0.00003 0.00466 0.00692 0.00926 Eigenvalues --- 0.01524 0.01655 0.01957 0.02670 0.03185 Eigenvalues --- 0.03270 0.03361 0.03732 0.04011 0.04179 Eigenvalues --- 0.04237 0.04384 0.04568 0.04820 0.05249 Eigenvalues --- 0.06457 0.07011 0.07366 0.10570 0.10861 Eigenvalues --- 0.11088 0.12207 0.13585 0.29348 0.29734 Eigenvalues --- 0.32161 0.36319 0.36995 0.38749 0.38851 Eigenvalues --- 0.38894 0.38927 0.42308 0.42783 0.42928 Eigenvalues --- 0.43687 0.77078 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D43 D16 1 0.62139 0.56421 -0.17365 0.16081 -0.15901 D13 D9 D6 R12 D36 1 -0.15218 0.14768 0.14303 -0.11984 -0.09340 RFO step: Lambda0=1.851964659D-04 Lambda=-2.88307422D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.06016638 RMS(Int)= 0.00214757 Iteration 2 RMS(Cart)= 0.00174615 RMS(Int)= 0.00120480 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00120480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61886 0.01118 0.00000 0.02126 0.02156 2.64042 R2 2.08371 0.00030 0.00000 -0.00226 -0.00226 2.08145 R3 2.62343 -0.00236 0.00000 0.01305 0.01303 2.63646 R4 2.08524 0.00020 0.00000 -0.00273 -0.00273 2.08252 R5 2.61339 -0.00287 0.00000 0.01615 0.01648 2.62987 R6 4.06381 -0.01456 0.00000 -0.00535 -0.00543 4.05838 R7 2.06518 0.00422 0.00000 0.00532 0.00532 2.07049 R8 2.06836 0.00423 0.00000 0.00366 0.00366 2.07202 R9 4.33111 -0.02055 0.00000 -0.19824 -0.19836 4.13275 R10 2.06613 0.00417 0.00000 0.00467 0.00467 2.07081 R11 2.06298 0.00411 0.00000 0.00608 0.00608 2.06906 R12 2.61574 0.00160 0.00000 0.01440 0.01410 2.62984 R13 2.07016 0.00510 0.00000 0.00334 0.00334 2.07349 R14 2.06965 0.00490 0.00000 0.00331 0.00331 2.07296 R15 2.06420 0.00444 0.00000 0.00519 0.00519 2.06939 R16 2.06514 0.00455 0.00000 0.00514 0.00514 2.07028 A1 2.07992 -0.00073 0.00000 -0.00319 -0.00323 2.07669 A2 2.13632 -0.00199 0.00000 -0.01280 -0.01325 2.12307 A3 2.06490 0.00256 0.00000 0.01379 0.01369 2.07859 A4 2.07474 -0.00069 0.00000 -0.00218 -0.00238 2.07236 A5 2.14064 -0.00180 0.00000 -0.01285 -0.01292 2.12772 A6 2.06558 0.00234 0.00000 0.01293 0.01271 2.07829 A7 1.68833 0.00254 0.00000 0.01943 0.01981 1.70814 A8 2.08042 0.00320 0.00000 0.02550 0.02385 2.10427 A9 2.03961 0.00223 0.00000 0.02639 0.02574 2.06535 A10 1.73035 -0.00918 0.00000 -0.10577 -0.10562 1.62473 A11 1.82221 -0.00384 0.00000 -0.02198 -0.02255 1.79966 A12 2.00703 0.00066 0.00000 0.01089 0.00661 2.01364 A13 1.66553 0.00198 0.00000 0.04406 0.04450 1.71002 A14 2.05031 0.00198 0.00000 0.01985 0.01972 2.07003 A15 2.09055 0.00321 0.00000 0.01901 0.01918 2.10973 A16 1.84255 -0.00348 0.00000 -0.03685 -0.03763 1.80492 A17 1.68510 -0.00930 0.00000 -0.09509 -0.09553 1.58957 A18 2.01299 0.00056 0.00000 0.00732 0.00302 2.01602 A19 1.95779 -0.00180 0.00000 -0.02642 -0.02619 1.93159 A20 1.69015 -0.00622 0.00000 -0.05883 -0.05819 1.63196 A21 1.70996 -0.00597 0.00000 -0.04570 -0.04480 1.66516 A22 2.04220 0.00432 0.00000 0.03190 0.02930 2.07151 A23 2.04625 0.00468 0.00000 0.02877 0.02606 2.07231 A24 1.95295 0.00047 0.00000 0.03169 0.02791 1.98086 A25 1.86836 0.00428 0.00000 0.03486 0.03468 1.90304 A26 1.68856 -0.00774 0.00000 -0.06476 -0.06468 1.62388 A27 1.68911 -0.00774 0.00000 -0.07404 -0.07367 1.61544 A28 2.06772 0.00331 0.00000 0.01970 0.01934 2.08706 A29 2.06105 0.00266 0.00000 0.02228 0.02207 2.08312 A30 1.98985 0.00026 0.00000 0.01692 0.01218 2.00203 D1 0.02398 -0.00004 0.00000 -0.01052 -0.01042 0.01356 D2 3.09267 -0.00246 0.00000 -0.04426 -0.04383 3.04883 D3 -3.04776 0.00264 0.00000 0.02646 0.02620 -3.02157 D4 0.02092 0.00022 0.00000 -0.00728 -0.00721 0.01371 D5 1.09527 -0.00229 0.00000 -0.03478 -0.03483 1.06044 D6 -0.72744 0.00611 0.00000 0.07102 0.07175 -0.65569 D7 3.01362 -0.00460 0.00000 -0.04089 -0.04105 2.97257 D8 -1.97705 0.00049 0.00000 0.00253 0.00248 -1.97457 D9 2.48342 0.00889 0.00000 0.10833 0.10906 2.59248 D10 -0.05870 -0.00181 0.00000 -0.00358 -0.00374 -0.06244 D11 -1.07056 0.00263 0.00000 0.01356 0.01369 -1.05686 D12 -3.00246 0.00492 0.00000 0.02453 0.02444 -2.97803 D13 0.68770 -0.00640 0.00000 -0.06737 -0.06769 0.62002 D14 1.99849 0.00010 0.00000 -0.02061 -0.02043 1.97806 D15 0.06658 0.00240 0.00000 -0.00963 -0.00969 0.05690 D16 -2.52644 -0.00893 0.00000 -0.10154 -0.10181 -2.62825 D17 -0.94825 -0.00022 0.00000 0.00658 0.00695 -0.94130 D18 -3.09280 -0.00097 0.00000 0.01361 0.01365 -3.07915 D19 1.21237 0.00095 0.00000 0.00179 0.00171 1.21408 D20 1.16538 0.00161 0.00000 0.01327 0.01281 1.17819 D21 -0.97917 0.00086 0.00000 0.02030 0.01951 -0.95966 D22 -2.95719 0.00278 0.00000 0.00848 0.00757 -2.94962 D23 -3.04271 -0.00244 0.00000 -0.02252 -0.02113 -3.06384 D24 1.09591 -0.00319 0.00000 -0.01549 -0.01443 1.08149 D25 -0.88210 -0.00126 0.00000 -0.02731 -0.02637 -0.90847 D26 0.87826 0.00054 0.00000 -0.00360 -0.00387 0.87439 D27 -1.26107 -0.00113 0.00000 -0.00851 -0.00727 -1.26834 D28 3.01050 0.00150 0.00000 0.00012 -0.00141 3.00909 D29 2.98140 0.00247 0.00000 0.02431 0.02287 3.00427 D30 0.84207 0.00080 0.00000 0.01940 0.01947 0.86154 D31 -1.16954 0.00343 0.00000 0.02803 0.02533 -1.14421 D32 -1.23132 -0.00145 0.00000 -0.01438 -0.01307 -1.24439 D33 2.91254 -0.00312 0.00000 -0.01929 -0.01647 2.89607 D34 0.90092 -0.00049 0.00000 -0.01066 -0.01061 0.89032 D35 0.04077 -0.00008 0.00000 -0.00131 -0.00104 0.03973 D36 1.92267 -0.00518 0.00000 -0.04862 -0.04872 1.87394 D37 -1.83851 0.00536 0.00000 0.05628 0.05662 -1.78190 D38 1.97133 -0.00662 0.00000 -0.07539 -0.07602 1.89532 D39 -2.42996 -0.01172 0.00000 -0.12269 -0.12370 -2.55366 D40 0.09205 -0.00118 0.00000 -0.01780 -0.01836 0.07369 D41 -1.91799 0.00593 0.00000 0.05844 0.05938 -1.85861 D42 -0.03609 0.00083 0.00000 0.01113 0.01169 -0.02440 D43 2.48591 0.01138 0.00000 0.11603 0.11703 2.60295 Item Value Threshold Converged? Maximum Force 0.020550 0.000450 NO RMS Force 0.005033 0.000300 NO Maximum Displacement 0.250349 0.001800 NO RMS Displacement 0.060412 0.001200 NO Predicted change in Energy=-1.465445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416943 0.273068 0.665577 2 6 0 0.971962 0.360712 0.540783 3 1 0 -0.997901 1.195406 0.823665 4 1 0 1.449365 1.351015 0.617150 5 6 0 -1.070643 -0.958237 0.720479 6 6 0 1.775176 -0.772021 0.448543 7 6 0 -0.128602 -1.712311 2.497031 8 6 0 1.256975 -1.669192 2.374505 9 1 0 2.862553 -0.650454 0.509071 10 1 0 1.429359 -1.664296 -0.083490 11 1 0 -0.726103 -1.799724 0.109203 12 1 0 -2.136028 -0.970761 0.979383 13 1 0 1.826800 -0.924820 2.940544 14 1 0 1.805041 -2.590435 2.148338 15 1 0 -0.633056 -2.684607 2.432904 16 1 0 -0.619700 -1.009095 3.180875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397252 0.000000 3 H 1.101458 2.158031 0.000000 4 H 2.155788 1.102020 2.460889 0.000000 5 C 1.395153 2.438063 2.157340 3.419615 0.000000 6 C 2.438176 1.391670 3.420737 2.154499 2.864841 7 C 2.716449 3.055417 3.465639 3.925290 2.147605 8 C 3.081364 2.750323 3.961753 3.499565 2.942628 9 H 3.410642 2.144247 4.290602 2.452480 3.950880 10 H 2.779085 2.167852 3.859069 3.095706 2.719355 11 H 2.168317 2.781576 3.091137 3.862360 1.095657 12 H 2.144956 3.409514 2.451909 4.286828 1.096464 13 H 3.412447 2.853453 4.117702 3.274148 3.650340 14 H 3.916049 3.462300 4.893243 4.243356 3.601723 15 H 3.452245 3.928126 4.216309 4.890776 2.470675 16 H 2.830508 3.373402 3.249507 4.052633 2.501896 6 7 8 9 10 6 C 0.000000 7 C 2.950393 0.000000 8 C 2.186956 1.391652 0.000000 9 H 1.095824 3.745201 2.663747 0.000000 10 H 1.094898 3.014736 2.464036 1.852849 0.000000 11 H 2.725385 2.463001 3.013508 3.789349 2.168291 12 H 3.952064 2.623530 3.734520 5.030864 3.784530 13 H 2.497215 2.154169 1.095076 2.657089 3.138402 14 H 2.489342 2.152130 1.095544 2.751191 2.445388 15 H 3.659953 1.097245 2.146322 4.478637 3.409814 16 H 3.641054 1.096966 2.146595 4.403775 3.909476 11 12 13 14 15 11 H 0.000000 12 H 1.852641 0.000000 13 H 3.911428 4.421795 0.000000 14 H 3.345144 4.418351 1.844543 0.000000 15 H 2.488225 2.703501 3.066829 2.456453 0.000000 16 H 3.173576 2.673441 2.459720 3.073457 1.834934 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 1.235558 -0.725335 -0.310974 2 6 0 1.264227 0.671586 -0.321055 3 1 0 1.835622 -1.276876 -1.051876 4 1 0 1.877701 1.183492 -1.080034 5 6 0 0.374026 -1.433712 0.527129 6 6 0 0.448779 1.430121 0.513459 7 6 0 -1.479509 -0.670620 -0.243783 8 6 0 -1.483952 0.720889 -0.224320 9 1 0 0.399282 2.513352 0.355379 10 1 0 0.210133 1.090044 1.526473 11 1 0 0.166740 -1.077755 1.542408 12 1 0 0.277915 -2.515988 0.379909 13 1 0 -1.394077 1.274948 -1.164602 14 1 0 -2.033140 1.245185 0.565442 15 1 0 -2.086255 -1.209672 0.494612 16 1 0 -1.408693 -1.184301 -1.210453 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2932100 3.7453275 2.3966304 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 141.2796683792 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115878233556 A.U. after 15 cycles Convg = 0.2600D-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 -0.002419194 -0.011506435 -0.003312019 2 6 0.002685592 -0.009364501 -0.003905533 3 1 0.001183585 -0.000103640 0.003176742 4 1 -0.000524603 -0.000304210 0.002768396 5 6 0.009341662 0.015405426 0.004465956 6 6 -0.009604560 0.011991938 0.006993050 7 6 0.010466583 -0.002668910 0.001617050 8 6 -0.010772460 0.000536913 -0.003643973 9 1 0.001833767 -0.002056353 0.001888180 10 1 -0.001612072 -0.004156345 0.003390623 11 1 0.002988391 -0.004079951 0.003782833 12 1 -0.001114388 -0.002258166 0.002041236 13 1 0.001740427 0.004532483 -0.003240926 14 1 0.001845747 -0.000536972 -0.005175897 15 1 -0.003093645 -0.000610490 -0.006774709 16 1 -0.002944834 0.005179213 -0.004071008 ------------------------------------------------------------------- Cartesian Forces: Max 0.015405426 RMS 0.005444228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012979587 RMS 0.003359728 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 --- -0.10053 0.00003 0.00598 0.00908 0.01291 Eigenvalues --- 0.01516 0.01653 0.01960 0.02698 0.03249 Eigenvalues --- 0.03266 0.03534 0.03697 0.03960 0.04105 Eigenvalues --- 0.04307 0.04456 0.04531 0.04989 0.05194 Eigenvalues --- 0.06700 0.07003 0.07313 0.10330 0.10720 Eigenvalues --- 0.11041 0.12047 0.13566 0.29306 0.29746 Eigenvalues --- 0.33417 0.36356 0.36995 0.38748 0.38851 Eigenvalues --- 0.38894 0.38928 0.42307 0.42831 0.42985 Eigenvalues --- 0.43760 0.77835 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D43 D16 1 0.64412 0.55754 -0.16714 0.15477 -0.15182 D13 D9 D6 R12 D36 1 -0.14736 0.14006 0.13812 -0.12420 -0.09117 RFO step: Lambda0=2.302642140D-04 Lambda=-9.53072409D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05068928 RMS(Int)= 0.00172080 Iteration 2 RMS(Cart)= 0.00133085 RMS(Int)= 0.00101613 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00101613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64042 -0.00464 0.00000 0.01043 0.01071 2.65114 R2 2.08145 -0.00026 0.00000 0.00076 0.00076 2.08221 R3 2.63646 -0.01298 0.00000 -0.05278 -0.05265 2.58380 R4 2.08252 -0.00031 0.00000 -0.00044 -0.00044 2.08207 R5 2.62987 -0.01192 0.00000 -0.04642 -0.04625 2.58362 R6 4.05838 -0.01156 0.00000 -0.06882 -0.06899 3.98940 R7 2.07049 0.00196 0.00000 0.00864 0.00864 2.07914 R8 2.07202 0.00159 0.00000 0.00459 0.00459 2.07660 R9 4.13275 -0.01207 0.00000 -0.10078 -0.10081 4.03194 R10 2.07081 0.00170 0.00000 0.00530 0.00530 2.07611 R11 2.06906 0.00225 0.00000 0.00959 0.00959 2.07865 R12 2.62984 -0.00959 0.00000 -0.03797 -0.03826 2.59158 R13 2.07349 0.00236 0.00000 0.00413 0.00413 2.07762 R14 2.07296 0.00210 0.00000 0.00359 0.00359 2.07655 R15 2.06939 0.00231 0.00000 0.00685 0.00685 2.07624 R16 2.07028 0.00244 0.00000 0.00730 0.00730 2.07758 A1 2.07669 -0.00043 0.00000 -0.01191 -0.01224 2.06444 A2 2.12307 -0.00050 0.00000 -0.00701 -0.00729 2.11579 A3 2.07859 0.00080 0.00000 0.01441 0.01398 2.09258 A4 2.07236 -0.00012 0.00000 -0.00745 -0.00782 2.06454 A5 2.12772 -0.00099 0.00000 -0.01283 -0.01309 2.11463 A6 2.07829 0.00099 0.00000 0.01568 0.01521 2.09351 A7 1.70814 0.00241 0.00000 0.03375 0.03381 1.74195 A8 2.10427 0.00084 0.00000 0.01671 0.01631 2.12058 A9 2.06535 0.00097 0.00000 0.03077 0.03044 2.09580 A10 1.62473 -0.00419 0.00000 -0.09410 -0.09415 1.53058 A11 1.79966 -0.00256 0.00000 -0.02820 -0.02885 1.77081 A12 2.01364 0.00014 0.00000 -0.00758 -0.01124 2.00240 A13 1.71002 0.00178 0.00000 0.03256 0.03284 1.74286 A14 2.07003 0.00099 0.00000 0.02912 0.02904 2.09907 A15 2.10973 0.00072 0.00000 0.01434 0.01414 2.12387 A16 1.80492 -0.00215 0.00000 -0.03456 -0.03520 1.76972 A17 1.58957 -0.00370 0.00000 -0.07542 -0.07553 1.51404 A18 2.01602 0.00001 0.00000 -0.01118 -0.01423 2.00179 A19 1.93159 -0.00129 0.00000 -0.01009 -0.00986 1.92174 A20 1.63196 -0.00270 0.00000 -0.06612 -0.06539 1.56658 A21 1.66516 -0.00287 0.00000 -0.06082 -0.06014 1.60501 A22 2.07151 0.00169 0.00000 0.02603 0.02351 2.09501 A23 2.07231 0.00190 0.00000 0.02317 0.02050 2.09281 A24 1.98086 0.00030 0.00000 0.03015 0.02527 2.00613 A25 1.90304 0.00039 0.00000 0.01267 0.01258 1.91562 A26 1.62388 -0.00255 0.00000 -0.04761 -0.04728 1.57660 A27 1.61544 -0.00253 0.00000 -0.05222 -0.05194 1.56349 A28 2.08706 0.00119 0.00000 0.01393 0.01314 2.10020 A29 2.08312 0.00096 0.00000 0.01391 0.01336 2.09648 A30 2.00203 0.00006 0.00000 0.01407 0.01141 2.01344 D1 0.01356 0.00008 0.00000 -0.00508 -0.00509 0.00847 D2 3.04883 -0.00122 0.00000 -0.05470 -0.05413 2.99470 D3 -3.02157 0.00145 0.00000 0.04358 0.04296 -2.97861 D4 0.01371 0.00014 0.00000 -0.00605 -0.00608 0.00762 D5 1.06044 -0.00049 0.00000 -0.01993 -0.02016 1.04028 D6 -0.65569 0.00279 0.00000 0.06681 0.06707 -0.58862 D7 2.97257 -0.00170 0.00000 -0.02199 -0.02188 2.95069 D8 -1.97457 0.00094 0.00000 0.03034 0.03023 -1.94434 D9 2.59248 0.00423 0.00000 0.11708 0.11747 2.70994 D10 -0.06244 -0.00027 0.00000 0.02828 0.02851 -0.03393 D11 -1.05686 0.00088 0.00000 0.02513 0.02517 -1.03169 D12 -2.97803 0.00198 0.00000 0.03557 0.03537 -2.94266 D13 0.62002 -0.00226 0.00000 -0.04109 -0.04128 0.57874 D14 1.97806 -0.00050 0.00000 -0.02604 -0.02606 1.95200 D15 0.05690 0.00060 0.00000 -0.01559 -0.01587 0.04103 D16 -2.62825 -0.00363 0.00000 -0.09226 -0.09251 -2.72076 D17 -0.94130 0.00018 0.00000 0.01575 0.01601 -0.92529 D18 -3.07915 0.00001 0.00000 0.02208 0.02271 -3.05644 D19 1.21408 0.00038 0.00000 0.00691 0.00643 1.22051 D20 1.17819 0.00058 0.00000 0.01944 0.01854 1.19673 D21 -0.95966 0.00041 0.00000 0.02576 0.02524 -0.93442 D22 -2.94962 0.00077 0.00000 0.01060 0.00896 -2.94066 D23 -3.06384 -0.00094 0.00000 -0.02069 -0.01944 -3.08329 D24 1.08149 -0.00111 0.00000 -0.01436 -0.01273 1.06875 D25 -0.90847 -0.00075 0.00000 -0.02953 -0.02902 -0.93749 D26 0.87439 -0.00007 0.00000 -0.00049 -0.00074 0.87364 D27 -1.26834 -0.00035 0.00000 0.00181 0.00230 -1.26605 D28 3.00909 -0.00002 0.00000 -0.00465 -0.00536 3.00373 D29 3.00427 0.00097 0.00000 0.03197 0.03084 3.03511 D30 0.86154 0.00069 0.00000 0.03426 0.03388 0.89542 D31 -1.14421 0.00102 0.00000 0.02780 0.02622 -1.11799 D32 -1.24439 -0.00034 0.00000 -0.00530 -0.00450 -1.24889 D33 2.89607 -0.00062 0.00000 -0.00301 -0.00146 2.89461 D34 0.89032 -0.00029 0.00000 -0.00947 -0.00912 0.88120 D35 0.03973 -0.00019 0.00000 -0.00936 -0.00937 0.03036 D36 1.87394 -0.00253 0.00000 -0.05352 -0.05374 1.82020 D37 -1.78190 0.00224 0.00000 0.04057 0.04071 -1.74118 D38 1.89532 -0.00355 0.00000 -0.08560 -0.08619 1.80913 D39 -2.55366 -0.00589 0.00000 -0.12977 -0.13055 -2.68421 D40 0.07369 -0.00112 0.00000 -0.03568 -0.03610 0.03758 D41 -1.85861 0.00330 0.00000 0.06218 0.06278 -1.79583 D42 -0.02440 0.00096 0.00000 0.01802 0.01842 -0.00598 D43 2.60295 0.00573 0.00000 0.11211 0.11287 2.71582 Item Value Threshold Converged? Maximum Force 0.012980 0.000450 NO RMS Force 0.003360 0.000300 NO Maximum Displacement 0.187254 0.001800 NO RMS Displacement 0.051015 0.001200 NO Predicted change in Energy=-5.383960D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419074 0.267118 0.661409 2 6 0 0.975078 0.355699 0.532251 3 1 0 -0.986483 1.193933 0.843498 4 1 0 1.446245 1.347208 0.626285 5 6 0 -1.047679 -0.944256 0.744537 6 6 0 1.753084 -0.767144 0.476127 7 6 0 -0.120069 -1.712466 2.478356 8 6 0 1.243923 -1.658241 2.346688 9 1 0 2.845461 -0.688856 0.563132 10 1 0 1.394777 -1.695552 0.007490 11 1 0 -0.670081 -1.826048 0.205676 12 1 0 -2.109248 -0.995896 1.023764 13 1 0 1.822493 -0.889741 2.877541 14 1 0 1.806908 -2.558585 2.061868 15 1 0 -0.649442 -2.665157 2.333814 16 1 0 -0.637638 -0.987770 3.122127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402921 0.000000 3 H 1.101860 2.155744 0.000000 4 H 2.155746 1.101785 2.447210 0.000000 5 C 1.367290 2.413814 2.141353 3.388871 0.000000 6 C 2.412944 1.367194 3.389101 2.141771 2.819164 7 C 2.703601 3.043679 3.445373 3.904499 2.111099 8 C 3.051677 2.724043 3.920356 3.468926 2.885846 9 H 3.403047 2.142517 4.278702 2.471306 3.905723 10 H 2.751316 2.158507 3.836460 3.105470 2.659563 11 H 2.156859 2.751948 3.102775 3.837356 1.100231 12 H 2.140840 3.403155 2.467478 4.276641 1.098892 13 H 3.357705 2.787403 4.045908 3.195881 3.576390 14 H 3.860166 3.394808 4.834134 4.176865 3.534132 15 H 3.383526 3.874308 4.150568 4.838040 2.376109 16 H 2.770857 3.333650 3.173905 4.002989 2.413082 6 7 8 9 10 6 C 0.000000 7 C 2.900217 0.000000 8 C 2.133612 1.371405 0.000000 9 H 1.098629 3.675626 2.585672 0.000000 10 H 1.099975 2.898314 2.344355 1.851123 0.000000 11 H 2.658222 2.341045 2.876718 3.712144 2.078447 12 H 3.907665 2.566349 3.665050 4.985539 3.714905 13 H 2.405543 2.147038 1.098699 2.538366 3.011555 14 H 2.393060 2.145372 1.099406 2.611645 2.266087 15 H 3.581282 1.099431 2.144500 4.388100 3.245111 16 H 3.572891 1.098865 2.142688 4.332411 3.785846 11 12 13 14 15 11 H 0.000000 12 H 1.851924 0.000000 13 H 3.772063 4.348143 0.000000 14 H 3.180807 4.342342 1.857581 0.000000 15 H 2.287685 2.575596 3.091635 2.473654 0.000000 16 H 3.034708 2.562973 2.474203 3.093124 1.853430 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 1.229961 -0.741420 -0.277142 2 6 0 1.277681 0.660660 -0.286253 3 1 0 1.824477 -1.288941 -1.026052 4 1 0 1.901252 1.156975 -1.047017 5 6 0 0.337395 -1.415171 0.509540 6 6 0 0.438731 1.402149 0.498333 7 6 0 -1.471834 -0.644468 -0.258212 8 6 0 -1.445190 0.726572 -0.241084 9 1 0 0.354570 2.487168 0.347872 10 1 0 0.107516 1.048072 1.485688 11 1 0 0.032659 -1.029011 1.493677 12 1 0 0.189542 -2.495572 0.373761 13 1 0 -1.289434 1.290176 -1.171261 14 1 0 -1.950190 1.278152 0.564787 15 1 0 -2.028370 -1.193758 0.514637 16 1 0 -1.342490 -1.183197 -1.207183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4166029 3.8606635 2.4558164 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 142.4047787520 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112184576379 A.U. after 14 cycles Convg = 0.4003D-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 0.004422113 0.011612790 -0.002019568 2 6 -0.005513777 0.009404870 -0.000787050 3 1 0.000389557 0.000422374 0.001164141 4 1 -0.000181343 0.000387939 0.001005315 5 6 -0.009150825 -0.008257237 -0.003383783 6 6 0.008961614 -0.006836267 -0.004429776 7 6 -0.004249179 -0.003421685 0.008166971 8 6 0.006181836 -0.001856121 0.004199957 9 1 0.000656267 -0.000164359 -0.000386642 10 1 -0.000043760 -0.000742313 -0.000794875 11 1 -0.000071929 -0.001025944 -0.000612779 12 1 -0.000721235 -0.000431379 -0.000168808 13 1 0.000672357 0.000814549 -0.000412702 14 1 0.000895590 -0.000412226 -0.000159016 15 1 -0.001015889 -0.000814131 -0.000835243 16 1 -0.001231397 0.001319140 -0.000546140 ------------------------------------------------------------------- Cartesian Forces: Max 0.011612790 RMS 0.003976057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013688398 RMS 0.002475591 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 --- -0.10320 -0.00014 0.00559 0.00890 0.01266 Eigenvalues --- 0.01486 0.01643 0.01953 0.02552 0.03117 Eigenvalues --- 0.03242 0.03478 0.03753 0.03860 0.04016 Eigenvalues --- 0.04285 0.04400 0.04538 0.04894 0.05223 Eigenvalues --- 0.06981 0.07113 0.07289 0.10056 0.10731 Eigenvalues --- 0.10945 0.11867 0.13540 0.29249 0.29817 Eigenvalues --- 0.35685 0.36993 0.37175 0.38748 0.38851 Eigenvalues --- 0.38895 0.38928 0.42306 0.42851 0.43192 Eigenvalues --- 0.44250 0.77992 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D43 D16 1 0.61710 0.53932 -0.19681 0.17900 -0.17111 D9 D13 D6 R12 D36 1 0.16716 -0.15160 0.15043 -0.12081 -0.10286 RFO step: Lambda0=2.222794273D-04 Lambda=-1.74678161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10053070 RMS(Int)= 0.00860849 Iteration 2 RMS(Cart)= 0.00894393 RMS(Int)= 0.00184641 Iteration 3 RMS(Cart)= 0.00007378 RMS(Int)= 0.00184496 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00184496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65114 0.00198 0.00000 -0.01195 -0.01067 2.64047 R2 2.08221 0.00035 0.00000 -0.00181 -0.00181 2.08041 R3 2.58380 0.01369 0.00000 0.05291 0.05447 2.63827 R4 2.08207 0.00036 0.00000 -0.00148 -0.00148 2.08059 R5 2.58362 0.01258 0.00000 0.05667 0.05645 2.64007 R6 3.98940 0.00645 0.00000 -0.03550 -0.03584 3.95356 R7 2.07914 0.00110 0.00000 0.00261 0.00261 2.08175 R8 2.07660 0.00067 0.00000 -0.00019 -0.00019 2.07641 R9 4.03194 0.00594 0.00000 -0.04094 -0.04139 3.99055 R10 2.07611 0.00061 0.00000 -0.00020 -0.00020 2.07591 R11 2.07865 0.00098 0.00000 0.00152 0.00152 2.08018 R12 2.59158 0.00978 0.00000 0.04251 0.04109 2.63267 R13 2.07762 0.00130 0.00000 0.00031 0.00031 2.07793 R14 2.07655 0.00113 0.00000 0.00087 0.00087 2.07743 R15 2.07624 0.00072 0.00000 0.00069 0.00069 2.07693 R16 2.07758 0.00084 0.00000 0.00098 0.00098 2.07855 A1 2.06444 -0.00061 0.00000 0.00744 0.00704 2.07149 A2 2.11579 0.00029 0.00000 -0.00558 -0.00587 2.10992 A3 2.09258 0.00024 0.00000 -0.00671 -0.00679 2.08578 A4 2.06454 -0.00084 0.00000 0.00123 0.00165 2.06620 A5 2.11463 0.00086 0.00000 0.00067 -0.00176 2.11287 A6 2.09351 -0.00008 0.00000 -0.00889 -0.00826 2.08525 A7 1.74195 -0.00136 0.00000 0.02201 0.01890 1.76085 A8 2.12058 -0.00001 0.00000 -0.00921 -0.00906 2.11152 A9 2.09580 0.00051 0.00000 0.00093 0.00092 2.09672 A10 1.53058 0.00084 0.00000 0.00644 0.00653 1.53711 A11 1.77081 0.00035 0.00000 -0.00092 0.00140 1.77221 A12 2.00240 -0.00041 0.00000 -0.00288 -0.00311 1.99929 A13 1.74286 -0.00134 0.00000 -0.03764 -0.04143 1.70143 A14 2.09907 0.00029 0.00000 -0.01182 -0.01033 2.08873 A15 2.12387 -0.00001 0.00000 -0.01231 -0.01261 2.11126 A16 1.76972 0.00048 0.00000 0.02573 0.02771 1.79742 A17 1.51404 0.00094 0.00000 0.04489 0.04511 1.55915 A18 2.00179 -0.00028 0.00000 0.01398 0.01268 2.01447 A19 1.92174 0.00028 0.00000 0.01809 0.00933 1.93107 A20 1.56658 -0.00037 0.00000 -0.00661 -0.00259 1.56398 A21 1.60501 -0.00100 0.00000 -0.03092 -0.02781 1.57720 A22 2.09501 0.00031 0.00000 0.00340 0.00365 2.09867 A23 2.09281 0.00031 0.00000 -0.00864 -0.00761 2.08520 A24 2.00613 -0.00018 0.00000 0.01430 0.01369 2.01981 A25 1.91562 0.00081 0.00000 -0.00870 -0.01743 1.89820 A26 1.57660 -0.00090 0.00000 -0.00224 0.00182 1.57842 A27 1.56349 -0.00031 0.00000 0.02386 0.02690 1.59039 A28 2.10020 0.00014 0.00000 -0.00164 -0.00181 2.09838 A29 2.09648 0.00023 0.00000 -0.01436 -0.01299 2.08349 A30 2.01344 -0.00026 0.00000 0.01217 0.01172 2.02516 D1 0.00847 -0.00006 0.00000 -0.01543 -0.01558 -0.00710 D2 2.99470 -0.00051 0.00000 -0.06751 -0.06883 2.92588 D3 -2.97861 0.00046 0.00000 0.02099 0.02208 -2.95653 D4 0.00762 0.00000 0.00000 -0.03109 -0.03117 -0.02355 D5 1.04028 0.00006 0.00000 -0.01130 -0.01375 1.02653 D6 -0.58862 -0.00008 0.00000 -0.03077 -0.03122 -0.61984 D7 2.95069 -0.00024 0.00000 0.00281 0.00124 2.95193 D8 -1.94434 0.00065 0.00000 0.02447 0.02301 -1.92134 D9 2.70994 0.00051 0.00000 0.00499 0.00554 2.71548 D10 -0.03393 0.00036 0.00000 0.03857 0.03800 0.00407 D11 -1.03169 -0.00006 0.00000 -0.02398 -0.02179 -1.05348 D12 -2.94266 0.00015 0.00000 -0.02519 -0.02396 -2.96662 D13 0.57874 0.00022 0.00000 0.00355 0.00376 0.58250 D14 1.95200 -0.00059 0.00000 -0.07600 -0.07473 1.87726 D15 0.04103 -0.00038 0.00000 -0.07721 -0.07691 -0.03588 D16 -2.72076 -0.00031 0.00000 -0.04847 -0.04918 -2.76994 D17 -0.92529 0.00023 0.00000 0.17770 0.17735 -0.74794 D18 -3.05644 0.00000 0.00000 0.17278 0.17237 -2.88407 D19 1.22051 0.00020 0.00000 0.15905 0.15882 1.37933 D20 1.19673 0.00029 0.00000 0.17079 0.17065 1.36738 D21 -0.93442 0.00005 0.00000 0.16586 0.16567 -0.76875 D22 -2.94066 0.00026 0.00000 0.15214 0.15212 -2.78854 D23 -3.08329 0.00006 0.00000 0.16912 0.16890 -2.91439 D24 1.06875 -0.00018 0.00000 0.16420 0.16392 1.23267 D25 -0.93749 0.00002 0.00000 0.15047 0.15037 -0.78712 D26 0.87364 -0.00007 0.00000 0.19153 0.19005 1.06369 D27 -1.26605 -0.00003 0.00000 0.19634 0.19526 -1.07078 D28 3.00373 0.00023 0.00000 0.18408 0.18324 -3.09622 D29 3.03511 -0.00007 0.00000 0.17414 0.17307 -3.07500 D30 0.89542 -0.00003 0.00000 0.17895 0.17829 1.07371 D31 -1.11799 0.00022 0.00000 0.16670 0.16627 -0.95172 D32 -1.24889 -0.00016 0.00000 0.19796 0.19790 -1.05099 D33 2.89461 -0.00012 0.00000 0.20277 0.20312 3.09773 D34 0.88120 0.00013 0.00000 0.19051 0.19110 1.07229 D35 0.03036 -0.00001 0.00000 -0.21907 -0.21986 -0.18951 D36 1.82020 -0.00052 0.00000 -0.22862 -0.23019 1.59001 D37 -1.74118 -0.00027 0.00000 -0.23624 -0.23573 -1.97692 D38 1.80913 -0.00013 0.00000 -0.21361 -0.21501 1.59411 D39 -2.68421 -0.00065 0.00000 -0.22316 -0.22534 -2.90956 D40 0.03758 -0.00039 0.00000 -0.23077 -0.23088 -0.19330 D41 -1.79583 0.00090 0.00000 -0.18776 -0.18708 -1.98290 D42 -0.00598 0.00038 0.00000 -0.19731 -0.19741 -0.20339 D43 2.71582 0.00063 0.00000 -0.20492 -0.20294 2.51287 Item Value Threshold Converged? Maximum Force 0.013688 0.000450 NO RMS Force 0.002476 0.000300 NO Maximum Displacement 0.383444 0.001800 NO RMS Displacement 0.104255 0.001200 NO Predicted change in Energy=-1.244246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391429 0.298876 0.683250 2 6 0 0.994886 0.338324 0.513077 3 1 0 -0.920576 1.232678 0.928214 4 1 0 1.508479 1.305886 0.623759 5 6 0 -1.068086 -0.918948 0.773671 6 6 0 1.747835 -0.837108 0.456388 7 6 0 -0.124365 -1.773119 2.434033 8 6 0 1.253033 -1.573429 2.372717 9 1 0 2.844531 -0.782557 0.488523 10 1 0 1.333209 -1.754406 0.010998 11 1 0 -0.743783 -1.792818 0.186533 12 1 0 -2.122020 -0.942710 1.083505 13 1 0 1.704918 -0.686831 2.839286 14 1 0 1.918096 -2.438732 2.235711 15 1 0 -0.554940 -2.749096 2.167234 16 1 0 -0.731532 -1.151762 3.107666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397278 0.000000 3 H 1.100904 2.154345 0.000000 4 H 2.151107 1.101002 2.449155 0.000000 5 C 1.396115 2.429917 2.162206 3.407499 0.000000 6 C 2.432772 1.397063 3.409846 2.162806 2.834921 7 C 2.725753 3.066103 3.454889 3.927283 2.092133 8 C 3.010661 2.679496 3.832153 3.378545 2.893595 9 H 3.417433 2.162906 4.293079 2.482925 3.925364 10 H 2.764465 2.178546 3.852726 3.125953 2.654408 11 H 2.178546 2.769723 3.120091 3.855622 1.101613 12 H 2.167184 3.417827 2.489959 4.295123 1.098789 13 H 3.164614 2.639382 3.772258 2.986314 3.465573 14 H 3.903657 3.395854 4.821499 4.097358 3.655761 15 H 3.393977 3.830190 4.186094 4.804466 2.356858 16 H 2.845667 3.454384 3.235940 4.150601 2.369601 6 7 8 9 10 6 C 0.000000 7 C 2.879640 0.000000 8 C 2.111709 1.393147 0.000000 9 H 1.098522 3.685181 2.590084 0.000000 10 H 1.100782 2.827714 2.369999 1.859197 0.000000 11 H 2.682231 2.331378 2.968974 3.740030 2.084751 12 H 3.921761 2.550320 3.667541 5.004626 3.707793 13 H 2.388018 2.165763 1.099065 2.614186 3.045833 14 H 2.400037 2.157317 1.099923 2.579508 2.399946 15 H 3.447530 1.099594 2.166375 4.271036 3.033787 16 H 3.643562 1.099327 2.157881 4.447971 3.770370 11 12 13 14 15 11 H 0.000000 12 H 1.851156 0.000000 13 H 3.775771 4.218258 0.000000 14 H 3.420810 4.459619 1.865183 0.000000 15 H 2.207557 2.625498 3.132339 2.493375 0.000000 16 H 2.990673 2.464628 2.494890 3.071991 1.862007 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 1.178179 -0.813812 -0.305030 2 6 0 1.327396 0.574687 -0.258223 3 1 0 1.694569 -1.374333 -1.099477 4 1 0 1.963295 1.058591 -1.015638 5 6 0 0.221498 -1.458774 0.481050 6 6 0 0.506553 1.360832 0.554166 7 6 0 -1.530675 -0.533368 -0.190171 8 6 0 -1.338008 0.839117 -0.331681 9 1 0 0.528327 2.454481 0.453129 10 1 0 0.135425 0.982741 1.519066 11 1 0 -0.018961 -1.096123 1.493085 12 1 0 -0.010083 -2.519011 0.308986 13 1 0 -1.003668 1.254761 -1.292618 14 1 0 -1.877130 1.530904 0.332103 15 1 0 -2.066315 -0.930211 0.684307 16 1 0 -1.535117 -1.173892 -1.083607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3558302 3.8846673 2.4673054 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 142.2346574282 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113147225337 A.U. after 14 cycles Convg = 0.3841D-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 0.003170416 -0.009017791 0.000497510 2 6 -0.002189426 -0.008963987 0.001875399 3 1 -0.000293137 -0.000032061 -0.001167492 4 1 0.000372758 -0.000043732 -0.001702720 5 6 0.008635820 0.004758547 0.003760108 6 6 -0.009474930 0.006167966 0.007179564 7 6 0.000251578 0.006382415 -0.005307021 8 6 -0.002054000 0.000935818 -0.009080880 9 1 -0.000621649 -0.000275317 0.000307506 10 1 0.001143870 0.000976562 -0.001564768 11 1 -0.000834874 0.001705566 -0.002573340 12 1 0.000186041 0.001028710 -0.000376034 13 1 -0.000372811 -0.002164163 0.004429086 14 1 0.000583120 0.000920163 -0.001173891 15 1 0.001834637 -0.002497356 0.004629059 16 1 -0.000337412 0.000118659 0.000267915 ------------------------------------------------------------------- Cartesian Forces: Max 0.009474930 RMS 0.003837810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010889967 RMS 0.002237918 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 --- -0.10375 0.00033 0.00563 0.00893 0.01289 Eigenvalues --- 0.01513 0.01666 0.01963 0.02596 0.03130 Eigenvalues --- 0.03242 0.03492 0.03758 0.03878 0.04039 Eigenvalues --- 0.04297 0.04452 0.04543 0.04896 0.05240 Eigenvalues --- 0.06994 0.07122 0.07297 0.10002 0.10694 Eigenvalues --- 0.10834 0.11878 0.13544 0.29247 0.29837 Eigenvalues --- 0.35762 0.36993 0.37350 0.38748 0.38851 Eigenvalues --- 0.38895 0.38927 0.42306 0.42852 0.43223 Eigenvalues --- 0.44315 0.78040 Eigenvectors required to have negative eigenvalues: R9 R6 D43 D39 D9 1 0.61649 0.53884 0.19066 -0.18314 0.16761 D16 D6 D13 R12 D37 1 -0.16596 0.15265 -0.14925 -0.12147 0.10982 RFO step: Lambda0=3.793323719D-04 Lambda=-2.57328676D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03358072 RMS(Int)= 0.00062816 Iteration 2 RMS(Cart)= 0.00074327 RMS(Int)= 0.00018110 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00018110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64047 -0.00820 0.00000 -0.00229 -0.00208 2.63839 R2 2.08041 -0.00015 0.00000 0.00306 0.00306 2.08346 R3 2.63827 -0.01060 0.00000 -0.04134 -0.04108 2.59719 R4 2.08059 -0.00004 0.00000 0.00179 0.00179 2.08238 R5 2.64007 -0.01089 0.00000 -0.03772 -0.03776 2.60230 R6 3.95356 -0.00272 0.00000 0.12917 0.12899 4.08255 R7 2.08175 -0.00023 0.00000 -0.00057 -0.00057 2.08118 R8 2.07641 -0.00031 0.00000 0.00163 0.00163 2.07804 R9 3.99055 -0.00605 0.00000 -0.02518 -0.02512 3.96543 R10 2.07591 -0.00063 0.00000 0.00084 0.00084 2.07675 R11 2.08018 -0.00061 0.00000 0.00051 0.00051 2.08068 R12 2.63267 -0.00471 0.00000 -0.02003 -0.02025 2.61241 R13 2.07793 0.00038 0.00000 0.00178 0.00178 2.07971 R14 2.07743 0.00042 0.00000 0.00084 0.00084 2.07827 R15 2.07693 -0.00002 0.00000 0.00175 0.00175 2.07868 R16 2.07855 -0.00023 0.00000 0.00080 0.00080 2.07935 A1 2.07149 0.00003 0.00000 -0.00945 -0.00949 2.06199 A2 2.10992 0.00019 0.00000 0.00959 0.00954 2.11946 A3 2.08578 -0.00009 0.00000 0.00237 0.00237 2.08815 A4 2.06620 0.00040 0.00000 -0.00201 -0.00185 2.06434 A5 2.11287 0.00029 0.00000 0.00028 -0.00007 2.11280 A6 2.08525 -0.00056 0.00000 0.00466 0.00475 2.09000 A7 1.76085 0.00068 0.00000 -0.02999 -0.03014 1.73071 A8 2.11152 -0.00106 0.00000 0.00541 0.00562 2.11715 A9 2.09672 -0.00035 0.00000 -0.00708 -0.00710 2.08962 A10 1.53711 0.00195 0.00000 0.02619 0.02627 1.56338 A11 1.77221 -0.00015 0.00000 0.00733 0.00714 1.77935 A12 1.99929 0.00040 0.00000 0.00178 0.00159 2.00088 A13 1.70143 0.00114 0.00000 0.01582 0.01581 1.71724 A14 2.08873 -0.00028 0.00000 0.00966 0.00999 2.09872 A15 2.11126 0.00010 0.00000 0.00930 0.00903 2.12028 A16 1.79742 -0.00098 0.00000 -0.02233 -0.02258 1.77484 A17 1.55915 0.00102 0.00000 -0.00229 -0.00224 1.55691 A18 2.01447 -0.00029 0.00000 -0.01602 -0.01616 1.99830 A19 1.93107 -0.00209 0.00000 -0.01755 -0.01806 1.91301 A20 1.56398 0.00281 0.00000 0.03743 0.03784 1.60182 A21 1.57720 0.00149 0.00000 -0.00635 -0.00619 1.57101 A22 2.09867 -0.00120 0.00000 -0.00890 -0.00872 2.08995 A23 2.08520 0.00026 0.00000 0.01013 0.01003 2.09523 A24 2.01981 0.00010 0.00000 -0.00694 -0.00703 2.01278 A25 1.89820 -0.00069 0.00000 0.01302 0.01275 1.91095 A26 1.57842 0.00204 0.00000 0.02434 0.02456 1.60298 A27 1.59039 -0.00002 0.00000 -0.03044 -0.03044 1.55995 A28 2.09838 -0.00106 0.00000 -0.00481 -0.00532 2.09306 A29 2.08349 0.00078 0.00000 0.01438 0.01468 2.09817 A30 2.02516 -0.00026 0.00000 -0.01374 -0.01353 2.01162 D1 -0.00710 -0.00017 0.00000 -0.01487 -0.01500 -0.02210 D2 2.92588 0.00047 0.00000 0.00171 0.00165 2.92752 D3 -2.95653 -0.00096 0.00000 -0.02996 -0.03012 -2.98664 D4 -0.02355 -0.00031 0.00000 -0.01337 -0.01347 -0.03702 D5 1.02653 0.00097 0.00000 0.01004 0.01001 1.03654 D6 -0.61984 -0.00152 0.00000 -0.00393 -0.00383 -0.62367 D7 2.95193 0.00111 0.00000 -0.00462 -0.00448 2.94746 D8 -1.92134 0.00016 0.00000 -0.00390 -0.00407 -1.92540 D9 2.71548 -0.00233 0.00000 -0.01787 -0.01790 2.69758 D10 0.00407 0.00030 0.00000 -0.01856 -0.01855 -0.01448 D11 -1.05348 -0.00094 0.00000 -0.01230 -0.01264 -1.06612 D12 -2.96662 -0.00041 0.00000 0.00090 0.00068 -2.96594 D13 0.58250 0.00097 0.00000 -0.00377 -0.00389 0.57862 D14 1.87726 -0.00017 0.00000 0.00367 0.00345 1.88072 D15 -0.03588 0.00036 0.00000 0.01687 0.01678 -0.01910 D16 -2.76994 0.00174 0.00000 0.01220 0.01221 -2.75773 D17 -0.74794 -0.00003 0.00000 -0.03526 -0.03516 -0.78310 D18 -2.88407 0.00053 0.00000 -0.03802 -0.03789 -2.92196 D19 1.37933 0.00042 0.00000 -0.03125 -0.03112 1.34821 D20 1.36738 -0.00065 0.00000 -0.02670 -0.02685 1.34053 D21 -0.76875 -0.00010 0.00000 -0.02946 -0.02957 -0.79832 D22 -2.78854 -0.00021 0.00000 -0.02268 -0.02281 -2.81134 D23 -2.91439 0.00015 0.00000 -0.01898 -0.01892 -2.93331 D24 1.23267 0.00071 0.00000 -0.02174 -0.02165 1.21102 D25 -0.78712 0.00060 0.00000 -0.01497 -0.01488 -0.80200 D26 1.06369 -0.00013 0.00000 -0.02720 -0.02744 1.03625 D27 -1.07078 0.00034 0.00000 -0.03482 -0.03519 -1.10598 D28 -3.09622 0.00055 0.00000 -0.02114 -0.02127 -3.11749 D29 -3.07500 -0.00032 0.00000 -0.01800 -0.01817 -3.09318 D30 1.07371 0.00016 0.00000 -0.02561 -0.02592 1.04778 D31 -0.95172 0.00036 0.00000 -0.01193 -0.01200 -0.96372 D32 -1.05099 -0.00045 0.00000 -0.03730 -0.03734 -1.08833 D33 3.09773 0.00002 0.00000 -0.04492 -0.04509 3.05264 D34 1.07229 0.00023 0.00000 -0.03124 -0.03117 1.04113 D35 -0.18951 0.00049 0.00000 0.04188 0.04159 -0.14792 D36 1.59001 0.00208 0.00000 0.07871 0.07841 1.66842 D37 -1.97692 0.00059 0.00000 0.06438 0.06418 -1.91273 D38 1.59411 0.00201 0.00000 0.07280 0.07267 1.66678 D39 -2.90956 0.00360 0.00000 0.10963 0.10949 -2.80006 D40 -0.19330 0.00212 0.00000 0.09531 0.09526 -0.09804 D41 -1.98290 -0.00013 0.00000 0.05633 0.05636 -1.92654 D42 -0.20339 0.00146 0.00000 0.09316 0.09319 -0.11020 D43 2.51287 -0.00003 0.00000 0.07883 0.07896 2.59183 Item Value Threshold Converged? Maximum Force 0.010890 0.000450 NO RMS Force 0.002238 0.000300 NO Maximum Displacement 0.166942 0.001800 NO RMS Displacement 0.033662 0.001200 NO Predicted change in Energy=-1.222208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400096 0.284961 0.674673 2 6 0 0.987065 0.330170 0.522875 3 1 0 -0.927536 1.222300 0.917068 4 1 0 1.492587 1.303368 0.630673 5 6 0 -1.076175 -0.910185 0.733409 6 6 0 1.733905 -0.825579 0.469736 7 6 0 -0.106881 -1.769125 2.462569 8 6 0 1.259833 -1.584032 2.367988 9 1 0 2.830872 -0.778480 0.516345 10 1 0 1.335324 -1.747547 0.018713 11 1 0 -0.757877 -1.777709 0.134263 12 1 0 -2.133640 -0.924229 1.034743 13 1 0 1.733312 -0.726295 2.868072 14 1 0 1.922911 -2.441317 2.177863 15 1 0 -0.539354 -2.759731 2.255576 16 1 0 -0.705995 -1.122322 3.119997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396174 0.000000 3 H 1.102521 2.148716 0.000000 4 H 2.149730 1.101948 2.438359 0.000000 5 C 1.374375 2.416560 2.145534 3.392479 0.000000 6 C 2.414386 1.377080 3.387799 2.148616 2.823691 7 C 2.738944 3.060420 3.465641 3.918463 2.160394 8 C 3.019241 2.672642 3.842558 3.377798 2.929650 9 H 3.405163 2.151458 4.276603 2.477533 3.915288 10 H 2.751919 2.166188 3.840256 3.115656 2.650903 11 H 2.162096 2.763873 3.105096 3.847603 1.101311 12 H 2.144053 3.402106 2.464978 4.274925 1.099651 13 H 3.222588 2.678237 3.831913 3.030419 3.533245 14 H 3.884396 3.360942 4.810067 4.074511 3.664059 15 H 3.433481 3.857420 4.218869 4.824714 2.454788 16 H 2.837892 3.423628 3.224783 4.112721 2.424425 6 7 8 9 10 6 C 0.000000 7 C 2.872308 0.000000 8 C 2.098418 1.382430 0.000000 9 H 1.098967 3.660540 2.558449 0.000000 10 H 1.101051 2.837754 2.356168 1.850241 0.000000 11 H 2.688507 2.417618 3.016321 3.744805 2.096605 12 H 3.909842 2.619215 3.705204 4.993632 3.707274 13 H 2.400391 2.153657 1.099991 2.595762 3.052900 14 H 2.358820 2.157071 1.100344 2.519933 2.342756 15 H 3.478200 1.100536 2.152203 4.278867 3.089092 16 H 3.614561 1.099774 2.154803 4.405299 3.765083 11 12 13 14 15 11 H 0.000000 12 H 1.852570 0.000000 13 H 3.845154 4.284109 0.000000 14 H 3.435594 4.479273 1.858396 0.000000 15 H 2.347783 2.720523 3.110470 2.483984 0.000000 16 H 3.057258 2.534895 2.484054 3.088448 1.859058 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 1.311715 -0.564169 -0.311620 2 6 0 1.169935 0.824158 -0.269784 3 1 0 1.923848 -1.000328 -1.118224 4 1 0 1.692518 1.425469 -1.031113 5 6 0 0.552763 -1.386568 0.486226 6 6 0 0.231163 1.418154 0.543987 7 6 0 -1.413525 -0.815169 -0.202623 8 6 0 -1.489655 0.561866 -0.297981 9 1 0 0.015381 2.491481 0.448414 10 1 0 -0.045885 0.981614 1.516093 11 1 0 0.271383 -1.090835 1.509092 12 1 0 0.550948 -2.471295 0.305685 13 1 0 -1.306307 1.056017 -1.263475 14 1 0 -2.106618 1.132859 0.412005 15 1 0 -1.896547 -1.331642 0.640658 16 1 0 -1.273104 -1.422967 -1.108364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3798030 3.8561728 2.4620960 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 142.2450351061 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112365975333 A.U. after 14 cycles Convg = 0.7910D-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 -0.001986224 0.004756831 0.000704161 2 6 0.002299478 0.004009246 -0.000120692 3 1 -0.000021279 0.000150732 0.000032345 4 1 0.000206636 0.000136659 -0.000414091 5 6 -0.004845273 -0.004269250 -0.001161575 6 6 0.003576942 -0.002424527 -0.003301088 7 6 0.002696121 -0.000791985 0.001274930 8 6 -0.002567155 -0.001784372 0.002965071 9 1 0.000282869 0.000358824 -0.000017901 10 1 0.000021890 0.000026308 -0.000710918 11 1 0.000844651 -0.000624360 0.002868592 12 1 0.000519786 -0.000919546 0.000601731 13 1 0.000097846 -0.000677758 0.001237251 14 1 -0.000085554 -0.000158896 -0.000658859 15 1 -0.000457371 0.001290196 -0.000749630 16 1 -0.000583364 0.000921898 -0.002549326 ------------------------------------------------------------------- Cartesian Forces: Max 0.004845273 RMS 0.001901363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005883664 RMS 0.001287958 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 --- -0.10693 -0.01119 0.00567 0.00870 0.01395 Eigenvalues --- 0.01532 0.01830 0.01915 0.02593 0.03161 Eigenvalues --- 0.03299 0.03488 0.03767 0.03891 0.04073 Eigenvalues --- 0.04346 0.04543 0.04595 0.05176 0.06048 Eigenvalues --- 0.06989 0.07241 0.07416 0.10134 0.10723 Eigenvalues --- 0.10882 0.11901 0.13545 0.29257 0.30200 Eigenvalues --- 0.35831 0.36993 0.37693 0.38748 0.38853 Eigenvalues --- 0.38895 0.38928 0.42314 0.42853 0.43308 Eigenvalues --- 0.44344 0.78509 Eigenvectors required to have negative eigenvalues: R9 R6 D43 D9 D16 1 -0.61371 -0.54092 -0.21182 -0.16734 0.15690 D39 D6 D13 R12 D37 1 0.15471 -0.15462 0.14496 0.12486 -0.12447 RFO step: Lambda0=5.724221218D-05 Lambda=-1.22066973D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08888183 RMS(Int)= 0.00433088 Iteration 2 RMS(Cart)= 0.00530572 RMS(Int)= 0.00095731 Iteration 3 RMS(Cart)= 0.00001115 RMS(Int)= 0.00095726 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63839 0.00500 0.00000 0.00977 0.00956 2.64795 R2 2.08346 0.00015 0.00000 -0.00371 -0.00371 2.07975 R3 2.59719 0.00588 0.00000 0.07167 0.07124 2.66843 R4 2.08238 0.00017 0.00000 -0.00287 -0.00287 2.07951 R5 2.60230 0.00464 0.00000 0.05211 0.05233 2.65463 R6 4.08255 -0.00180 0.00000 -0.21266 -0.21279 3.86977 R7 2.08118 -0.00082 0.00000 -0.00864 -0.00864 2.07254 R8 2.07804 -0.00032 0.00000 -0.00570 -0.00570 2.07234 R9 3.96543 0.00439 0.00000 0.06651 0.06678 4.03222 R10 2.07675 0.00030 0.00000 -0.00094 -0.00094 2.07581 R11 2.08068 0.00026 0.00000 0.00103 0.00103 2.08171 R12 2.61241 -0.00117 0.00000 -0.00211 -0.00191 2.61050 R13 2.07971 -0.00084 0.00000 -0.00552 -0.00552 2.07419 R14 2.07827 -0.00066 0.00000 -0.00394 -0.00394 2.07433 R15 2.07868 0.00008 0.00000 0.00012 0.00012 2.07880 R16 2.07935 0.00019 0.00000 0.00131 0.00131 2.08066 A1 2.06199 0.00025 0.00000 0.01247 0.01211 2.07410 A2 2.11946 -0.00057 0.00000 -0.00575 -0.00553 2.11392 A3 2.08815 0.00025 0.00000 -0.00664 -0.00664 2.08152 A4 2.06434 0.00028 0.00000 0.01419 0.01338 2.07773 A5 2.11280 -0.00056 0.00000 -0.00868 -0.00798 2.10482 A6 2.09000 0.00026 0.00000 0.00146 0.00067 2.09067 A7 1.73071 0.00012 0.00000 0.03811 0.03719 1.76790 A8 2.11715 0.00069 0.00000 0.01255 0.01332 2.13046 A9 2.08962 0.00031 0.00000 -0.00386 -0.00404 2.08559 A10 1.56338 -0.00226 0.00000 -0.05692 -0.05792 1.50545 A11 1.77935 -0.00017 0.00000 -0.02811 -0.02645 1.75290 A12 2.00088 -0.00008 0.00000 0.00952 0.00801 2.00890 A13 1.71724 -0.00023 0.00000 0.03229 0.03020 1.74744 A14 2.09872 -0.00011 0.00000 0.00687 0.00566 2.10438 A15 2.12028 -0.00014 0.00000 -0.02571 -0.02487 2.09541 A16 1.77484 0.00079 0.00000 0.01318 0.01450 1.78934 A17 1.55691 -0.00014 0.00000 -0.01029 -0.00998 1.54693 A18 1.99830 0.00009 0.00000 0.00385 0.00360 2.00190 A19 1.91301 0.00256 0.00000 0.05343 0.05008 1.96309 A20 1.60182 -0.00196 0.00000 -0.02601 -0.02551 1.57631 A21 1.57101 -0.00202 0.00000 -0.05746 -0.05575 1.51527 A22 2.08995 0.00012 0.00000 0.01112 0.01111 2.10106 A23 2.09523 0.00051 0.00000 0.00838 0.00971 2.10494 A24 2.01278 -0.00012 0.00000 -0.00927 -0.01069 2.00210 A25 1.91095 -0.00033 0.00000 -0.01388 -0.01647 1.89448 A26 1.60298 0.00058 0.00000 0.04989 0.05058 1.65356 A27 1.55995 0.00009 0.00000 -0.00668 -0.00510 1.55485 A28 2.09306 -0.00016 0.00000 -0.01362 -0.01259 2.08047 A29 2.09817 -0.00001 0.00000 0.00535 0.00453 2.10270 A30 2.01162 0.00004 0.00000 -0.00354 -0.00390 2.00773 D1 -0.02210 0.00031 0.00000 0.01200 0.01159 -0.01051 D2 2.92752 0.00025 0.00000 0.05348 0.05204 2.97956 D3 -2.98664 0.00076 0.00000 0.01213 0.01260 -2.97405 D4 -0.03702 0.00070 0.00000 0.05362 0.05304 0.01602 D5 1.03654 -0.00108 0.00000 -0.02384 -0.02632 1.01021 D6 -0.62367 0.00139 0.00000 0.01737 0.01653 -0.60713 D7 2.94746 -0.00109 0.00000 -0.03405 -0.03530 2.91216 D8 -1.92540 -0.00062 0.00000 -0.02560 -0.02718 -1.95258 D9 2.69758 0.00185 0.00000 0.01561 0.01567 2.71325 D10 -0.01448 -0.00063 0.00000 -0.03581 -0.03615 -0.05064 D11 -1.06612 0.00102 0.00000 0.04628 0.04841 -1.01771 D12 -2.96594 0.00025 0.00000 0.00637 0.00783 -2.95810 D13 0.57862 0.00068 0.00000 0.04926 0.04984 0.62845 D14 1.88072 0.00096 0.00000 0.08973 0.09052 1.97124 D15 -0.01910 0.00019 0.00000 0.04981 0.04995 0.03085 D16 -2.75773 0.00062 0.00000 0.09271 0.09195 -2.66578 D17 -0.78310 -0.00024 0.00000 -0.09242 -0.09292 -0.87602 D18 -2.92196 -0.00018 0.00000 -0.10720 -0.10678 -3.02874 D19 1.34821 0.00003 0.00000 -0.09555 -0.09623 1.25197 D20 1.34053 0.00005 0.00000 -0.08673 -0.08777 1.25276 D21 -0.79832 0.00011 0.00000 -0.10150 -0.10163 -0.89996 D22 -2.81134 0.00033 0.00000 -0.08986 -0.09109 -2.90243 D23 -2.93331 -0.00056 0.00000 -0.09262 -0.09262 -3.02593 D24 1.21102 -0.00050 0.00000 -0.10740 -0.10649 1.10453 D25 -0.80200 -0.00029 0.00000 -0.09575 -0.09594 -0.89794 D26 1.03625 -0.00013 0.00000 -0.13072 -0.12941 0.90684 D27 -1.10598 -0.00013 0.00000 -0.13415 -0.13343 -1.23941 D28 -3.11749 -0.00018 0.00000 -0.13057 -0.12985 3.03585 D29 -3.09318 -0.00008 0.00000 -0.10811 -0.10721 3.08279 D30 1.04778 -0.00008 0.00000 -0.11154 -0.11124 0.93655 D31 -0.96372 -0.00013 0.00000 -0.10796 -0.10766 -1.07138 D32 -1.08833 0.00004 0.00000 -0.10538 -0.10465 -1.19297 D33 3.05264 0.00005 0.00000 -0.10882 -0.10867 2.94397 D34 1.04113 0.00000 0.00000 -0.10523 -0.10509 0.93604 D35 -0.14792 0.00029 0.00000 0.13351 0.13437 -0.01355 D36 1.66842 0.00071 0.00000 0.18002 0.18035 1.84877 D37 -1.91273 0.00040 0.00000 0.14853 0.14953 -1.76320 D38 1.66678 -0.00039 0.00000 0.14261 0.14261 1.80939 D39 -2.80006 0.00003 0.00000 0.18913 0.18859 -2.61148 D40 -0.09804 -0.00028 0.00000 0.15763 0.15777 0.05973 D41 -1.92654 0.00087 0.00000 0.16586 0.16635 -1.76019 D42 -0.11020 0.00129 0.00000 0.21237 0.21233 0.10213 D43 2.59183 0.00098 0.00000 0.18088 0.18151 2.77334 Item Value Threshold Converged? Maximum Force 0.005884 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.337301 0.001800 NO RMS Displacement 0.089714 0.001200 NO Predicted change in Energy=-6.151629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411067 0.292886 0.660737 2 6 0 0.980266 0.381855 0.520256 3 1 0 -0.985882 1.213083 0.845255 4 1 0 1.462020 1.368923 0.587746 5 6 0 -1.053686 -0.958542 0.782890 6 6 0 1.770372 -0.778901 0.478306 7 6 0 -0.125564 -1.725974 2.439117 8 6 0 1.251336 -1.653764 2.353976 9 1 0 2.865001 -0.712241 0.541381 10 1 0 1.392347 -1.685987 -0.019489 11 1 0 -0.694683 -1.851274 0.256597 12 1 0 -2.100966 -0.998485 1.105713 13 1 0 1.787701 -0.904787 2.955196 14 1 0 1.841429 -2.542826 2.082613 15 1 0 -0.641396 -2.683582 2.291942 16 1 0 -0.688972 -0.986135 3.022327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401235 0.000000 3 H 1.100556 2.159237 0.000000 4 H 2.161398 1.100430 2.466338 0.000000 5 C 1.412073 2.450021 2.173578 3.432776 0.000000 6 C 2.437351 1.404770 3.420466 2.172603 2.846111 7 C 2.705539 3.057422 3.452333 3.940354 2.047792 8 C 3.069216 2.753135 3.937029 3.507220 2.874852 9 H 3.428870 2.179385 4.316077 2.510329 3.933841 10 H 2.762417 2.176489 3.848165 3.115456 2.675083 11 H 2.200270 2.803896 3.133943 3.889820 1.096740 12 H 2.172878 3.426673 2.490439 4.309035 1.096634 13 H 3.396107 2.869901 4.077988 3.298582 3.577049 14 H 3.890595 3.425831 4.861234 4.204802 3.546961 15 H 3.401946 3.894298 4.170800 4.873545 2.328730 16 H 2.700042 3.304256 3.108755 4.012512 2.269109 6 7 8 9 10 6 C 0.000000 7 C 2.887265 0.000000 8 C 2.133758 1.381418 0.000000 9 H 1.098470 3.684092 2.603053 0.000000 10 H 1.101594 2.889705 2.377869 1.852422 0.000000 11 H 2.697338 2.258980 2.867926 3.748313 2.111691 12 H 3.927991 2.491871 3.636685 5.006120 3.733896 13 H 2.480147 2.145056 1.100053 2.650312 3.100859 14 H 2.385431 2.159491 1.101036 2.602717 2.314018 15 H 3.568432 1.097614 2.155645 4.386966 3.236359 16 H 3.544482 1.097690 2.158058 4.342906 3.751576 11 12 13 14 15 11 H 0.000000 12 H 1.850913 0.000000 13 H 3.786885 4.307098 0.000000 14 H 3.200694 4.345320 1.856733 0.000000 15 H 2.199592 2.525279 3.082941 2.495606 0.000000 16 H 2.897889 2.380607 2.478917 3.115971 1.848526 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 1.193914 -0.827877 -0.267782 2 6 0 1.354079 0.564162 -0.273432 3 1 0 1.752690 -1.429475 -1.000635 4 1 0 2.040908 1.019964 -1.002443 5 6 0 0.183816 -1.443129 0.503656 6 6 0 0.521248 1.382905 0.507230 7 6 0 -1.496300 -0.541391 -0.243024 8 6 0 -1.385684 0.835148 -0.277940 9 1 0 0.528346 2.473527 0.376347 10 1 0 0.182355 1.040348 1.497843 11 1 0 -0.125343 -1.048722 1.479208 12 1 0 -0.062299 -2.497402 0.328890 13 1 0 -1.233437 1.336994 -1.244940 14 1 0 -1.863117 1.453586 0.497864 15 1 0 -2.107830 -1.029828 0.526532 16 1 0 -1.338711 -1.137901 -1.150914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3745588 3.8494688 2.4347432 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 142.0524506304 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114603699479 A.U. after 15 cycles Convg = 0.3638D-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 0.006158422 -0.019070624 -0.000511607 2 6 -0.006853245 -0.017381483 0.000709590 3 1 -0.000017561 -0.000828373 -0.000527652 4 1 -0.000155961 -0.000707019 0.000496112 5 6 0.018363463 0.017479412 0.005430200 6 6 -0.013888937 0.008876021 0.010208737 7 6 -0.015671383 0.005464069 -0.004955732 8 6 0.013801098 0.005351226 -0.010866157 9 1 -0.001370704 0.001349308 0.000804705 10 1 0.000366434 0.000899176 -0.000140714 11 1 -0.000646104 0.001426381 -0.008735191 12 1 -0.002341884 0.001501086 -0.002496557 13 1 0.000851648 0.001124305 -0.002787681 14 1 -0.000940628 -0.000656036 0.002107729 15 1 0.000475912 -0.004305094 0.002100596 16 1 0.001869430 -0.000522355 0.009163621 ------------------------------------------------------------------- Cartesian Forces: Max 0.019070624 RMS 0.007448420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023288163 RMS 0.004623656 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 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11100 0.00094 0.00581 0.00931 0.01089 Eigenvalues --- 0.01488 0.01838 0.01953 0.02634 0.03118 Eigenvalues --- 0.03245 0.03486 0.03708 0.03916 0.04046 Eigenvalues --- 0.04328 0.04556 0.04591 0.05250 0.06429 Eigenvalues --- 0.07004 0.07276 0.08218 0.10324 0.10807 Eigenvalues --- 0.10930 0.11880 0.13542 0.29252 0.32083 Eigenvalues --- 0.35906 0.36994 0.38744 0.38842 0.38893 Eigenvalues --- 0.38927 0.39183 0.42366 0.42853 0.43953 Eigenvalues --- 0.44500 0.79791 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D16 D43 1 0.60039 0.56473 -0.18786 -0.17191 0.17026 D9 D13 D6 R12 D37 1 0.15897 -0.15310 0.14989 -0.13320 0.10007 RFO step: Lambda0=7.001910329D-04 Lambda=-6.16727433D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03981814 RMS(Int)= 0.00087438 Iteration 2 RMS(Cart)= 0.00098891 RMS(Int)= 0.00025158 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00025158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64795 -0.01686 0.00000 -0.00617 -0.00618 2.64177 R2 2.07975 -0.00077 0.00000 0.00190 0.00190 2.08165 R3 2.66843 -0.02329 0.00000 -0.04800 -0.04793 2.62050 R4 2.07951 -0.00067 0.00000 0.00190 0.00190 2.08141 R5 2.65463 -0.01973 0.00000 -0.03429 -0.03435 2.62028 R6 3.86977 0.00171 0.00000 0.12288 0.12274 3.99250 R7 2.07254 0.00282 0.00000 0.00738 0.00738 2.07992 R8 2.07234 0.00145 0.00000 0.00433 0.00433 2.07667 R9 4.03222 -0.01272 0.00000 -0.03641 -0.03626 3.99596 R10 2.07581 -0.00124 0.00000 0.00051 0.00051 2.07632 R11 2.08171 -0.00080 0.00000 -0.00118 -0.00118 2.08053 R12 2.61050 0.00859 0.00000 0.01252 0.01253 2.62303 R13 2.07419 0.00325 0.00000 0.00380 0.00380 2.07798 R14 2.07433 0.00356 0.00000 0.00288 0.00288 2.07721 R15 2.07880 -0.00034 0.00000 -0.00143 -0.00143 2.07737 R16 2.08066 -0.00049 0.00000 -0.00180 -0.00180 2.07885 A1 2.07410 -0.00067 0.00000 -0.00714 -0.00702 2.06708 A2 2.11392 0.00253 0.00000 0.00268 0.00241 2.11633 A3 2.08152 -0.00157 0.00000 0.00430 0.00446 2.08597 A4 2.07773 -0.00052 0.00000 -0.01009 -0.00991 2.06782 A5 2.10482 0.00189 0.00000 0.00977 0.00931 2.11413 A6 2.09067 -0.00122 0.00000 -0.00235 -0.00224 2.08844 A7 1.76790 0.00060 0.00000 -0.03243 -0.03254 1.73536 A8 2.13046 -0.00250 0.00000 -0.01377 -0.01351 2.11695 A9 2.08559 -0.00061 0.00000 0.00480 0.00494 2.09053 A10 1.50545 0.00653 0.00000 0.04353 0.04340 1.54885 A11 1.75290 -0.00021 0.00000 0.02230 0.02242 1.77532 A12 2.00890 0.00065 0.00000 -0.00244 -0.00336 2.00554 A13 1.74744 0.00094 0.00000 -0.01080 -0.01087 1.73657 A14 2.10438 0.00011 0.00000 -0.00896 -0.00905 2.09533 A15 2.09541 -0.00083 0.00000 0.01662 0.01643 2.11184 A16 1.78934 -0.00244 0.00000 -0.01263 -0.01291 1.77642 A17 1.54693 0.00209 0.00000 0.00148 0.00171 1.54864 A18 2.00190 0.00048 0.00000 0.00286 0.00279 2.00469 A19 1.96309 -0.00877 0.00000 -0.04262 -0.04297 1.92012 A20 1.57631 0.00583 0.00000 0.00658 0.00623 1.58254 A21 1.51527 0.00735 0.00000 0.06335 0.06340 1.57866 A22 2.10106 -0.00051 0.00000 -0.00925 -0.00951 2.09155 A23 2.10494 -0.00193 0.00000 -0.01467 -0.01400 2.09094 A24 2.00210 0.00107 0.00000 0.01617 0.01546 2.01756 A25 1.89448 -0.00040 0.00000 0.02513 0.02535 1.91984 A26 1.65356 -0.00095 0.00000 -0.06337 -0.06322 1.59034 A27 1.55485 0.00086 0.00000 0.01184 0.01172 1.56657 A28 2.08047 0.00028 0.00000 0.01261 0.01263 2.09310 A29 2.10270 0.00008 0.00000 -0.00789 -0.00809 2.09460 A30 2.00773 -0.00014 0.00000 0.00632 0.00620 2.01393 D1 -0.01051 -0.00017 0.00000 0.00546 0.00531 -0.00519 D2 2.97956 0.00090 0.00000 -0.01494 -0.01502 2.96455 D3 -2.97405 -0.00187 0.00000 0.00607 0.00589 -2.96816 D4 0.01602 -0.00080 0.00000 -0.01433 -0.01444 0.00158 D5 1.01021 0.00429 0.00000 0.02974 0.02966 1.03987 D6 -0.60713 -0.00337 0.00000 0.00121 0.00123 -0.60590 D7 2.91216 0.00419 0.00000 0.03723 0.03717 2.94933 D8 -1.95258 0.00250 0.00000 0.03150 0.03139 -1.92120 D9 2.71325 -0.00516 0.00000 0.00296 0.00296 2.71621 D10 -0.05064 0.00240 0.00000 0.03898 0.03890 -0.01174 D11 -1.01771 -0.00382 0.00000 -0.02188 -0.02199 -1.03970 D12 -2.95810 -0.00151 0.00000 0.00508 0.00496 -2.95314 D13 0.62845 -0.00099 0.00000 -0.02285 -0.02297 0.60549 D14 1.97124 -0.00268 0.00000 -0.04309 -0.04320 1.92803 D15 0.03085 -0.00037 0.00000 -0.01614 -0.01625 0.01460 D16 -2.66578 0.00015 0.00000 -0.04406 -0.04418 -2.70996 D17 -0.87602 0.00018 0.00000 -0.03087 -0.03046 -0.90648 D18 -3.02874 0.00029 0.00000 -0.01193 -0.01166 -3.04040 D19 1.25197 -0.00030 0.00000 -0.02650 -0.02689 1.22508 D20 1.25276 -0.00107 0.00000 -0.03800 -0.03807 1.21469 D21 -0.89996 -0.00096 0.00000 -0.01906 -0.01927 -0.91923 D22 -2.90243 -0.00155 0.00000 -0.03364 -0.03450 -2.93694 D23 -3.02593 0.00071 0.00000 -0.03268 -0.03204 -3.05798 D24 1.10453 0.00082 0.00000 -0.01374 -0.01324 1.09129 D25 -0.89794 0.00023 0.00000 -0.02831 -0.02847 -0.92642 D26 0.90684 -0.00102 0.00000 -0.00746 -0.00792 0.89892 D27 -1.23941 -0.00077 0.00000 -0.00056 -0.00066 -1.24007 D28 3.03585 -0.00068 0.00000 -0.00656 -0.00666 3.02919 D29 3.08279 -0.00144 0.00000 -0.02615 -0.02641 3.05638 D30 0.93655 -0.00119 0.00000 -0.01925 -0.01915 0.91740 D31 -1.07138 -0.00110 0.00000 -0.02525 -0.02515 -1.09653 D32 -1.19297 -0.00065 0.00000 -0.02384 -0.02414 -1.21711 D33 2.94397 -0.00040 0.00000 -0.01694 -0.01687 2.92709 D34 0.93604 -0.00031 0.00000 -0.02294 -0.02287 0.91316 D35 -0.01355 0.00008 0.00000 0.01895 0.01869 0.00514 D36 1.84877 -0.00124 0.00000 -0.03699 -0.03716 1.81161 D37 -1.76320 -0.00076 0.00000 -0.00880 -0.00894 -1.77214 D38 1.80939 0.00109 0.00000 -0.00823 -0.00822 1.80117 D39 -2.61148 -0.00023 0.00000 -0.06416 -0.06407 -2.67555 D40 0.05973 0.00025 0.00000 -0.03597 -0.03585 0.02388 D41 -1.76019 -0.00237 0.00000 -0.02539 -0.02552 -1.78571 D42 0.10213 -0.00369 0.00000 -0.08132 -0.08137 0.02075 D43 2.77334 -0.00321 0.00000 -0.05313 -0.05315 2.72019 Item Value Threshold Converged? Maximum Force 0.023288 0.000450 NO RMS Force 0.004624 0.000300 NO Maximum Displacement 0.151782 0.001800 NO RMS Displacement 0.039835 0.001200 NO Predicted change in Energy=-2.939793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415085 0.274693 0.662492 2 6 0 0.974440 0.356496 0.532738 3 1 0 -0.977708 1.198498 0.871009 4 1 0 1.454691 1.342025 0.638806 5 6 0 -1.059276 -0.950625 0.743604 6 6 0 1.757880 -0.786279 0.478683 7 6 0 -0.125360 -1.718629 2.476131 8 6 0 1.254429 -1.643086 2.345182 9 1 0 2.851149 -0.708057 0.555317 10 1 0 1.392604 -1.701490 -0.012337 11 1 0 -0.693170 -1.826911 0.187265 12 1 0 -2.120666 -0.991628 1.025393 13 1 0 1.814020 -0.861885 2.879068 14 1 0 1.832303 -2.541769 2.083249 15 1 0 -0.635893 -2.682935 2.339615 16 1 0 -0.656104 -0.984170 3.098348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397966 0.000000 3 H 1.101562 2.152737 0.000000 4 H 2.153096 1.101436 2.447669 0.000000 5 C 1.386710 2.426732 2.154441 3.404006 0.000000 6 C 2.425123 1.386591 3.402455 2.155746 2.834353 7 C 2.710454 3.048357 3.436938 3.903835 2.112742 8 C 3.049033 2.713241 3.902592 3.444229 2.897893 9 H 3.412560 2.157734 4.288911 2.481915 3.922462 10 H 2.761961 2.169625 3.848195 3.113009 2.673379 11 H 2.172535 2.769032 3.114734 3.854783 1.100647 12 H 2.155057 3.411719 2.475245 4.287023 1.098925 13 H 3.342743 2.773916 4.008894 3.163086 3.581049 14 H 3.873210 3.397050 4.832730 4.160873 3.561968 15 H 3.407207 3.885372 4.164033 4.843924 2.393200 16 H 2.752494 3.322411 3.135045 3.989484 2.389245 6 7 8 9 10 6 C 0.000000 7 C 2.899253 0.000000 8 C 2.114569 1.388046 0.000000 9 H 1.098740 3.683800 2.574375 0.000000 10 H 1.100971 2.914958 2.362287 1.853778 0.000000 11 H 2.678709 2.360730 2.912652 3.734902 2.099053 12 H 3.922267 2.571851 3.682052 5.002032 3.731468 13 H 2.402232 2.158139 1.099296 2.549336 3.040189 14 H 2.379478 2.159713 1.100081 2.595211 2.300192 15 H 3.576384 1.099622 2.157460 4.386721 3.257256 16 H 3.567790 1.099214 2.156749 4.340975 3.793167 11 12 13 14 15 11 H 0.000000 12 H 1.854158 0.000000 13 H 3.803036 4.351402 0.000000 14 H 3.237868 4.375838 1.858943 0.000000 15 H 2.317039 2.606194 3.099888 2.485487 0.000000 16 H 3.030840 2.538137 2.482851 3.106237 1.860615 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 1.255012 -0.703286 -0.283049 2 6 0 1.260513 0.694666 -0.285615 3 1 0 1.844518 -1.231540 -1.049124 4 1 0 1.857818 1.216093 -1.050142 5 6 0 0.372970 -1.417890 0.513385 6 6 0 0.384284 1.416439 0.510563 7 6 0 -1.455264 -0.689569 -0.255243 8 6 0 -1.452521 0.698471 -0.252372 9 1 0 0.277694 2.500741 0.368586 10 1 0 0.087137 1.048380 1.504733 11 1 0 0.073691 -1.050629 1.506851 12 1 0 0.260727 -2.501262 0.367298 13 1 0 -1.301912 1.248530 -1.192161 14 1 0 -1.989108 1.248143 0.535101 15 1 0 -2.013392 -1.237166 0.517932 16 1 0 -1.287127 -1.234275 -1.195082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3658519 3.8616625 2.4506818 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 142.1496649573 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111718257458 A.U. after 14 cycles Convg = 0.8173D-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 0.001848967 -0.002857343 -0.000084809 2 6 -0.001535865 -0.003167980 -0.000124460 3 1 -0.000040441 0.000001866 -0.000193268 4 1 0.000069314 -0.000061065 0.000066691 5 6 0.003353682 0.001977979 0.001888817 6 6 -0.003347917 0.001635127 0.002291217 7 6 0.002664219 0.001745764 -0.002367858 8 6 -0.002508759 0.000952957 -0.002409388 9 1 -0.000191089 0.000185275 -0.000032139 10 1 0.000225459 0.000319608 -0.000543687 11 1 -0.000230225 0.000424101 -0.000684383 12 1 0.000089055 -0.000078979 -0.000211916 13 1 -0.000050710 0.000009363 0.000148460 14 1 -0.000222363 -0.000490349 0.001102037 15 1 -0.000183755 -0.000086916 0.000029425 16 1 0.000060428 -0.000509409 0.001125260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003353682 RMS 0.001407220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003868602 RMS 0.000876746 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 6 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11210 -0.00548 0.00533 0.00921 0.01235 Eigenvalues --- 0.01453 0.01850 0.01913 0.02578 0.03179 Eigenvalues --- 0.03255 0.03547 0.03767 0.03930 0.04070 Eigenvalues --- 0.04370 0.04567 0.04593 0.05322 0.06599 Eigenvalues --- 0.07011 0.07256 0.08321 0.10403 0.10814 Eigenvalues --- 0.10916 0.11932 0.13553 0.29266 0.32536 Eigenvalues --- 0.36074 0.36997 0.38745 0.38851 0.38894 Eigenvalues --- 0.38927 0.39674 0.42364 0.42859 0.43951 Eigenvalues --- 0.45385 0.80209 Eigenvectors required to have negative eigenvalues: R9 R6 D43 D39 D16 1 0.61890 0.53660 0.18195 -0.17554 -0.16770 D13 D6 D9 R12 D37 1 -0.16128 0.15189 0.14949 -0.13400 0.11655 RFO step: Lambda0=3.696360888D-05 Lambda=-5.54478644D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08531312 RMS(Int)= 0.00400248 Iteration 2 RMS(Cart)= 0.00480090 RMS(Int)= 0.00115842 Iteration 3 RMS(Cart)= 0.00000936 RMS(Int)= 0.00115838 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64177 -0.00387 0.00000 -0.00702 -0.00625 2.63553 R2 2.08165 -0.00001 0.00000 0.00172 0.00172 2.08337 R3 2.62050 -0.00368 0.00000 -0.03323 -0.03350 2.58700 R4 2.08141 -0.00002 0.00000 0.00157 0.00157 2.08298 R5 2.62028 -0.00383 0.00000 -0.03315 -0.03212 2.58815 R6 3.99250 -0.00164 0.00000 0.06343 0.06363 4.05613 R7 2.07992 -0.00007 0.00000 -0.00080 -0.00080 2.07912 R8 2.07667 -0.00014 0.00000 -0.00055 -0.00055 2.07612 R9 3.99596 -0.00175 0.00000 0.01759 0.01681 4.01276 R10 2.07632 -0.00018 0.00000 0.00242 0.00242 2.07874 R11 2.08053 -0.00010 0.00000 0.00173 0.00173 2.08226 R12 2.62303 -0.00373 0.00000 -0.05875 -0.05939 2.56363 R13 2.07798 0.00016 0.00000 0.00167 0.00167 2.07965 R14 2.07721 0.00027 0.00000 0.00276 0.00276 2.07997 R15 2.07737 0.00005 0.00000 0.00601 0.00601 2.08337 R16 2.07885 0.00002 0.00000 0.00454 0.00454 2.08339 A1 2.06708 0.00008 0.00000 -0.00015 0.00027 2.06735 A2 2.11633 -0.00011 0.00000 -0.01344 -0.01552 2.10081 A3 2.08597 0.00004 0.00000 0.00578 0.00616 2.09213 A4 2.06782 0.00011 0.00000 0.00132 0.00085 2.06867 A5 2.11413 -0.00004 0.00000 -0.01259 -0.01350 2.10063 A6 2.08844 -0.00007 0.00000 0.00295 0.00278 2.09122 A7 1.73536 0.00025 0.00000 -0.01303 -0.01466 1.72070 A8 2.11695 -0.00016 0.00000 -0.00037 -0.00097 2.11598 A9 2.09053 -0.00006 0.00000 0.00672 0.00764 2.09816 A10 1.54885 0.00056 0.00000 0.01727 0.01755 1.56640 A11 1.77532 -0.00020 0.00000 0.00010 0.00105 1.77637 A12 2.00554 -0.00002 0.00000 -0.00796 -0.00809 1.99744 A13 1.73657 0.00030 0.00000 -0.03501 -0.03786 1.69871 A14 2.09533 -0.00016 0.00000 -0.00237 -0.00235 2.09297 A15 2.11184 -0.00006 0.00000 0.00223 0.00303 2.11487 A16 1.77642 -0.00025 0.00000 0.00243 0.00417 1.78060 A17 1.54864 0.00048 0.00000 0.06104 0.06118 1.60983 A18 2.00469 0.00002 0.00000 -0.00973 -0.01046 1.99423 A19 1.92012 -0.00043 0.00000 0.01142 0.00711 1.92723 A20 1.58254 0.00021 0.00000 -0.00829 -0.00740 1.57513 A21 1.57866 0.00063 0.00000 -0.04961 -0.04675 1.53191 A22 2.09155 -0.00006 0.00000 0.01327 0.01405 2.10560 A23 2.09094 0.00001 0.00000 0.01834 0.01767 2.10861 A24 2.01756 -0.00012 0.00000 -0.01382 -0.01469 2.00287 A25 1.91984 -0.00042 0.00000 -0.02917 -0.03431 1.88552 A26 1.59034 0.00032 0.00000 0.03292 0.03413 1.62447 A27 1.56657 0.00068 0.00000 0.03118 0.03422 1.60079 A28 2.09310 -0.00001 0.00000 -0.00710 -0.00629 2.08681 A29 2.09460 -0.00028 0.00000 0.00167 0.00209 2.09669 A30 2.01393 0.00008 0.00000 -0.00878 -0.01001 2.00392 D1 -0.00519 0.00009 0.00000 -0.02824 -0.02788 -0.03307 D2 2.96455 0.00012 0.00000 -0.08328 -0.08355 2.88100 D3 -2.96816 -0.00003 0.00000 0.02121 0.02200 -2.94616 D4 0.00158 0.00000 0.00000 -0.03384 -0.03366 -0.03208 D5 1.03987 0.00037 0.00000 0.02305 0.02209 1.06196 D6 -0.60590 -0.00042 0.00000 0.01069 0.01056 -0.59535 D7 2.94933 0.00027 0.00000 0.01703 0.01641 2.96574 D8 -1.92120 0.00025 0.00000 0.07364 0.07332 -1.84788 D9 2.71621 -0.00054 0.00000 0.06129 0.06178 2.77799 D10 -0.01174 0.00015 0.00000 0.06763 0.06763 0.05589 D11 -1.03970 -0.00037 0.00000 -0.05373 -0.05183 -1.09153 D12 -2.95314 -0.00021 0.00000 -0.03218 -0.03099 -2.98413 D13 0.60549 0.00037 0.00000 -0.00240 -0.00211 0.60338 D14 1.92803 -0.00033 0.00000 -0.10960 -0.10842 1.81961 D15 0.01460 -0.00016 0.00000 -0.08805 -0.08758 -0.07299 D16 -2.70996 0.00041 0.00000 -0.05827 -0.05871 -2.76867 D17 -0.90648 -0.00019 0.00000 0.09722 0.09839 -0.80809 D18 -3.04040 -0.00011 0.00000 0.08358 0.08455 -2.95584 D19 1.22508 -0.00001 0.00000 0.09836 0.09923 1.32431 D20 1.21469 -0.00023 0.00000 0.09898 0.09933 1.31401 D21 -0.91923 -0.00015 0.00000 0.08534 0.08549 -0.83374 D22 -2.93694 -0.00005 0.00000 0.10012 0.10016 -2.83677 D23 -3.05798 -0.00015 0.00000 0.09462 0.09504 -2.96294 D24 1.09129 -0.00007 0.00000 0.08098 0.08121 1.17250 D25 -0.92642 0.00004 0.00000 0.09576 0.09588 -0.83054 D26 0.89892 0.00009 0.00000 0.16582 0.16563 1.06454 D27 -1.24007 0.00007 0.00000 0.16642 0.16677 -1.07329 D28 3.02919 -0.00003 0.00000 0.17444 0.17413 -3.07987 D29 3.05638 -0.00006 0.00000 0.15143 0.15122 -3.07558 D30 0.91740 -0.00008 0.00000 0.15203 0.15236 1.06976 D31 -1.09653 -0.00018 0.00000 0.16005 0.15972 -0.93681 D32 -1.21711 0.00004 0.00000 0.15507 0.15542 -1.06169 D33 2.92709 0.00002 0.00000 0.15568 0.15657 3.08366 D34 0.91316 -0.00007 0.00000 0.16369 0.16392 1.07708 D35 0.00514 0.00007 0.00000 -0.15597 -0.15425 -0.14910 D36 1.81161 0.00017 0.00000 -0.13786 -0.13770 1.67390 D37 -1.77214 -0.00037 0.00000 -0.17651 -0.17512 -1.94727 D38 1.80117 0.00001 0.00000 -0.15203 -0.15157 1.64961 D39 -2.67555 0.00012 0.00000 -0.13392 -0.13502 -2.81057 D40 0.02388 -0.00042 0.00000 -0.17257 -0.17244 -0.14856 D41 -1.78571 -0.00044 0.00000 -0.11046 -0.10886 -1.89457 D42 0.02075 -0.00033 0.00000 -0.09235 -0.09231 -0.07156 D43 2.72019 -0.00087 0.00000 -0.13099 -0.12974 2.59045 Item Value Threshold Converged? Maximum Force 0.003869 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.306701 0.001800 NO RMS Displacement 0.086323 0.001200 NO Predicted change in Energy=-2.060142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399128 0.279964 0.682556 2 6 0 0.985567 0.323283 0.521870 3 1 0 -0.921307 1.201096 0.989617 4 1 0 1.503664 1.283807 0.676662 5 6 0 -1.053487 -0.921693 0.726595 6 6 0 1.709976 -0.836441 0.444062 7 6 0 -0.091402 -1.747295 2.458607 8 6 0 1.251761 -1.572602 2.382412 9 1 0 2.809133 -0.799344 0.467013 10 1 0 1.297339 -1.735168 -0.041911 11 1 0 -0.709292 -1.780919 0.131825 12 1 0 -2.112324 -0.964368 1.016491 13 1 0 1.717391 -0.709016 2.885262 14 1 0 1.916023 -2.441792 2.245548 15 1 0 -0.542272 -2.728682 2.247168 16 1 0 -0.713387 -1.076581 3.070785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394660 0.000000 3 H 1.102470 2.150700 0.000000 4 H 2.151360 1.102266 2.446480 0.000000 5 C 1.368980 2.397837 2.143102 3.377240 0.000000 6 C 2.398241 1.369592 3.372364 2.142923 2.779177 7 C 2.712717 3.032838 3.397011 3.860977 2.146414 8 C 3.007814 2.669617 3.788866 3.336482 2.911972 9 H 3.391800 2.142124 4.265098 2.467331 3.873266 10 H 2.731961 2.156912 3.822053 3.110165 2.603599 11 H 2.155631 2.729899 3.110172 3.819236 1.100223 12 H 2.143575 3.391109 2.471534 4.271433 1.098633 13 H 3.210864 2.680826 3.768915 2.982438 3.518926 14 H 3.900105 3.388576 4.785230 4.063438 3.665502 15 H 3.394179 3.824322 4.143460 4.769949 2.416338 16 H 2.764527 3.367942 3.092298 4.027229 2.373791 6 7 8 9 10 6 C 0.000000 7 C 2.851843 0.000000 8 C 2.123463 1.356617 0.000000 9 H 1.100023 3.643921 2.586908 0.000000 10 H 1.101884 2.860304 2.430195 1.849403 0.000000 11 H 2.615796 2.407662 2.992368 3.668127 2.014658 12 H 3.867042 2.603229 3.681407 4.954785 3.652417 13 H 2.444534 2.128800 1.102474 2.654805 3.130139 14 H 2.421767 2.134824 1.102482 2.580400 2.472763 15 H 3.450274 1.100504 2.138543 4.257137 3.100182 16 H 3.581903 1.100675 2.140491 4.389150 3.763727 11 12 13 14 15 11 H 0.000000 12 H 1.848753 0.000000 13 H 3.823504 4.268984 0.000000 14 H 3.434655 4.463287 1.857740 0.000000 15 H 2.323969 2.663162 3.097142 2.474979 0.000000 16 H 3.022184 2.487919 2.465402 3.075486 1.853932 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 1.285340 -0.595011 -0.328705 2 6 0 1.178854 0.794860 -0.284044 3 1 0 1.821247 -1.053753 -1.175937 4 1 0 1.661160 1.385595 -1.079912 5 6 0 0.520729 -1.374591 0.496966 6 6 0 0.281308 1.393545 0.559621 7 6 0 -1.418529 -0.768402 -0.195063 8 6 0 -1.482251 0.582544 -0.301328 9 1 0 0.095916 2.475291 0.485430 10 1 0 0.050152 0.961199 1.546430 11 1 0 0.256903 -1.042529 1.512162 12 1 0 0.481322 -2.462622 0.349897 13 1 0 -1.296963 1.060776 -1.277245 14 1 0 -2.122934 1.161966 0.383698 15 1 0 -1.888914 -1.287056 0.653964 16 1 0 -1.250593 -1.396537 -1.083167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4342196 3.8697453 2.5077523 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 142.6660632490 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113781308843 A.U. after 13 cycles Convg = 0.9812D-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 -0.007233103 0.007345683 0.004263498 2 6 0.006843904 0.009555919 0.002216220 3 1 -0.000323271 0.000647601 -0.002092448 4 1 -0.000175197 0.000567031 -0.001465485 5 6 -0.012092615 -0.003775973 -0.007489435 6 6 0.012315056 -0.004386635 -0.009880502 7 6 -0.023256030 -0.006260058 0.006549477 8 6 0.022284819 -0.001444096 0.007073119 9 1 -0.000022919 -0.000769682 0.001456061 10 1 0.000902907 -0.001327151 0.003523339 11 1 -0.000056236 -0.001670921 0.001769064 12 1 -0.000306336 -0.000638091 0.001092861 13 1 0.001281781 -0.000459181 -0.001811797 14 1 0.000609348 0.002258865 -0.004476179 15 1 -0.000343028 -0.000350867 0.000103141 16 1 -0.000429079 0.000707554 -0.000830934 ------------------------------------------------------------------- Cartesian Forces: Max 0.023256030 RMS 0.006437653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027764354 RMS 0.004164064 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 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11351 -0.00278 0.00181 0.00916 0.01283 Eigenvalues --- 0.01507 0.01778 0.01945 0.02546 0.03171 Eigenvalues --- 0.03271 0.03536 0.03837 0.03974 0.04087 Eigenvalues --- 0.04374 0.04557 0.04669 0.05599 0.06574 Eigenvalues --- 0.07029 0.07323 0.08418 0.10367 0.10735 Eigenvalues --- 0.10877 0.11996 0.13563 0.29252 0.33852 Eigenvalues --- 0.36517 0.37008 0.38747 0.38851 0.38894 Eigenvalues --- 0.38931 0.40456 0.42379 0.42863 0.44046 Eigenvalues --- 0.47015 0.82009 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D43 D16 1 -0.61185 -0.54797 0.17809 -0.17632 0.17114 D9 D13 D6 R12 D37 1 -0.16270 0.15803 -0.15779 0.11522 -0.10360 RFO step: Lambda0=2.490854699D-04 Lambda=-3.90062055D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09315577 RMS(Int)= 0.00729716 Iteration 2 RMS(Cart)= 0.00701689 RMS(Int)= 0.00127017 Iteration 3 RMS(Cart)= 0.00005922 RMS(Int)= 0.00126842 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00126842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63553 0.01657 0.00000 0.00038 0.00043 2.63596 R2 2.08337 0.00011 0.00000 -0.00148 -0.00148 2.08189 R3 2.58700 0.01236 0.00000 0.02531 0.02532 2.61232 R4 2.08298 0.00021 0.00000 0.00070 0.00070 2.08368 R5 2.58815 0.01282 0.00000 0.01593 0.01598 2.60414 R6 4.05613 0.00626 0.00000 -0.04595 -0.04580 4.01034 R7 2.07912 0.00033 0.00000 0.00171 0.00171 2.08083 R8 2.07612 0.00061 0.00000 0.00378 0.00378 2.07990 R9 4.01276 0.00371 0.00000 0.05036 0.05016 4.06293 R10 2.07874 -0.00002 0.00000 -0.00042 -0.00042 2.07832 R11 2.08226 -0.00081 0.00000 -0.00307 -0.00307 2.07919 R12 2.56363 0.02776 0.00000 -0.01668 -0.01672 2.54691 R13 2.07965 0.00043 0.00000 0.00367 0.00367 2.08332 R14 2.07997 0.00021 0.00000 -0.00440 -0.00440 2.07558 R15 2.08337 -0.00064 0.00000 -0.00887 -0.00887 2.07451 R16 2.08339 -0.00086 0.00000 -0.00200 -0.00200 2.08139 A1 2.06735 -0.00151 0.00000 0.00890 0.00648 2.07383 A2 2.10081 0.00245 0.00000 0.02272 0.01914 2.11995 A3 2.09213 -0.00074 0.00000 -0.00406 -0.00646 2.08567 A4 2.06867 -0.00090 0.00000 -0.00590 -0.00698 2.06169 A5 2.10063 0.00114 0.00000 0.03632 0.03411 2.13474 A6 2.09122 -0.00008 0.00000 -0.01087 -0.01198 2.07924 A7 1.72070 -0.00045 0.00000 0.04977 0.04974 1.77043 A8 2.11598 0.00023 0.00000 0.00001 -0.00115 2.11483 A9 2.09816 0.00092 0.00000 -0.03487 -0.03474 2.06343 A10 1.56640 -0.00204 0.00000 0.01217 0.01166 1.57807 A11 1.77637 0.00042 0.00000 -0.01807 -0.01694 1.75943 A12 1.99744 -0.00036 0.00000 0.01760 0.01745 2.01489 A13 1.69871 -0.00077 0.00000 0.03613 0.03430 1.73301 A14 2.09297 0.00156 0.00000 -0.02834 -0.02854 2.06444 A15 2.11487 0.00013 0.00000 0.02816 0.02831 2.14318 A16 1.78060 0.00030 0.00000 -0.01046 -0.00896 1.77164 A17 1.60983 -0.00281 0.00000 -0.09828 -0.09760 1.51223 A18 1.99423 -0.00035 0.00000 0.03061 0.02843 2.02267 A19 1.92723 -0.00085 0.00000 0.02410 0.02180 1.94903 A20 1.57513 -0.00004 0.00000 -0.01805 -0.01712 1.55801 A21 1.53191 0.00025 0.00000 0.09669 0.09647 1.62838 A22 2.10560 0.00103 0.00000 -0.04499 -0.04543 2.06017 A23 2.10861 -0.00067 0.00000 0.00816 0.00399 2.11260 A24 2.00287 -0.00012 0.00000 -0.00162 -0.00295 1.99992 A25 1.88552 0.00252 0.00000 0.02536 0.02353 1.90905 A26 1.62447 -0.00180 0.00000 -0.08804 -0.08680 1.53767 A27 1.60079 -0.00358 0.00000 -0.06220 -0.06088 1.53991 A28 2.08681 -0.00048 0.00000 0.05321 0.05228 2.13908 A29 2.09669 0.00225 0.00000 -0.02409 -0.02533 2.07137 A30 2.00392 -0.00063 0.00000 0.02697 0.02120 2.02512 D1 -0.03307 0.00020 0.00000 0.07277 0.07287 0.03980 D2 2.88100 0.00093 0.00000 0.16787 0.16767 3.04867 D3 -2.94616 -0.00071 0.00000 -0.06208 -0.06245 -3.00861 D4 -0.03208 0.00002 0.00000 0.03302 0.03235 0.00027 D5 1.06196 -0.00127 0.00000 -0.07216 -0.07301 0.98895 D6 -0.59535 0.00139 0.00000 -0.11756 -0.11794 -0.71329 D7 2.96574 -0.00074 0.00000 -0.07339 -0.07420 2.89154 D8 -1.84788 -0.00210 0.00000 -0.21068 -0.21096 -2.05884 D9 2.77799 0.00056 0.00000 -0.25609 -0.25588 2.52211 D10 0.05589 -0.00157 0.00000 -0.21192 -0.21214 -0.15624 D11 -1.09153 0.00154 0.00000 0.07151 0.07233 -1.01920 D12 -2.98413 0.00117 0.00000 0.06986 0.07093 -2.91320 D13 0.60338 -0.00225 0.00000 -0.01673 -0.01688 0.58650 D14 1.81961 0.00218 0.00000 0.16859 0.16879 1.98840 D15 -0.07299 0.00181 0.00000 0.16695 0.16738 0.09439 D16 -2.76867 -0.00161 0.00000 0.08035 0.07957 -2.68910 D17 -0.80809 0.00154 0.00000 0.02563 0.02463 -0.78346 D18 -2.95584 0.00064 0.00000 0.07702 0.07707 -2.87877 D19 1.32431 0.00076 0.00000 0.07918 0.08020 1.40451 D20 1.31401 0.00138 0.00000 0.03213 0.03141 1.34543 D21 -0.83374 0.00048 0.00000 0.08352 0.08386 -0.74988 D22 -2.83677 0.00060 0.00000 0.08568 0.08698 -2.74979 D23 -2.96294 0.00059 0.00000 0.05130 0.05023 -2.91270 D24 1.17250 -0.00031 0.00000 0.10268 0.10268 1.27518 D25 -0.83054 -0.00019 0.00000 0.10485 0.10581 -0.72473 D26 1.06454 -0.00236 0.00000 -0.10622 -0.10612 0.95842 D27 -1.07329 -0.00177 0.00000 -0.13388 -0.13247 -1.20577 D28 -3.07987 -0.00078 0.00000 -0.15126 -0.15266 3.05066 D29 -3.07558 -0.00088 0.00000 -0.12723 -0.12766 3.07994 D30 1.06976 -0.00029 0.00000 -0.15490 -0.15401 0.91575 D31 -0.93681 0.00071 0.00000 -0.17228 -0.17420 -1.11101 D32 -1.06169 -0.00191 0.00000 -0.12212 -0.12136 -1.18304 D33 3.08366 -0.00132 0.00000 -0.14978 -0.14770 2.93596 D34 1.07708 -0.00032 0.00000 -0.16716 -0.16789 0.90919 D35 -0.14910 -0.00001 0.00000 0.04391 0.04494 -0.10416 D36 1.67390 -0.00080 0.00000 -0.02320 -0.02326 1.65064 D37 -1.94727 0.00171 0.00000 0.11577 0.11656 -1.83071 D38 1.64961 -0.00012 0.00000 0.01429 0.01435 1.66396 D39 -2.81057 -0.00091 0.00000 -0.05282 -0.05385 -2.86442 D40 -0.14856 0.00160 0.00000 0.08615 0.08597 -0.06259 D41 -1.89457 0.00057 0.00000 -0.09812 -0.09711 -1.99168 D42 -0.07156 -0.00022 0.00000 -0.16523 -0.16531 -0.23687 D43 2.59045 0.00229 0.00000 -0.02626 -0.02549 2.56496 Item Value Threshold Converged? Maximum Force 0.027764 0.000450 NO RMS Force 0.004164 0.000300 NO Maximum Displacement 0.425963 0.001800 NO RMS Displacement 0.094491 0.001200 NO Predicted change in Energy=-2.900720D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.402352 0.292112 0.657568 2 6 0 0.984085 0.341957 0.512568 3 1 0 -0.959503 1.236529 0.764207 4 1 0 1.475365 1.328437 0.548732 5 6 0 -1.072352 -0.910940 0.778988 6 6 0 1.762787 -0.794565 0.481533 7 6 0 -0.105409 -1.762864 2.465074 8 6 0 1.233742 -1.630201 2.390553 9 1 0 2.851997 -0.682978 0.585132 10 1 0 1.416493 -1.742455 0.043176 11 1 0 -0.792788 -1.783205 0.167860 12 1 0 -2.116291 -0.892542 1.127198 13 1 0 1.772241 -0.798351 2.862963 14 1 0 1.838952 -2.513732 2.133214 15 1 0 -0.544613 -2.740140 2.205425 16 1 0 -0.694099 -1.172813 3.180373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394889 0.000000 3 H 1.101686 2.154324 0.000000 4 H 2.147472 1.102637 2.446111 0.000000 5 C 1.382381 2.422739 2.150483 3.399808 0.000000 6 C 2.428926 1.378050 3.408241 2.143424 2.853074 7 C 2.752849 3.070757 3.552293 3.965773 2.122178 8 C 3.061916 2.734697 3.958973 3.493455 2.903885 9 H 3.398063 2.131866 4.271312 2.437669 3.935742 10 H 2.797344 2.179926 3.878090 3.112785 2.725286 11 H 2.167762 2.791489 3.082566 3.869354 1.101126 12 H 2.135777 3.393241 2.450075 4.262319 1.100635 13 H 3.283555 2.728709 4.000992 3.157060 3.528078 14 H 3.882491 3.392971 4.875448 4.171935 3.588671 15 H 3.407440 3.834319 4.250075 4.835108 2.378908 16 H 2.931836 3.496858 3.422459 4.229463 2.445057 6 7 8 9 10 6 C 0.000000 7 C 2.891745 0.000000 8 C 2.150008 1.347768 0.000000 9 H 1.099802 3.666959 2.602985 0.000000 10 H 1.100259 2.860453 2.357155 1.864639 0.000000 11 H 2.758036 2.397936 3.011743 3.830023 2.213172 12 H 3.933666 2.567298 3.655534 5.002163 3.791835 13 H 2.381452 2.148061 1.097782 2.523431 2.994844 14 H 2.385244 2.110562 1.101422 2.602784 2.267510 15 H 3.475796 1.102446 2.104468 4.288850 3.084904 16 H 3.669209 1.098348 2.132977 4.421540 3.823754 11 12 13 14 15 11 H 0.000000 12 H 1.861523 0.000000 13 H 3.848752 4.259393 0.000000 14 H 3.364869 4.391386 1.865346 0.000000 15 H 2.264726 2.654498 3.093657 2.395382 0.000000 16 H 3.075313 2.513306 2.514717 3.051385 1.851860 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 1.259743 -0.715063 -0.286051 2 6 0 1.278838 0.679462 -0.260534 3 1 0 1.922446 -1.242496 -0.990574 4 1 0 1.932557 1.203558 -0.977320 5 6 0 0.355993 -1.438258 0.469727 6 6 0 0.406213 1.414050 0.512724 7 6 0 -1.491167 -0.644956 -0.210208 8 6 0 -1.455611 0.699911 -0.291110 9 1 0 0.326282 2.494696 0.324629 10 1 0 0.041715 1.068542 1.491671 11 1 0 0.111742 -1.143497 1.502169 12 1 0 0.220038 -2.505588 0.237950 13 1 0 -1.214899 1.229637 -1.222010 14 1 0 -1.975569 1.289795 0.480129 15 1 0 -1.990723 -1.098658 0.661564 16 1 0 -1.497645 -1.266863 -1.115502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4091030 3.8064847 2.4168502 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 142.0471358503 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115351584120 A.U. after 14 cycles Convg = 0.3542D-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 -0.005503174 -0.004353547 -0.004123016 2 6 0.004743461 -0.000311306 -0.004310541 3 1 0.001123462 0.000236624 0.004909011 4 1 0.000036465 0.000202959 0.002031311 5 6 -0.003513278 0.007250106 -0.003722133 6 6 0.001256898 0.004314138 -0.002734057 7 6 -0.033201749 -0.010165716 0.008748155 8 6 0.035261677 0.002708216 -0.003164607 9 1 0.000296568 -0.002561474 -0.001473048 10 1 -0.000655142 0.001563367 0.000129287 11 1 0.002361973 -0.000829149 0.004319694 12 1 -0.000129085 -0.002252866 -0.001187553 13 1 0.000134278 -0.000827670 0.003858125 14 1 0.003702867 0.001224451 -0.000538957 15 1 -0.003220711 -0.000857056 0.000988265 16 1 -0.002694509 0.004658924 -0.003729936 ------------------------------------------------------------------- Cartesian Forces: Max 0.035261677 RMS 0.007793669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038447339 RMS 0.004453357 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 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11335 0.00061 0.00785 0.00917 0.01458 Eigenvalues --- 0.01521 0.01829 0.02005 0.02584 0.03181 Eigenvalues --- 0.03273 0.03530 0.03809 0.03953 0.04093 Eigenvalues --- 0.04357 0.04564 0.04716 0.05618 0.06523 Eigenvalues --- 0.07019 0.07346 0.08462 0.10294 0.10923 Eigenvalues --- 0.11061 0.12022 0.13555 0.29258 0.34804 Eigenvalues --- 0.36908 0.37096 0.38747 0.38853 0.38895 Eigenvalues --- 0.38934 0.40521 0.42378 0.42867 0.44348 Eigenvalues --- 0.47820 0.82175 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D43 D16 1 -0.61605 -0.54484 0.18148 -0.17492 0.16953 D13 D6 D9 R12 D37 1 0.16068 -0.15234 -0.15082 0.11823 -0.10727 RFO step: Lambda0=6.479177574D-05 Lambda=-7.68077039D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04380041 RMS(Int)= 0.00118510 Iteration 2 RMS(Cart)= 0.00121031 RMS(Int)= 0.00029633 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00029633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63596 0.00701 0.00000 0.00378 0.00395 2.63991 R2 2.08189 0.00011 0.00000 0.00176 0.00176 2.08365 R3 2.61232 -0.00123 0.00000 -0.01426 -0.01421 2.59811 R4 2.08368 0.00026 0.00000 0.00062 0.00062 2.08430 R5 2.60414 0.00003 0.00000 -0.01203 -0.01189 2.59225 R6 4.01034 0.00109 0.00000 -0.07961 -0.07950 3.93084 R7 2.08083 -0.00114 0.00000 -0.00159 -0.00159 2.07923 R8 2.07990 -0.00029 0.00000 -0.00042 -0.00042 2.07948 R9 4.06293 0.00471 0.00000 0.03776 0.03753 4.10045 R10 2.07832 -0.00010 0.00000 -0.00057 -0.00057 2.07775 R11 2.07919 -0.00119 0.00000 -0.00097 -0.00097 2.07822 R12 2.54691 0.03845 0.00000 0.11636 0.11620 2.66311 R13 2.08332 0.00181 0.00000 -0.00216 -0.00216 2.08117 R14 2.07558 0.00152 0.00000 -0.00014 -0.00014 2.07544 R15 2.07451 0.00110 0.00000 -0.00097 -0.00097 2.07354 R16 2.08139 0.00118 0.00000 -0.00269 -0.00269 2.07870 A1 2.07383 -0.00207 0.00000 -0.01356 -0.01409 2.05975 A2 2.11995 0.00338 0.00000 0.01245 0.01212 2.13207 A3 2.08567 -0.00135 0.00000 -0.00367 -0.00432 2.08135 A4 2.06169 -0.00094 0.00000 -0.00294 -0.00319 2.05849 A5 2.13474 0.00174 0.00000 -0.00427 -0.00407 2.13067 A6 2.07924 -0.00079 0.00000 0.00464 0.00448 2.08372 A7 1.77043 0.00101 0.00000 0.00686 0.00663 1.77706 A8 2.11483 -0.00023 0.00000 0.01634 0.01622 2.13105 A9 2.06343 0.00171 0.00000 0.01223 0.01220 2.07563 A10 1.57807 -0.00172 0.00000 -0.02645 -0.02617 1.55190 A11 1.75943 -0.00190 0.00000 -0.01652 -0.01657 1.74286 A12 2.01489 -0.00043 0.00000 -0.01332 -0.01390 2.00099 A13 1.73301 0.00010 0.00000 -0.00822 -0.00797 1.72504 A14 2.06444 0.00181 0.00000 0.02024 0.02013 2.08456 A15 2.14318 -0.00135 0.00000 -0.01368 -0.01373 2.12945 A16 1.77164 -0.00123 0.00000 -0.00326 -0.00306 1.76858 A17 1.51223 0.00138 0.00000 0.03358 0.03337 1.54560 A18 2.02267 -0.00065 0.00000 -0.01512 -0.01523 2.00744 A19 1.94903 -0.00302 0.00000 -0.00953 -0.01006 1.93897 A20 1.55801 0.00041 0.00000 0.02000 0.02023 1.57824 A21 1.62838 -0.00124 0.00000 -0.03225 -0.03240 1.59598 A22 2.06017 0.00229 0.00000 0.00255 0.00261 2.06278 A23 2.11260 0.00077 0.00000 -0.00593 -0.00645 2.10615 A24 1.99992 -0.00120 0.00000 0.01654 0.01667 2.01660 A25 1.90905 -0.00299 0.00000 -0.01179 -0.01228 1.89677 A26 1.53767 0.00246 0.00000 0.06092 0.06159 1.59926 A27 1.53991 0.00062 0.00000 0.01607 0.01641 1.55632 A28 2.13908 -0.00142 0.00000 -0.03270 -0.03313 2.10595 A29 2.07137 0.00253 0.00000 0.00376 0.00342 2.07479 A30 2.02512 -0.00117 0.00000 0.00870 0.00721 2.03233 D1 0.03980 -0.00036 0.00000 -0.01455 -0.01423 0.02557 D2 3.04867 -0.00035 0.00000 -0.03677 -0.03633 3.01234 D3 -3.00861 0.00027 0.00000 0.04526 0.04546 -2.96315 D4 0.00027 0.00028 0.00000 0.02304 0.02335 0.02362 D5 0.98895 0.00190 0.00000 0.02162 0.02175 1.01070 D6 -0.71329 0.00340 0.00000 0.04442 0.04451 -0.66878 D7 2.89154 0.00095 0.00000 0.01100 0.01091 2.90245 D8 -2.05884 0.00257 0.00000 0.08234 0.08265 -1.97619 D9 2.52211 0.00407 0.00000 0.10514 0.10541 2.62752 D10 -0.15624 0.00162 0.00000 0.07172 0.07181 -0.08444 D11 -1.01920 -0.00198 0.00000 -0.00959 -0.00925 -1.02845 D12 -2.91320 -0.00121 0.00000 -0.00774 -0.00763 -2.92083 D13 0.58650 -0.00050 0.00000 0.02294 0.02302 0.60951 D14 1.98840 -0.00197 0.00000 -0.03259 -0.03225 1.95615 D15 0.09439 -0.00120 0.00000 -0.03074 -0.03062 0.06377 D16 -2.68910 -0.00049 0.00000 -0.00006 0.00003 -2.68907 D17 -0.78346 0.00175 0.00000 -0.04033 -0.04048 -0.82394 D18 -2.87877 -0.00030 0.00000 -0.05012 -0.05021 -2.92898 D19 1.40451 0.00089 0.00000 -0.06745 -0.06727 1.33724 D20 1.34543 0.00123 0.00000 -0.02902 -0.02926 1.31617 D21 -0.74988 -0.00082 0.00000 -0.03880 -0.03899 -0.78887 D22 -2.74979 0.00038 0.00000 -0.05613 -0.05605 -2.80584 D23 -2.91270 0.00023 0.00000 -0.05004 -0.04998 -2.96268 D24 1.27518 -0.00182 0.00000 -0.05982 -0.05971 1.21546 D25 -0.72473 -0.00062 0.00000 -0.07715 -0.07677 -0.80151 D26 0.95842 -0.00181 0.00000 -0.03402 -0.03391 0.92451 D27 -1.20577 -0.00068 0.00000 -0.02092 -0.02069 -1.22646 D28 3.05066 0.00064 0.00000 -0.02571 -0.02605 3.02460 D29 3.07994 -0.00024 0.00000 -0.01622 -0.01608 3.06386 D30 0.91575 0.00089 0.00000 -0.00312 -0.00286 0.91289 D31 -1.11101 0.00222 0.00000 -0.00791 -0.00822 -1.11923 D32 -1.18304 -0.00067 0.00000 -0.02513 -0.02499 -1.20803 D33 2.93596 0.00046 0.00000 -0.01203 -0.01177 2.92418 D34 0.90919 0.00179 0.00000 -0.01682 -0.01713 0.89206 D35 -0.10416 0.00005 0.00000 0.04647 0.04654 -0.05762 D36 1.65064 0.00038 0.00000 0.10035 0.10010 1.75074 D37 -1.83071 -0.00001 0.00000 0.03234 0.03251 -1.79820 D38 1.66396 -0.00015 0.00000 0.06672 0.06672 1.73068 D39 -2.86442 0.00018 0.00000 0.12059 0.12028 -2.74414 D40 -0.06259 -0.00021 0.00000 0.05258 0.05269 -0.00990 D41 -1.99168 0.00352 0.00000 0.09995 0.10005 -1.89163 D42 -0.23687 0.00385 0.00000 0.15383 0.15361 -0.08327 D43 2.56496 0.00347 0.00000 0.08582 0.08601 2.65098 Item Value Threshold Converged? Maximum Force 0.038447 0.000450 NO RMS Force 0.004453 0.000300 NO Maximum Displacement 0.178131 0.001800 NO RMS Displacement 0.043879 0.001200 NO Predicted change in Energy=-4.464466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401153 0.270490 0.652716 2 6 0 0.986289 0.345381 0.508002 3 1 0 -0.956739 1.209571 0.811514 4 1 0 1.461062 1.338002 0.584313 5 6 0 -1.059968 -0.929564 0.779507 6 6 0 1.774917 -0.775822 0.456156 7 6 0 -0.146857 -1.741041 2.463132 8 6 0 1.256063 -1.637524 2.378806 9 1 0 2.865500 -0.674284 0.552150 10 1 0 1.434693 -1.706225 -0.021383 11 1 0 -0.760898 -1.823563 0.212104 12 1 0 -2.107822 -0.928554 1.115523 13 1 0 1.791795 -0.843717 2.914401 14 1 0 1.839989 -2.532332 2.117370 15 1 0 -0.609949 -2.718019 2.253533 16 1 0 -0.718664 -1.078550 3.126721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396978 0.000000 3 H 1.102618 2.148093 0.000000 4 H 2.147581 1.102963 2.431846 0.000000 5 C 1.374861 2.426184 2.141863 3.396402 0.000000 6 C 2.422537 1.371757 3.395587 2.140836 2.857406 7 C 2.718185 3.075664 3.477047 3.949160 2.080111 8 C 3.060436 2.739452 3.931774 3.480802 2.902235 9 H 3.402019 2.138481 4.269156 2.454135 3.940325 10 H 2.780673 2.165734 3.861934 3.104011 2.732757 11 H 2.169934 2.800810 3.097991 3.882156 1.100283 12 H 2.136496 3.400812 2.447242 4.261032 1.100411 13 H 3.341511 2.802419 4.023999 3.209142 3.563383 14 H 3.876047 3.405893 4.850648 4.180112 3.573303 15 H 3.396674 3.870307 4.198291 4.850432 2.360899 16 H 2.835740 3.433968 3.263795 4.129742 2.376573 6 7 8 9 10 6 C 0.000000 7 C 2.941567 0.000000 8 C 2.169866 1.409259 0.000000 9 H 1.099499 3.723455 2.618165 0.000000 10 H 1.099749 2.945391 2.407807 1.855007 0.000000 11 H 2.754574 2.334734 2.966031 3.819324 2.211086 12 H 3.941288 2.514273 3.662546 5.011585 3.800887 13 H 2.459240 2.183393 1.097270 2.600342 3.080628 14 H 2.418511 2.166391 1.100000 2.637031 2.328300 15 H 3.562341 1.101305 2.159899 4.376106 3.221727 16 H 3.666266 1.098274 2.184348 4.431487 3.865421 11 12 13 14 15 11 H 0.000000 12 H 1.852407 0.000000 13 H 3.844314 4.295367 0.000000 14 H 3.301061 4.377330 1.867887 0.000000 15 H 2.233891 2.596320 3.117392 2.460734 0.000000 16 H 3.008624 2.448913 2.530342 3.111105 1.860681 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 1.115753 -0.901668 -0.275085 2 6 0 1.369948 0.471987 -0.273169 3 1 0 1.644538 -1.525181 -1.014939 4 1 0 2.068824 0.869329 -1.028299 5 6 0 0.114020 -1.461564 0.482073 6 6 0 0.652951 1.344459 0.505564 7 6 0 -1.563892 -0.449427 -0.215819 8 6 0 -1.329433 0.938801 -0.277963 9 1 0 0.739317 2.425681 0.325570 10 1 0 0.284728 1.067150 1.504043 11 1 0 -0.119762 -1.106611 1.496952 12 1 0 -0.192315 -2.498306 0.276569 13 1 0 -1.085630 1.422979 -1.231972 14 1 0 -1.753593 1.584744 0.504882 15 1 0 -2.158948 -0.839407 0.624834 16 1 0 -1.583249 -1.055905 -1.131251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3508135 3.8288932 2.4134429 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 141.8589098105 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113555795551 A.U. after 15 cycles Convg = 0.2189D-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 0.005123732 0.009681212 -0.002520051 2 6 -0.006444334 0.007878741 -0.001067760 3 1 0.000390533 0.000274714 0.001842075 4 1 -0.000109864 0.000214755 0.000879755 5 6 -0.004792306 -0.009040420 0.002703589 6 6 0.005590408 -0.009212260 0.004775512 7 6 0.027634899 0.000800389 -0.001824994 8 6 -0.027580835 -0.000839787 -0.004356071 9 1 0.000100603 -0.001150968 -0.000508241 10 1 -0.001022161 -0.000238229 0.001369879 11 1 0.001440360 0.000313529 -0.001212531 12 1 -0.001237513 -0.000679856 -0.001869107 13 1 -0.001001984 -0.000405960 -0.000572492 14 1 0.000185196 0.001667369 0.000275654 15 1 0.000010910 -0.000094595 0.001909214 16 1 0.001712355 0.000831366 0.000175568 ------------------------------------------------------------------- Cartesian Forces: Max 0.027634899 RMS 0.006550913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027114446 RMS 0.003461562 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 6 7 9 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11485 -0.01311 0.00880 0.00987 0.01360 Eigenvalues --- 0.01489 0.01835 0.01971 0.02529 0.03185 Eigenvalues --- 0.03257 0.03542 0.03818 0.03958 0.04104 Eigenvalues --- 0.04412 0.04575 0.05073 0.05570 0.06954 Eigenvalues --- 0.07294 0.07523 0.08444 0.10819 0.10913 Eigenvalues --- 0.11054 0.12008 0.13558 0.29279 0.35751 Eigenvalues --- 0.36996 0.38746 0.38838 0.38886 0.38927 Eigenvalues --- 0.40117 0.40561 0.42390 0.42900 0.46040 Eigenvalues --- 0.51251 0.82396 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D16 D13 1 0.61015 0.55287 -0.19185 -0.17080 -0.16246 D43 D6 D9 R12 A17 1 0.16225 0.15416 0.14940 -0.11427 -0.09851 RFO step: Lambda0=1.964026969D-05 Lambda=-1.41381545D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07786924 RMS(Int)= 0.00390220 Iteration 2 RMS(Cart)= 0.00484101 RMS(Int)= 0.00103697 Iteration 3 RMS(Cart)= 0.00000974 RMS(Int)= 0.00103693 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63991 -0.00322 0.00000 -0.00394 -0.00273 2.63718 R2 2.08365 0.00030 0.00000 -0.00015 -0.00015 2.08349 R3 2.59811 0.00947 0.00000 0.04657 0.04700 2.64511 R4 2.08430 0.00021 0.00000 -0.00107 -0.00107 2.08323 R5 2.59225 0.00889 0.00000 0.04385 0.04468 2.63692 R6 3.93084 0.00186 0.00000 0.02289 0.02184 3.95268 R7 2.07923 0.00076 0.00000 0.00279 0.00279 2.08202 R8 2.07948 0.00061 0.00000 0.00185 0.00185 2.08132 R9 4.10045 -0.00528 0.00000 -0.05412 -0.05393 4.04652 R10 2.07775 -0.00005 0.00000 -0.00275 -0.00275 2.07500 R11 2.07822 -0.00008 0.00000 -0.00194 -0.00194 2.07629 R12 2.66311 -0.02711 0.00000 -0.10943 -0.11062 2.55249 R13 2.08117 -0.00028 0.00000 0.00406 0.00406 2.08523 R14 2.07544 -0.00028 0.00000 0.00539 0.00539 2.08083 R15 2.07354 -0.00106 0.00000 0.00198 0.00198 2.07552 R16 2.07870 -0.00132 0.00000 0.00124 0.00124 2.07993 A1 2.05975 0.00075 0.00000 -0.00584 -0.00687 2.05288 A2 2.13207 -0.00234 0.00000 -0.00306 -0.00605 2.12602 A3 2.08135 0.00140 0.00000 -0.00477 -0.00539 2.07596 A4 2.05849 0.00058 0.00000 -0.00062 -0.00057 2.05793 A5 2.13067 -0.00185 0.00000 -0.00791 -0.00970 2.12097 A6 2.08372 0.00106 0.00000 -0.00082 -0.00125 2.08247 A7 1.77706 -0.00195 0.00000 -0.02153 -0.02212 1.75494 A8 2.13105 0.00016 0.00000 0.00943 0.00850 2.13955 A9 2.07563 -0.00045 0.00000 -0.00050 0.00055 2.07618 A10 1.55190 0.00036 0.00000 -0.00399 -0.00399 1.54791 A11 1.74286 0.00246 0.00000 0.02869 0.02925 1.77210 A12 2.00099 0.00001 0.00000 -0.00962 -0.00967 1.99132 A13 1.72504 -0.00105 0.00000 0.01049 0.00879 1.73382 A14 2.08456 -0.00028 0.00000 0.00948 0.01037 2.09494 A15 2.12945 0.00085 0.00000 -0.00093 -0.00147 2.12797 A16 1.76858 0.00125 0.00000 -0.01435 -0.01452 1.75406 A17 1.54560 -0.00132 0.00000 -0.00973 -0.00833 1.53727 A18 2.00744 -0.00011 0.00000 -0.00421 -0.00448 2.00295 A19 1.93897 0.00183 0.00000 -0.02969 -0.03405 1.90492 A20 1.57824 0.00018 0.00000 0.00098 0.00238 1.58062 A21 1.59598 -0.00053 0.00000 -0.00804 -0.00596 1.59002 A22 2.06278 -0.00109 0.00000 0.00289 0.00370 2.06648 A23 2.10615 -0.00010 0.00000 0.00421 0.00331 2.10946 A24 2.01660 0.00052 0.00000 0.01131 0.01095 2.02754 A25 1.89677 0.00493 0.00000 0.07170 0.06772 1.96450 A26 1.59926 -0.00224 0.00000 -0.02646 -0.02587 1.57339 A27 1.55632 -0.00207 0.00000 -0.04353 -0.04233 1.51398 A28 2.10595 0.00032 0.00000 0.00961 0.00941 2.11536 A29 2.07479 -0.00071 0.00000 0.01256 0.01398 2.08876 A30 2.03233 0.00005 0.00000 -0.02630 -0.02729 2.00504 D1 0.02557 -0.00045 0.00000 -0.01360 -0.01427 0.01130 D2 3.01234 -0.00193 0.00000 -0.08335 -0.08402 2.92832 D3 -2.96315 0.00090 0.00000 0.09044 0.08915 -2.87400 D4 0.02362 -0.00059 0.00000 0.02069 0.01940 0.04303 D5 1.01070 -0.00180 0.00000 0.00446 0.00397 1.01467 D6 -0.66878 -0.00101 0.00000 0.02075 0.02109 -0.64769 D7 2.90245 -0.00027 0.00000 0.02500 0.02515 2.92760 D8 -1.97619 -0.00038 0.00000 0.10983 0.10884 -1.86735 D9 2.62752 0.00041 0.00000 0.12612 0.12596 2.75348 D10 -0.08444 0.00115 0.00000 0.13037 0.13002 0.04558 D11 -1.02845 0.00208 0.00000 0.03196 0.03079 -0.99766 D12 -2.92083 0.00136 0.00000 0.03908 0.03886 -2.88197 D13 0.60951 0.00000 0.00000 0.02681 0.02612 0.63563 D14 1.95615 0.00053 0.00000 -0.03876 -0.03986 1.91629 D15 0.06377 -0.00019 0.00000 -0.03164 -0.03180 0.03197 D16 -2.68907 -0.00155 0.00000 -0.04390 -0.04454 -2.73361 D17 -0.82394 -0.00158 0.00000 -0.12720 -0.12569 -0.94963 D18 -2.92898 -0.00090 0.00000 -0.12379 -0.12305 -3.05203 D19 1.33724 -0.00141 0.00000 -0.13497 -0.13394 1.20329 D20 1.31617 -0.00155 0.00000 -0.12085 -0.12013 1.19604 D21 -0.78887 -0.00087 0.00000 -0.11744 -0.11749 -0.90636 D22 -2.80584 -0.00138 0.00000 -0.12862 -0.12839 -2.93423 D23 -2.96268 -0.00132 0.00000 -0.12965 -0.12892 -3.09160 D24 1.21546 -0.00064 0.00000 -0.12624 -0.12628 1.08918 D25 -0.80151 -0.00115 0.00000 -0.13742 -0.13718 -0.93868 D26 0.92451 0.00174 0.00000 -0.11753 -0.11850 0.80601 D27 -1.22646 0.00108 0.00000 -0.13510 -0.13518 -1.36164 D28 3.02460 0.00107 0.00000 -0.10778 -0.10869 2.91591 D29 3.06386 0.00148 0.00000 -0.10836 -0.10909 2.95476 D30 0.91289 0.00082 0.00000 -0.12594 -0.12577 0.78712 D31 -1.11923 0.00081 0.00000 -0.09861 -0.09928 -1.21851 D32 -1.20803 0.00117 0.00000 -0.11566 -0.11616 -1.32419 D33 2.92418 0.00051 0.00000 -0.13324 -0.13284 2.79134 D34 0.89206 0.00051 0.00000 -0.10592 -0.10635 0.78571 D35 -0.05762 -0.00013 0.00000 0.14515 0.14571 0.08808 D36 1.75074 0.00061 0.00000 0.16608 0.16585 1.91659 D37 -1.79820 -0.00033 0.00000 0.14862 0.14878 -1.64943 D38 1.73068 0.00069 0.00000 0.12903 0.12908 1.85976 D39 -2.74414 0.00143 0.00000 0.14996 0.14922 -2.59492 D40 -0.00990 0.00049 0.00000 0.13250 0.13215 0.12225 D41 -1.89163 -0.00072 0.00000 0.17449 0.17565 -1.71598 D42 -0.08327 0.00002 0.00000 0.19542 0.19579 0.11252 D43 2.65098 -0.00092 0.00000 0.17796 0.17872 2.82969 Item Value Threshold Converged? Maximum Force 0.027114 0.000450 NO RMS Force 0.003462 0.000300 NO Maximum Displacement 0.289061 0.001800 NO RMS Displacement 0.077753 0.001200 NO Predicted change in Energy=-8.019753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415160 0.263728 0.620544 2 6 0 0.971580 0.370293 0.506027 3 1 0 -0.981405 1.182141 0.847420 4 1 0 1.427257 1.362403 0.658856 5 6 0 -1.051066 -0.975581 0.758314 6 6 0 1.789814 -0.759533 0.472430 7 6 0 -0.127737 -1.688937 2.494303 8 6 0 1.212229 -1.662195 2.326311 9 1 0 2.872193 -0.658978 0.627481 10 1 0 1.481270 -1.685549 -0.032037 11 1 0 -0.706522 -1.880920 0.233413 12 1 0 -2.113445 -1.000532 1.047771 13 1 0 1.840122 -0.946398 2.873751 14 1 0 1.735850 -2.565306 1.977528 15 1 0 -0.650761 -2.654802 2.388657 16 1 0 -0.635963 -0.925586 3.103796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395536 0.000000 3 H 1.102538 2.142382 0.000000 4 H 2.145474 1.102398 2.422748 0.000000 5 C 1.399730 2.442565 2.160685 3.408541 0.000000 6 C 2.435346 1.395400 3.404464 2.160744 2.863390 7 C 2.721486 3.066295 3.418196 3.885557 2.091667 8 C 3.044210 2.739042 3.884507 3.460468 2.837703 9 H 3.414400 2.164828 4.276484 2.484916 3.938187 10 H 2.796782 2.185356 3.880962 3.125742 2.746167 11 H 2.198699 2.821047 3.136066 3.905530 1.101758 12 H 2.159872 3.419068 2.466924 4.274493 1.101388 13 H 3.409933 2.845023 4.074029 3.225954 3.582582 14 H 3.804166 3.371522 4.764869 4.154639 3.432289 15 H 3.420460 3.915033 4.148116 4.842345 2.374456 16 H 2.762203 3.318419 3.106940 3.933130 2.382456 6 7 8 9 10 6 C 0.000000 7 C 2.937476 0.000000 8 C 2.141325 1.350721 0.000000 9 H 1.098043 3.680411 2.578361 0.000000 10 H 1.098723 2.995214 2.373759 1.850265 0.000000 11 H 2.747059 2.341682 2.847748 3.802057 2.212480 12 H 3.952787 2.551351 3.623889 5.014967 3.815391 13 H 2.409106 2.137245 1.098319 2.488676 3.019722 14 H 2.351392 2.123214 1.100654 2.597689 2.208423 15 H 3.635983 1.103454 2.111845 4.415457 3.368199 16 H 3.582744 1.101127 2.136093 4.302369 3.859232 11 12 13 14 15 11 H 0.000000 12 H 1.848701 0.000000 13 H 3.785514 4.355206 0.000000 14 H 3.078230 4.257938 1.853362 0.000000 15 H 2.290650 2.583414 3.059160 2.423417 0.000000 16 H 3.026012 2.532945 2.486836 3.095587 1.871318 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 1.094657 -0.950999 -0.247453 2 6 0 1.399360 0.410355 -0.284733 3 1 0 1.541856 -1.596288 -1.021537 4 1 0 2.060545 0.769280 -1.090518 5 6 0 0.036968 -1.449559 0.521948 6 6 0 0.694591 1.337040 0.484485 7 6 0 -1.564783 -0.374516 -0.286598 8 6 0 -1.286231 0.945902 -0.228698 9 1 0 0.777958 2.409774 0.265418 10 1 0 0.337259 1.100375 1.496165 11 1 0 -0.221062 -1.040443 1.511854 12 1 0 -0.293355 -2.488421 0.364760 13 1 0 -1.075648 1.523426 -1.138876 14 1 0 -1.643681 1.541321 0.625201 15 1 0 -2.246511 -0.800729 0.469178 16 1 0 -1.484737 -0.927633 -1.235353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765792 3.8408884 2.4362756 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 142.1057677273 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114848569272 A.U. after 14 cycles Convg = 0.4635D-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 -0.006761846 -0.017451990 0.006228995 2 6 0.009009986 -0.015871600 0.002024561 3 1 -0.001053525 -0.000608017 -0.002280243 4 1 0.000474102 -0.000413609 -0.001770141 5 6 0.005949727 0.016050832 -0.005243183 6 6 -0.011175172 0.014534631 0.000731846 7 6 -0.036198322 -0.000848231 0.003881270 8 6 0.039741520 -0.000823987 -0.003471602 9 1 0.000117886 0.001012657 -0.001282683 10 1 -0.001821849 0.000854768 -0.000883945 11 1 0.001526618 0.003212806 -0.001312633 12 1 0.001253834 0.000343890 -0.000395376 13 1 0.000884626 0.002405607 -0.000927899 14 1 0.001856235 -0.002382073 0.002783413 15 1 -0.003489182 0.001764046 0.000147621 16 1 -0.000314638 -0.001779730 0.001769997 ------------------------------------------------------------------- Cartesian Forces: Max 0.039741520 RMS 0.009554285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038022153 RMS 0.005278580 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 7 10 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11580 -0.00259 0.00750 0.00947 0.01428 Eigenvalues --- 0.01488 0.01836 0.02012 0.02565 0.03191 Eigenvalues --- 0.03285 0.03536 0.03876 0.03946 0.04103 Eigenvalues --- 0.04414 0.04573 0.05059 0.05586 0.06949 Eigenvalues --- 0.07274 0.07539 0.08480 0.10634 0.10806 Eigenvalues --- 0.10956 0.11917 0.13549 0.29250 0.35843 Eigenvalues --- 0.36997 0.38746 0.38840 0.38887 0.38927 Eigenvalues --- 0.40475 0.40980 0.42394 0.42914 0.46903 Eigenvalues --- 0.54567 0.82392 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D16 D13 1 0.60843 0.55224 -0.19541 -0.17208 -0.16581 D43 D6 D9 R12 D36 1 0.15823 0.15698 0.14911 -0.11681 -0.10238 RFO step: Lambda0=1.042957139D-07 Lambda=-5.88761797D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07989090 RMS(Int)= 0.00454393 Iteration 2 RMS(Cart)= 0.00502916 RMS(Int)= 0.00095095 Iteration 3 RMS(Cart)= 0.00001547 RMS(Int)= 0.00095082 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63718 0.00108 0.00000 0.00401 0.00474 2.64192 R2 2.08349 -0.00043 0.00000 -0.00236 -0.00236 2.08114 R3 2.64511 -0.01980 0.00000 -0.02503 -0.02478 2.62033 R4 2.08323 -0.00042 0.00000 -0.00232 -0.00232 2.08091 R5 2.63692 -0.01775 0.00000 -0.01865 -0.01815 2.61877 R6 3.95268 0.00177 0.00000 0.04775 0.04738 4.00006 R7 2.08202 -0.00154 0.00000 -0.00109 -0.00109 2.08093 R8 2.08132 -0.00132 0.00000 -0.00544 -0.00544 2.07589 R9 4.04652 0.00024 0.00000 -0.04837 -0.04850 3.99801 R10 2.07500 0.00003 0.00000 0.00052 0.00052 2.07552 R11 2.07629 0.00020 0.00000 0.00431 0.00431 2.08060 R12 2.55249 0.03802 0.00000 0.04860 0.04787 2.60036 R13 2.08523 0.00010 0.00000 -0.00617 -0.00617 2.07905 R14 2.08083 -0.00011 0.00000 -0.00152 -0.00152 2.07931 R15 2.07552 0.00161 0.00000 0.00358 0.00358 2.07911 R16 2.07993 0.00196 0.00000 -0.00199 -0.00199 2.07795 A1 2.05288 0.00001 0.00000 0.01855 0.01762 2.07050 A2 2.12602 0.00283 0.00000 -0.01548 -0.01792 2.10810 A3 2.07596 -0.00204 0.00000 0.01839 0.01774 2.09370 A4 2.05793 -0.00027 0.00000 0.01332 0.01339 2.07131 A5 2.12097 0.00315 0.00000 -0.01510 -0.01642 2.10455 A6 2.08247 -0.00225 0.00000 0.01261 0.01247 2.09494 A7 1.75494 0.00138 0.00000 -0.01837 -0.01862 1.73632 A8 2.13955 -0.00214 0.00000 -0.02598 -0.02683 2.11272 A9 2.07618 0.00039 0.00000 0.02666 0.02722 2.10339 A10 1.54791 0.00199 0.00000 -0.00971 -0.01072 1.53719 A11 1.77210 -0.00193 0.00000 0.00331 0.00403 1.77613 A12 1.99132 0.00109 0.00000 0.00862 0.00866 1.99998 A13 1.73382 0.00264 0.00000 -0.00529 -0.00820 1.72563 A14 2.09494 0.00018 0.00000 0.00977 0.01023 2.10517 A15 2.12797 -0.00191 0.00000 -0.01603 -0.01617 2.11181 A16 1.75406 -0.00181 0.00000 0.02453 0.02548 1.77953 A17 1.53727 0.00120 0.00000 0.00850 0.00962 1.54689 A18 2.00295 0.00092 0.00000 -0.00404 -0.00449 1.99846 A19 1.90492 -0.00380 0.00000 0.01541 0.01142 1.91634 A20 1.58062 0.00090 0.00000 0.00513 0.00559 1.58621 A21 1.59002 0.00174 0.00000 -0.00800 -0.00579 1.58423 A22 2.06648 0.00251 0.00000 0.02957 0.03017 2.09665 A23 2.10946 -0.00024 0.00000 -0.02310 -0.02323 2.08624 A24 2.02754 -0.00184 0.00000 -0.01265 -0.01280 2.01474 A25 1.96450 -0.00795 0.00000 -0.04346 -0.04735 1.91715 A26 1.57339 0.00284 0.00000 0.01335 0.01303 1.58642 A27 1.51398 0.00416 0.00000 0.05657 0.05884 1.57282 A28 2.11536 0.00012 0.00000 -0.03144 -0.03165 2.08371 A29 2.08876 0.00105 0.00000 0.01662 0.01785 2.10661 A30 2.00504 -0.00060 0.00000 0.00724 0.00630 2.01135 D1 0.01130 -0.00024 0.00000 -0.01536 -0.01584 -0.00454 D2 2.92832 0.00265 0.00000 0.04132 0.04031 2.96864 D3 -2.87400 -0.00346 0.00000 -0.11349 -0.11406 -2.98806 D4 0.04303 -0.00057 0.00000 -0.05681 -0.05791 -0.01488 D5 1.01467 0.00420 0.00000 0.04034 0.03956 1.05422 D6 -0.64769 0.00140 0.00000 0.07061 0.07027 -0.57742 D7 2.92760 0.00292 0.00000 0.04286 0.04265 2.97025 D8 -1.86735 0.00063 0.00000 -0.05898 -0.05985 -1.92720 D9 2.75348 -0.00216 0.00000 -0.02871 -0.02914 2.72434 D10 0.04558 -0.00064 0.00000 -0.05646 -0.05675 -0.01117 D11 -0.99766 -0.00433 0.00000 -0.05196 -0.05181 -1.04946 D12 -2.88197 -0.00396 0.00000 -0.08167 -0.08104 -2.96301 D13 0.63563 -0.00161 0.00000 -0.04842 -0.04870 0.58693 D14 1.91629 -0.00114 0.00000 0.00552 0.00516 1.92144 D15 0.03197 -0.00076 0.00000 -0.02419 -0.02407 0.00790 D16 -2.73361 0.00159 0.00000 0.00906 0.00826 -2.72535 D17 -0.94963 0.00138 0.00000 0.07192 0.07294 -0.87669 D18 -3.05203 -0.00088 0.00000 0.03456 0.03517 -3.01685 D19 1.20329 0.00090 0.00000 0.04724 0.04797 1.25126 D20 1.19604 -0.00027 0.00000 0.04166 0.04213 1.23817 D21 -0.90636 -0.00253 0.00000 0.00430 0.00436 -0.90200 D22 -2.93423 -0.00074 0.00000 0.01698 0.01716 -2.91707 D23 -3.09160 0.00114 0.00000 0.04862 0.04895 -3.04265 D24 1.08918 -0.00112 0.00000 0.01126 0.01119 1.10037 D25 -0.93868 0.00067 0.00000 0.02394 0.02398 -0.91470 D26 0.80601 -0.00180 0.00000 0.15208 0.15190 0.95791 D27 -1.36164 -0.00110 0.00000 0.19296 0.19321 -1.16843 D28 2.91591 -0.00023 0.00000 0.18786 0.18740 3.10332 D29 2.95476 -0.00132 0.00000 0.16853 0.16828 3.12305 D30 0.78712 -0.00061 0.00000 0.20942 0.20959 0.99671 D31 -1.21851 0.00026 0.00000 0.20432 0.20378 -1.01473 D32 -1.32419 -0.00024 0.00000 0.16722 0.16720 -1.15699 D33 2.79134 0.00046 0.00000 0.20810 0.20851 2.99985 D34 0.78571 0.00134 0.00000 0.20300 0.20270 0.98841 D35 0.08808 -0.00034 0.00000 -0.13679 -0.13609 -0.04800 D36 1.91659 -0.00240 0.00000 -0.16982 -0.16960 1.74699 D37 -1.64943 -0.00098 0.00000 -0.18861 -0.18791 -1.83733 D38 1.85976 -0.00043 0.00000 -0.10716 -0.10707 1.75268 D39 -2.59492 -0.00250 0.00000 -0.14019 -0.14059 -2.73551 D40 0.12225 -0.00107 0.00000 -0.15899 -0.15889 -0.03664 D41 -1.71598 0.00023 0.00000 -0.12587 -0.12500 -1.84098 D42 0.11252 -0.00184 0.00000 -0.15890 -0.15851 -0.04599 D43 2.82969 -0.00041 0.00000 -0.17770 -0.17681 2.65288 Item Value Threshold Converged? Maximum Force 0.038022 0.000450 NO RMS Force 0.005279 0.000300 NO Maximum Displacement 0.293376 0.001800 NO RMS Displacement 0.081449 0.001200 NO Predicted change in Energy=-4.054314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405988 0.286599 0.678582 2 6 0 0.982876 0.355915 0.534413 3 1 0 -0.961253 1.213352 0.892243 4 1 0 1.476341 1.335198 0.634768 5 6 0 -1.052667 -0.938352 0.741915 6 6 0 1.743562 -0.800616 0.469497 7 6 0 -0.121690 -1.735400 2.467771 8 6 0 1.245127 -1.625109 2.353052 9 1 0 2.839466 -0.753157 0.524631 10 1 0 1.349272 -1.712766 -0.004561 11 1 0 -0.676371 -1.808877 0.182279 12 1 0 -2.115346 -0.994660 1.014440 13 1 0 1.765801 -0.804783 2.869229 14 1 0 1.863036 -2.507601 2.132776 15 1 0 -0.612967 -2.706292 2.305198 16 1 0 -0.670943 -1.029202 3.108330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398046 0.000000 3 H 1.101291 2.154734 0.000000 4 H 2.155143 1.101169 2.454181 0.000000 5 C 1.386618 2.421078 2.158885 3.402409 0.000000 6 C 2.417916 1.385793 3.398647 2.158800 2.812842 7 C 2.714867 3.054757 3.447070 3.916909 2.116739 8 C 3.030621 2.701978 3.880585 3.430653 2.889162 9 H 3.411417 2.162652 4.295086 2.496290 3.902590 10 H 2.746831 2.168912 3.834703 3.116885 2.631777 11 H 2.170355 2.750168 3.117543 3.837202 1.101183 12 H 2.162482 3.413716 2.494430 4.297977 1.098511 13 H 3.272112 2.722418 3.926597 3.107430 3.533704 14 H 3.882100 3.395463 4.833323 4.142543 3.591428 15 H 3.412641 3.880659 4.181071 4.846564 2.400584 16 H 2.775826 3.358380 3.166128 4.039768 2.398726 6 7 8 9 10 6 C 0.000000 7 C 2.888959 0.000000 8 C 2.115658 1.376050 0.000000 9 H 1.098316 3.675465 2.577856 0.000000 10 H 1.101006 2.876920 2.361540 1.849749 0.000000 11 H 2.637264 2.352986 2.904855 3.686850 2.036511 12 H 3.902023 2.575952 3.671802 4.984817 3.682066 13 H 2.399839 2.142391 1.100216 2.579256 3.042466 14 H 2.386329 2.155841 1.099601 2.572473 2.337504 15 H 3.543251 1.100188 2.150293 4.347925 3.189429 16 H 3.584065 1.100322 2.144032 4.367456 3.773409 11 12 13 14 15 11 H 0.000000 12 H 1.850969 0.000000 13 H 3.767241 4.305763 0.000000 14 H 3.277383 4.400816 1.857796 0.000000 15 H 2.305680 2.617801 3.097161 2.489939 0.000000 16 H 3.028150 2.543986 2.458709 3.091668 1.860380 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 1.227069 -0.739359 -0.298192 2 6 0 1.281998 0.657541 -0.284569 3 1 0 1.797302 -1.282408 -1.068110 4 1 0 1.896862 1.169604 -1.041079 5 6 0 0.331771 -1.422324 0.510949 6 6 0 0.428922 1.388796 0.526572 7 6 0 -1.485142 -0.635627 -0.237730 8 6 0 -1.418745 0.738371 -0.272854 9 1 0 0.352356 2.479122 0.418759 10 1 0 0.110081 1.003409 1.507404 11 1 0 0.049514 -1.032191 1.501268 12 1 0 0.177265 -2.502498 0.384144 13 1 0 -1.204163 1.244340 -1.225967 14 1 0 -1.956338 1.345566 0.469731 15 1 0 -2.051793 -1.140959 0.558486 16 1 0 -1.366330 -1.208370 -1.169695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3977385 3.8574989 2.4676317 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 142.3129354162 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111944266816 A.U. after 15 cycles Convg = 0.1684D-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 -0.001835406 -0.004236664 -0.001300293 2 6 0.000939475 -0.003706628 -0.000288540 3 1 -0.000106742 -0.000371645 0.000222841 4 1 0.000193027 -0.000297456 0.000215573 5 6 0.002443983 0.003545621 0.000898153 6 6 -0.001873527 0.002628742 0.000451778 7 6 -0.008120886 -0.000566049 0.001285673 8 6 0.008892901 0.001795545 -0.000246524 9 1 -0.000092650 0.000950536 0.000263093 10 1 0.000561356 0.000068313 -0.000606852 11 1 -0.000829215 0.000371491 -0.000802361 12 1 0.000226802 0.000818685 0.000180083 13 1 0.001002236 -0.000428050 0.000582325 14 1 -0.000127663 -0.000395423 -0.000540647 15 1 -0.000354152 0.000006921 0.000170510 16 1 -0.000919538 -0.000183940 -0.000484813 ------------------------------------------------------------------- Cartesian Forces: Max 0.008892901 RMS 0.002167492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008994911 RMS 0.001249121 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 6 7 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11537 0.00082 0.00903 0.01032 0.01439 Eigenvalues --- 0.01591 0.01851 0.02017 0.02640 0.03188 Eigenvalues --- 0.03279 0.03513 0.03912 0.03980 0.04108 Eigenvalues --- 0.04426 0.04574 0.05135 0.05604 0.06960 Eigenvalues --- 0.07282 0.07637 0.08476 0.10829 0.10883 Eigenvalues --- 0.11042 0.12028 0.13577 0.29289 0.35853 Eigenvalues --- 0.36997 0.38747 0.38842 0.38888 0.38928 Eigenvalues --- 0.40527 0.41113 0.42394 0.42920 0.47181 Eigenvalues --- 0.55716 0.82548 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D16 D13 1 0.60985 0.55379 -0.18883 -0.16934 -0.16652 D43 D6 D9 R12 A17 1 0.16022 0.15893 0.14793 -0.11425 -0.10203 RFO step: Lambda0=7.945847613D-07 Lambda=-7.41058455D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04044705 RMS(Int)= 0.00088043 Iteration 2 RMS(Cart)= 0.00103500 RMS(Int)= 0.00023870 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00023870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64192 0.00049 0.00000 -0.00010 0.00003 2.64195 R2 2.08114 -0.00022 0.00000 0.00121 0.00121 2.08235 R3 2.62033 -0.00479 0.00000 -0.01343 -0.01344 2.60688 R4 2.08091 -0.00016 0.00000 0.00182 0.00182 2.08273 R5 2.61877 -0.00359 0.00000 -0.01053 -0.01038 2.60839 R6 4.00006 0.00007 0.00000 0.00080 0.00088 4.00094 R7 2.08093 -0.00017 0.00000 -0.00003 -0.00003 2.08090 R8 2.07589 -0.00022 0.00000 0.00069 0.00069 2.07657 R9 3.99801 0.00010 0.00000 0.01033 0.01016 4.00818 R10 2.07552 -0.00004 0.00000 0.00123 0.00123 2.07674 R11 2.08060 0.00000 0.00000 -0.00060 -0.00060 2.08000 R12 2.60036 0.00899 0.00000 0.01833 0.01820 2.61856 R13 2.07905 0.00013 0.00000 -0.00102 -0.00102 2.07804 R14 2.07931 0.00006 0.00000 -0.00185 -0.00185 2.07745 R15 2.07911 0.00043 0.00000 -0.00137 -0.00137 2.07774 R16 2.07795 0.00035 0.00000 0.00036 0.00036 2.07830 A1 2.07050 -0.00018 0.00000 -0.00588 -0.00596 2.06454 A2 2.10810 0.00101 0.00000 0.00658 0.00635 2.11445 A3 2.09370 -0.00082 0.00000 -0.00478 -0.00488 2.08882 A4 2.07131 -0.00027 0.00000 -0.00745 -0.00756 2.06375 A5 2.10455 0.00126 0.00000 0.01569 0.01575 2.12029 A6 2.09494 -0.00095 0.00000 -0.01005 -0.01008 2.08486 A7 1.73632 0.00009 0.00000 -0.00914 -0.00953 1.72679 A8 2.11272 -0.00037 0.00000 -0.00059 -0.00060 2.11212 A9 2.10339 -0.00002 0.00000 -0.00509 -0.00501 2.09838 A10 1.53719 0.00099 0.00000 0.02137 0.02142 1.55861 A11 1.77613 -0.00031 0.00000 0.00127 0.00145 1.77758 A12 1.99998 0.00009 0.00000 0.00113 0.00103 2.00101 A13 1.72563 -0.00013 0.00000 0.00686 0.00634 1.73197 A14 2.10517 0.00014 0.00000 -0.01099 -0.01100 2.09417 A15 2.11181 -0.00042 0.00000 0.00693 0.00700 2.11881 A16 1.77953 -0.00037 0.00000 -0.00871 -0.00826 1.77127 A17 1.54689 0.00097 0.00000 0.00446 0.00434 1.55123 A18 1.99846 0.00010 0.00000 0.00352 0.00353 2.00198 A19 1.91634 -0.00075 0.00000 0.00454 0.00359 1.91994 A20 1.58621 0.00021 0.00000 -0.01752 -0.01721 1.56900 A21 1.58423 -0.00006 0.00000 -0.00260 -0.00214 1.58209 A22 2.09665 0.00065 0.00000 0.00350 0.00358 2.10023 A23 2.08624 0.00005 0.00000 0.00580 0.00581 2.09204 A24 2.01474 -0.00047 0.00000 -0.00312 -0.00324 2.01150 A25 1.91715 -0.00131 0.00000 0.00216 0.00098 1.91813 A26 1.58642 0.00073 0.00000 -0.00944 -0.00904 1.57738 A27 1.57282 0.00038 0.00000 0.00823 0.00884 1.58167 A28 2.08371 -0.00012 0.00000 0.00846 0.00863 2.09234 A29 2.10661 0.00046 0.00000 -0.01458 -0.01459 2.09202 A30 2.01135 -0.00024 0.00000 0.00611 0.00608 2.01743 D1 -0.00454 -0.00015 0.00000 0.00449 0.00462 0.00008 D2 2.96864 -0.00001 0.00000 -0.00870 -0.00875 2.95989 D3 -2.98806 -0.00008 0.00000 0.03441 0.03469 -2.95337 D4 -0.01488 0.00006 0.00000 0.02121 0.02132 0.00644 D5 1.05422 0.00056 0.00000 -0.00826 -0.00851 1.04572 D6 -0.57742 -0.00059 0.00000 -0.02786 -0.02791 -0.60533 D7 2.97025 0.00024 0.00000 -0.01496 -0.01513 2.95513 D8 -1.92720 0.00057 0.00000 0.02213 0.02206 -1.90515 D9 2.72434 -0.00059 0.00000 0.00253 0.00265 2.72699 D10 -0.01117 0.00024 0.00000 0.01542 0.01544 0.00426 D11 -1.04946 -0.00090 0.00000 0.00505 0.00554 -1.04393 D12 -2.96301 -0.00041 0.00000 0.01513 0.01542 -2.94758 D13 0.58693 0.00008 0.00000 0.01589 0.01603 0.60296 D14 1.92144 -0.00069 0.00000 -0.00803 -0.00771 1.91374 D15 0.00790 -0.00020 0.00000 0.00205 0.00218 0.01008 D16 -2.72535 0.00029 0.00000 0.00281 0.00278 -2.72257 D17 -0.87669 0.00075 0.00000 -0.05295 -0.05286 -0.92954 D18 -3.01685 0.00013 0.00000 -0.05023 -0.05015 -3.06701 D19 1.25126 0.00060 0.00000 -0.04666 -0.04659 1.20467 D20 1.23817 0.00056 0.00000 -0.05037 -0.05039 1.18778 D21 -0.90200 -0.00006 0.00000 -0.04765 -0.04768 -0.94968 D22 -2.91707 0.00040 0.00000 -0.04409 -0.04412 -2.96119 D23 -3.04265 0.00084 0.00000 -0.04457 -0.04452 -3.08717 D24 1.10037 0.00023 0.00000 -0.04185 -0.04181 1.05856 D25 -0.91470 0.00069 0.00000 -0.03828 -0.03825 -0.95295 D26 0.95791 -0.00090 0.00000 -0.07870 -0.07856 0.87935 D27 -1.16843 -0.00076 0.00000 -0.08435 -0.08429 -1.25271 D28 3.10332 -0.00054 0.00000 -0.09052 -0.09039 3.01292 D29 3.12305 -0.00091 0.00000 -0.09092 -0.09083 3.03221 D30 0.99671 -0.00078 0.00000 -0.09656 -0.09656 0.90015 D31 -1.01473 -0.00055 0.00000 -0.10274 -0.10267 -1.11740 D32 -1.15699 -0.00062 0.00000 -0.08694 -0.08687 -1.24387 D33 2.99985 -0.00049 0.00000 -0.09258 -0.09260 2.90725 D34 0.98841 -0.00026 0.00000 -0.09876 -0.09871 0.88971 D35 -0.04800 -0.00015 0.00000 0.07617 0.07634 0.02834 D36 1.74699 -0.00017 0.00000 0.06999 0.06996 1.81695 D37 -1.83733 0.00004 0.00000 0.07157 0.07183 -1.76550 D38 1.75268 -0.00006 0.00000 0.05891 0.05886 1.81155 D39 -2.73551 -0.00008 0.00000 0.05274 0.05248 -2.68303 D40 -0.03664 0.00013 0.00000 0.05431 0.05435 0.01771 D41 -1.84098 0.00040 0.00000 0.07354 0.07372 -1.76726 D42 -0.04599 0.00038 0.00000 0.06737 0.06734 0.02135 D43 2.65288 0.00059 0.00000 0.06894 0.06921 2.72209 Item Value Threshold Converged? Maximum Force 0.008995 0.000450 NO RMS Force 0.001249 0.000300 NO Maximum Displacement 0.131957 0.001800 NO RMS Displacement 0.040389 0.001200 NO Predicted change in Energy=-4.235207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419361 0.266633 0.661624 2 6 0 0.970534 0.349667 0.535631 3 1 0 -0.979969 1.189710 0.880493 4 1 0 1.447612 1.335301 0.660607 5 6 0 -1.057355 -0.954151 0.737003 6 6 0 1.757708 -0.782500 0.474151 7 6 0 -0.122867 -1.706506 2.481497 8 6 0 1.254741 -1.648700 2.343780 9 1 0 2.850056 -0.697277 0.559225 10 1 0 1.405054 -1.699912 -0.021329 11 1 0 -0.683215 -1.825419 0.177114 12 1 0 -2.120484 -1.006847 1.009958 13 1 0 1.825306 -0.868052 2.867163 14 1 0 1.818135 -2.557846 2.087698 15 1 0 -0.654372 -2.660480 2.352394 16 1 0 -0.643268 -0.959374 3.097554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398062 0.000000 3 H 1.101933 2.151527 0.000000 4 H 2.151195 1.102133 2.441863 0.000000 5 C 1.379504 2.419261 2.150051 3.394449 0.000000 6 C 2.423933 1.380298 3.398471 2.148489 2.832513 7 C 2.700579 3.034760 3.418466 3.877452 2.117207 8 C 3.049715 2.709916 3.897654 3.431404 2.899985 9 H 3.410087 2.151570 4.281709 2.471538 3.919879 10 H 2.768070 2.167899 3.853769 3.111168 2.682290 11 H 2.163573 2.755797 3.110275 3.842439 1.101165 12 H 2.153348 3.408740 2.478387 4.282408 1.098875 13 H 3.345212 2.765776 4.006347 3.141068 3.585349 14 H 3.875275 3.403083 4.830208 4.162988 3.558743 15 H 3.388499 3.873233 4.134789 4.821488 2.383997 16 H 2.736235 3.298696 3.106009 3.946647 2.396601 6 7 8 9 10 6 C 0.000000 7 C 2.901687 0.000000 8 C 2.121036 1.385680 0.000000 9 H 1.098966 3.681297 2.575825 0.000000 10 H 1.100686 2.932358 2.370434 1.852121 0.000000 11 H 2.670958 2.374513 2.912274 3.728635 2.101427 12 H 3.921453 2.577872 3.685539 5.000527 3.738089 13 H 2.395495 2.155718 1.099493 2.530979 3.035126 14 H 2.399801 2.155770 1.099790 2.619697 2.314019 15 H 3.587860 1.099651 2.160668 4.398937 3.286105 16 H 3.560648 1.099341 2.155408 4.326098 3.804136 11 12 13 14 15 11 H 0.000000 12 H 1.851872 0.000000 13 H 3.800736 4.363225 0.000000 14 H 3.231645 4.368048 1.860919 0.000000 15 H 2.330237 2.585754 3.102675 2.488752 0.000000 16 H 3.046407 2.557827 2.480983 3.103776 1.857189 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 1.267170 -0.674512 -0.283775 2 6 0 1.234251 0.723148 -0.290145 3 1 0 1.858818 -1.186497 -1.059714 4 1 0 1.801612 1.254668 -1.071351 5 6 0 0.414434 -1.404713 0.517896 6 6 0 0.355475 1.427170 0.508185 7 6 0 -1.432855 -0.724434 -0.261405 8 6 0 -1.474506 0.660478 -0.241581 9 1 0 0.219232 2.506940 0.355670 10 1 0 0.072723 1.064535 1.508214 11 1 0 0.115440 -1.036456 1.511654 12 1 0 0.327716 -2.492312 0.386997 13 1 0 -1.337632 1.226044 -1.174472 14 1 0 -2.031198 1.180319 0.551765 15 1 0 -1.967517 -1.307134 0.502682 16 1 0 -1.243009 -1.252928 -1.206499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3656894 3.8714116 2.4575164 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 142.2285643637 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111714485278 A.U. after 13 cycles Convg = 0.4001D-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 0.001389447 0.002029820 0.000585382 2 6 -0.000275583 0.001649430 0.000014143 3 1 -0.000063784 0.000106406 -0.000341301 4 1 -0.000094519 0.000132729 -0.000213025 5 6 -0.001029822 -0.002144567 -0.001322972 6 6 0.000356021 -0.001176576 -0.000166477 7 6 0.003214554 0.000352459 -0.000206564 8 6 -0.004163532 -0.000282379 0.000486326 9 1 0.000038981 -0.000008848 -0.000123948 10 1 -0.000153194 0.000021641 0.000015921 11 1 -0.000071217 -0.000250010 0.000359759 12 1 0.000060710 0.000138910 0.000256672 13 1 0.000136244 -0.000205697 0.000026677 14 1 0.000228742 0.000113456 0.000075944 15 1 0.000400706 -0.000360623 -0.000118836 16 1 0.000026245 -0.000116150 0.000672299 ------------------------------------------------------------------- Cartesian Forces: Max 0.004163532 RMS 0.000997128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003379338 RMS 0.000529131 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 6 7 10 11 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11915 0.00097 0.00945 0.01058 0.01433 Eigenvalues --- 0.01523 0.01847 0.01986 0.02777 0.03194 Eigenvalues --- 0.03288 0.03584 0.03949 0.04077 0.04132 Eigenvalues --- 0.04443 0.04575 0.05218 0.05684 0.06966 Eigenvalues --- 0.07296 0.07787 0.08452 0.10821 0.10919 Eigenvalues --- 0.11042 0.12144 0.13616 0.29322 0.35869 Eigenvalues --- 0.36997 0.38747 0.38845 0.38888 0.38929 Eigenvalues --- 0.40643 0.41268 0.42398 0.42924 0.47763 Eigenvalues --- 0.57123 0.83160 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D13 D16 1 0.61178 0.54818 -0.18528 -0.17604 -0.16578 D6 D43 D9 R12 A17 1 0.16548 0.15381 0.13884 -0.11830 -0.11331 RFO step: Lambda0=2.632163833D-06 Lambda=-1.26259304D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01856522 RMS(Int)= 0.00019093 Iteration 2 RMS(Cart)= 0.00022996 RMS(Int)= 0.00005062 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64195 -0.00052 0.00000 -0.00108 -0.00106 2.64090 R2 2.08235 0.00005 0.00000 -0.00002 -0.00002 2.08233 R3 2.60688 0.00244 0.00000 0.00384 0.00383 2.61072 R4 2.08273 0.00005 0.00000 -0.00042 -0.00042 2.08231 R5 2.60839 0.00117 0.00000 0.00200 0.00203 2.61042 R6 4.00094 0.00066 0.00000 0.00499 0.00497 4.00592 R7 2.08090 -0.00001 0.00000 -0.00072 -0.00072 2.08018 R8 2.07657 0.00000 0.00000 0.00016 0.00016 2.07673 R9 4.00818 0.00054 0.00000 0.00125 0.00125 4.00942 R10 2.07674 0.00003 0.00000 -0.00018 -0.00018 2.07656 R11 2.08000 0.00002 0.00000 0.00013 0.00013 2.08012 R12 2.61856 -0.00338 0.00000 -0.00486 -0.00489 2.61367 R13 2.07804 0.00013 0.00000 0.00103 0.00103 2.07907 R14 2.07745 0.00029 0.00000 0.00060 0.00060 2.07806 R15 2.07774 -0.00006 0.00000 0.00020 0.00020 2.07794 R16 2.07830 0.00001 0.00000 0.00068 0.00068 2.07898 A1 2.06454 0.00013 0.00000 0.00101 0.00101 2.06555 A2 2.11445 -0.00033 0.00000 0.00189 0.00185 2.11630 A3 2.08882 0.00022 0.00000 -0.00126 -0.00126 2.08756 A4 2.06375 0.00026 0.00000 0.00219 0.00218 2.06593 A5 2.12029 -0.00085 0.00000 -0.00427 -0.00427 2.11603 A6 2.08486 0.00058 0.00000 0.00298 0.00297 2.08783 A7 1.72679 0.00028 0.00000 0.00856 0.00844 1.73523 A8 2.11212 0.00026 0.00000 0.00465 0.00467 2.11679 A9 2.09838 -0.00019 0.00000 -0.00464 -0.00461 2.09377 A10 1.55861 -0.00046 0.00000 -0.00733 -0.00735 1.55127 A11 1.77758 -0.00006 0.00000 -0.00388 -0.00380 1.77378 A12 2.00101 0.00003 0.00000 0.00104 0.00101 2.00202 A13 1.73197 0.00050 0.00000 0.00001 -0.00007 1.73190 A14 2.09417 -0.00030 0.00000 0.00123 0.00123 2.09539 A15 2.11881 0.00015 0.00000 -0.00248 -0.00247 2.11634 A16 1.77127 0.00012 0.00000 0.00242 0.00249 1.77377 A17 1.55123 -0.00044 0.00000 -0.00092 -0.00093 1.55031 A18 2.00198 0.00008 0.00000 0.00057 0.00057 2.00255 A19 1.91994 -0.00012 0.00000 -0.00011 -0.00033 1.91960 A20 1.56900 0.00004 0.00000 0.00762 0.00771 1.57672 A21 1.58209 0.00048 0.00000 0.00168 0.00179 1.58388 A22 2.10023 -0.00034 0.00000 -0.00662 -0.00661 2.09362 A23 2.09204 0.00002 0.00000 0.00265 0.00265 2.09469 A24 2.01150 0.00018 0.00000 0.00026 0.00022 2.01172 A25 1.91813 0.00057 0.00000 0.00066 0.00042 1.91856 A26 1.57738 -0.00026 0.00000 0.00998 0.01005 1.58743 A27 1.58167 -0.00022 0.00000 -0.01134 -0.01123 1.57043 A28 2.09234 0.00026 0.00000 0.00207 0.00207 2.09442 A29 2.09202 -0.00018 0.00000 0.00291 0.00290 2.09493 A30 2.01743 -0.00014 0.00000 -0.00513 -0.00510 2.01233 D1 0.00008 0.00010 0.00000 -0.00203 -0.00202 -0.00195 D2 2.95989 0.00009 0.00000 0.00398 0.00394 2.96383 D3 -2.95337 0.00001 0.00000 -0.01185 -0.01182 -2.96518 D4 0.00644 0.00000 0.00000 -0.00585 -0.00585 0.00059 D5 1.04572 -0.00019 0.00000 -0.00452 -0.00460 1.04112 D6 -0.60533 0.00014 0.00000 -0.00206 -0.00208 -0.60741 D7 2.95513 -0.00014 0.00000 -0.00521 -0.00527 2.94986 D8 -1.90515 -0.00027 0.00000 -0.01473 -0.01476 -1.91990 D9 2.72699 0.00006 0.00000 -0.01226 -0.01224 2.71475 D10 0.00426 -0.00022 0.00000 -0.01542 -0.01543 -0.01117 D11 -1.04393 0.00038 0.00000 0.00028 0.00037 -1.04356 D12 -2.94758 0.00001 0.00000 -0.00312 -0.00307 -2.95065 D13 0.60296 0.00020 0.00000 -0.00132 -0.00130 0.60166 D14 1.91374 0.00034 0.00000 0.00627 0.00631 1.92005 D15 0.01008 -0.00003 0.00000 0.00286 0.00288 0.01296 D16 -2.72257 0.00015 0.00000 0.00467 0.00465 -2.71791 D17 -0.92954 -0.00028 0.00000 0.03281 0.03282 -0.89672 D18 -3.06701 0.00010 0.00000 0.03676 0.03677 -3.03024 D19 1.20467 -0.00008 0.00000 0.03641 0.03642 1.24109 D20 1.18778 -0.00008 0.00000 0.03693 0.03692 1.22470 D21 -0.94968 0.00031 0.00000 0.04089 0.04087 -0.90881 D22 -2.96119 0.00013 0.00000 0.04053 0.04052 -2.92067 D23 -3.08717 -0.00015 0.00000 0.03601 0.03602 -3.05115 D24 1.05856 0.00023 0.00000 0.03996 0.03997 1.09853 D25 -0.95295 0.00005 0.00000 0.03961 0.03962 -0.91333 D26 0.87935 0.00041 0.00000 0.03083 0.03085 0.91020 D27 -1.25271 0.00011 0.00000 0.02412 0.02411 -1.22861 D28 3.01292 0.00025 0.00000 0.02923 0.02927 3.04219 D29 3.03221 0.00031 0.00000 0.03295 0.03297 3.06518 D30 0.90015 0.00001 0.00000 0.02624 0.02622 0.92637 D31 -1.11740 0.00015 0.00000 0.03135 0.03138 -1.08602 D32 -1.24387 0.00030 0.00000 0.03352 0.03353 -1.21034 D33 2.90725 0.00000 0.00000 0.02680 0.02678 2.93404 D34 0.88971 0.00014 0.00000 0.03192 0.03194 0.92165 D35 0.02834 0.00023 0.00000 -0.03609 -0.03607 -0.00774 D36 1.81695 0.00041 0.00000 -0.02209 -0.02209 1.79485 D37 -1.76550 0.00022 0.00000 -0.02373 -0.02368 -1.78918 D38 1.81155 0.00002 0.00000 -0.02985 -0.02988 1.78166 D39 -2.68303 0.00020 0.00000 -0.01585 -0.01590 -2.69893 D40 0.01771 0.00002 0.00000 -0.01749 -0.01749 0.00022 D41 -1.76726 -0.00030 0.00000 -0.03948 -0.03944 -1.80670 D42 0.02135 -0.00012 0.00000 -0.02547 -0.02546 -0.00411 D43 2.72209 -0.00031 0.00000 -0.02711 -0.02705 2.69504 Item Value Threshold Converged? Maximum Force 0.003379 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.076039 0.001800 NO RMS Displacement 0.018556 0.001200 NO Predicted change in Energy=-6.367049D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.412951 0.273693 0.661714 2 6 0 0.976180 0.351307 0.530162 3 1 0 -0.971062 1.200041 0.872959 4 1 0 1.458393 1.335886 0.640980 5 6 0 -1.058494 -0.945187 0.740682 6 6 0 1.755194 -0.788044 0.473519 7 6 0 -0.123083 -1.721403 2.477407 8 6 0 1.251717 -1.638255 2.351081 9 1 0 2.848651 -0.711562 0.551057 10 1 0 1.391015 -1.705296 -0.014008 11 1 0 -0.696621 -1.821004 0.180576 12 1 0 -2.119706 -0.986976 1.023161 13 1 0 1.805482 -0.847892 2.878141 14 1 0 1.836933 -2.535694 2.101172 15 1 0 -0.631161 -2.685753 2.328003 16 1 0 -0.662232 -0.999612 3.107955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397503 0.000000 3 H 1.101922 2.151653 0.000000 4 H 2.151885 1.101911 2.444283 0.000000 5 C 1.381532 2.421799 2.151080 3.398228 0.000000 6 C 2.421478 1.381373 3.397720 2.151096 2.830708 7 C 2.713148 3.048977 3.439208 3.901352 2.119839 8 C 3.046412 2.711093 3.896347 3.436958 2.900139 9 H 3.408962 2.153201 4.283463 2.476479 3.918714 10 H 2.761755 2.167446 3.847999 3.111646 2.673465 11 H 2.167883 2.763947 3.111498 3.849936 1.100784 12 H 2.152428 3.408601 2.474871 4.283053 1.098960 13 H 3.330457 2.763842 3.990486 3.145513 3.574991 14 H 3.876425 3.397608 4.832086 4.155067 3.572694 15 H 3.403301 3.878080 4.163182 4.835893 2.394112 16 H 2.769032 3.339819 3.151040 4.004693 2.400826 6 7 8 9 10 6 C 0.000000 7 C 2.900802 0.000000 8 C 2.121695 1.383093 0.000000 9 H 1.098868 3.682636 2.578574 0.000000 10 H 1.100754 2.915459 2.370136 1.852434 0.000000 11 H 2.676605 2.369451 2.922415 3.733239 2.099875 12 H 3.918741 2.576959 3.681580 4.998331 3.730532 13 H 2.405893 2.154756 1.099601 2.553842 3.044906 14 H 2.389606 2.155524 1.100149 2.598824 2.315684 15 H 3.568627 1.100199 2.154765 4.377677 3.245844 16 H 3.581754 1.099661 2.154976 4.352815 3.802692 11 12 13 14 15 11 H 0.000000 12 H 1.852221 0.000000 13 H 3.805827 4.343662 0.000000 14 H 3.258583 4.383563 1.858318 0.000000 15 H 2.315927 2.608491 3.101228 2.483033 0.000000 16 H 3.040627 2.543768 2.483032 3.101448 1.858054 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 1.250247 -0.706668 -0.287051 2 6 0 1.259787 0.690801 -0.285916 3 1 0 1.833998 -1.233245 -1.059181 4 1 0 1.852058 1.210969 -1.055882 5 6 0 0.374720 -1.418159 0.510360 6 6 0 0.394476 1.412479 0.513214 7 6 0 -1.462514 -0.681770 -0.248602 8 6 0 -1.451105 0.701263 -0.254636 9 1 0 0.289939 2.497188 0.371834 10 1 0 0.095842 1.046655 1.507523 11 1 0 0.084304 -1.053188 1.507445 12 1 0 0.256315 -2.501025 0.365121 13 1 0 -1.290125 1.245670 -1.196352 14 1 0 -1.990213 1.259717 0.524992 15 1 0 -2.011300 -1.223201 0.536333 16 1 0 -1.314484 -1.237220 -1.186053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735412 3.8565119 2.4520038 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 142.1789587226 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111656536335 A.U. after 13 cycles Convg = 0.5891D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000237016 0.000059925 0.000193303 2 6 0.000275173 0.000128509 -0.000150164 3 1 0.000004617 0.000013622 -0.000002604 4 1 -0.000016459 0.000007170 0.000054193 5 6 -0.000181518 -0.000027020 -0.000394787 6 6 -0.000000315 -0.000050516 -0.000156747 7 6 0.000796290 -0.000072873 0.000330491 8 6 -0.000685649 -0.000168241 0.000238707 9 1 -0.000023391 0.000048142 -0.000002156 10 1 -0.000035966 -0.000018018 0.000065068 11 1 0.000139403 0.000006792 0.000123870 12 1 0.000014354 -0.000033632 0.000026663 13 1 0.000014559 0.000022526 -0.000123039 14 1 -0.000023324 -0.000023568 0.000018687 15 1 -0.000063014 0.000069913 -0.000159299 16 1 0.000022257 0.000037268 -0.000062187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796290 RMS 0.000195733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000652218 RMS 0.000088828 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 6 7 10 11 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11799 0.00152 0.00945 0.01066 0.01526 Eigenvalues --- 0.01571 0.01854 0.02023 0.02806 0.03197 Eigenvalues --- 0.03292 0.03571 0.03947 0.04082 0.04143 Eigenvalues --- 0.04428 0.04576 0.05213 0.05704 0.06968 Eigenvalues --- 0.07290 0.07758 0.08553 0.10858 0.10946 Eigenvalues --- 0.11052 0.12155 0.13628 0.29321 0.35870 Eigenvalues --- 0.36997 0.38748 0.38846 0.38888 0.38929 Eigenvalues --- 0.40653 0.41303 0.42401 0.42928 0.47815 Eigenvalues --- 0.57726 0.83126 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D13 D6 1 -0.61053 -0.54188 0.18514 0.17870 -0.16615 D16 D43 D9 A17 R12 1 0.16481 -0.16215 -0.13811 0.11814 0.11807 RFO step: Lambda0=1.115818764D-06 Lambda=-5.55179643D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00421505 RMS(Int)= 0.00000926 Iteration 2 RMS(Cart)= 0.00001170 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64090 0.00016 0.00000 -0.00003 -0.00003 2.64086 R2 2.08233 0.00001 0.00000 -0.00014 -0.00014 2.08219 R3 2.61072 0.00004 0.00000 0.00064 0.00065 2.61136 R4 2.08231 0.00000 0.00000 -0.00013 -0.00013 2.08218 R5 2.61042 0.00003 0.00000 0.00077 0.00077 2.61118 R6 4.00592 0.00016 0.00000 -0.00082 -0.00082 4.00510 R7 2.08018 -0.00002 0.00000 -0.00008 -0.00008 2.08010 R8 2.07673 -0.00001 0.00000 -0.00021 -0.00021 2.07653 R9 4.00942 0.00015 0.00000 -0.00402 -0.00402 4.00540 R10 2.07656 -0.00002 0.00000 0.00008 0.00008 2.07664 R11 2.08012 0.00000 0.00000 0.00002 0.00002 2.08015 R12 2.61367 -0.00065 0.00000 -0.00057 -0.00057 2.61309 R13 2.07907 -0.00001 0.00000 -0.00005 -0.00005 2.07902 R14 2.07806 -0.00002 0.00000 -0.00010 -0.00010 2.07796 R15 2.07794 -0.00004 0.00000 0.00005 0.00005 2.07800 R16 2.07898 0.00000 0.00000 0.00011 0.00011 2.07909 A1 2.06555 0.00004 0.00000 0.00086 0.00086 2.06640 A2 2.11630 -0.00009 0.00000 -0.00142 -0.00142 2.11487 A3 2.08756 0.00006 0.00000 0.00064 0.00064 2.08820 A4 2.06593 0.00004 0.00000 0.00048 0.00048 2.06642 A5 2.11603 -0.00012 0.00000 -0.00104 -0.00104 2.11498 A6 2.08783 0.00008 0.00000 0.00038 0.00038 2.08821 A7 1.73523 0.00002 0.00000 -0.00099 -0.00100 1.73424 A8 2.11679 0.00004 0.00000 -0.00064 -0.00065 2.11614 A9 2.09377 -0.00003 0.00000 0.00060 0.00060 2.09437 A10 1.55127 -0.00011 0.00000 -0.00037 -0.00037 1.55090 A11 1.77378 -0.00001 0.00000 -0.00006 -0.00005 1.77373 A12 2.00202 0.00003 0.00000 0.00060 0.00060 2.00262 A13 1.73190 0.00007 0.00000 0.00228 0.00227 1.73417 A14 2.09539 -0.00006 0.00000 -0.00117 -0.00117 2.09422 A15 2.11634 0.00003 0.00000 0.00020 0.00020 2.11654 A16 1.77377 0.00000 0.00000 -0.00024 -0.00023 1.77353 A17 1.55031 -0.00007 0.00000 0.00034 0.00034 1.55065 A18 2.00255 0.00003 0.00000 0.00003 0.00003 2.00258 A19 1.91960 0.00006 0.00000 -0.00098 -0.00100 1.91861 A20 1.57672 -0.00011 0.00000 -0.00303 -0.00302 1.57370 A21 1.58388 -0.00005 0.00000 0.00254 0.00255 1.58643 A22 2.09362 -0.00002 0.00000 0.00027 0.00026 2.09388 A23 2.09469 0.00005 0.00000 -0.00003 -0.00003 2.09467 A24 2.01172 0.00001 0.00000 0.00043 0.00043 2.01216 A25 1.91856 0.00001 0.00000 0.00034 0.00033 1.91888 A26 1.58743 -0.00007 0.00000 -0.00216 -0.00215 1.58528 A27 1.57043 0.00002 0.00000 0.00361 0.00361 1.57404 A28 2.09442 0.00007 0.00000 0.00025 0.00025 2.09467 A29 2.09493 -0.00005 0.00000 -0.00099 -0.00099 2.09393 A30 2.01233 0.00000 0.00000 0.00000 0.00000 2.01233 D1 -0.00195 0.00002 0.00000 0.00206 0.00206 0.00011 D2 2.96383 -0.00001 0.00000 0.00094 0.00093 2.96476 D3 -2.96518 0.00001 0.00000 0.00153 0.00153 -2.96366 D4 0.00059 -0.00002 0.00000 0.00040 0.00040 0.00099 D5 1.04112 -0.00001 0.00000 0.00148 0.00148 1.04260 D6 -0.60741 0.00010 0.00000 0.00268 0.00268 -0.60474 D7 2.94986 -0.00003 0.00000 0.00097 0.00097 2.95083 D8 -1.91990 -0.00003 0.00000 0.00092 0.00092 -1.91898 D9 2.71475 0.00008 0.00000 0.00211 0.00212 2.71686 D10 -0.01117 -0.00004 0.00000 0.00041 0.00041 -0.01076 D11 -1.04356 0.00003 0.00000 0.00025 0.00025 -1.04331 D12 -2.95065 0.00001 0.00000 -0.00055 -0.00055 -2.95121 D13 0.60166 -0.00001 0.00000 0.00211 0.00211 0.60377 D14 1.92005 0.00000 0.00000 -0.00089 -0.00089 1.91916 D15 0.01296 -0.00003 0.00000 -0.00169 -0.00169 0.01127 D16 -2.71791 -0.00005 0.00000 0.00098 0.00098 -2.71694 D17 -0.89672 -0.00010 0.00000 -0.00895 -0.00895 -0.90567 D18 -3.03024 -0.00005 0.00000 -0.00769 -0.00770 -3.03793 D19 1.24109 -0.00006 0.00000 -0.00811 -0.00811 1.23298 D20 1.22470 -0.00008 0.00000 -0.00975 -0.00975 1.21495 D21 -0.90881 -0.00003 0.00000 -0.00850 -0.00850 -0.91731 D22 -2.92067 -0.00004 0.00000 -0.00891 -0.00891 -2.92958 D23 -3.05115 -0.00007 0.00000 -0.00922 -0.00922 -3.06036 D24 1.09853 -0.00002 0.00000 -0.00797 -0.00797 1.09056 D25 -0.91333 -0.00003 0.00000 -0.00838 -0.00838 -0.92171 D26 0.91020 0.00007 0.00000 -0.00645 -0.00645 0.90375 D27 -1.22861 0.00002 0.00000 -0.00586 -0.00586 -1.23447 D28 3.04219 0.00002 0.00000 -0.00591 -0.00590 3.03628 D29 3.06518 0.00003 0.00000 -0.00698 -0.00698 3.05820 D30 0.92637 -0.00002 0.00000 -0.00639 -0.00639 0.91998 D31 -1.08602 -0.00002 0.00000 -0.00643 -0.00643 -1.09245 D32 -1.21034 0.00004 0.00000 -0.00689 -0.00689 -1.21723 D33 2.93404 -0.00001 0.00000 -0.00630 -0.00630 2.92774 D34 0.92165 0.00000 0.00000 -0.00635 -0.00634 0.91531 D35 -0.00774 0.00003 0.00000 0.00897 0.00897 0.00123 D36 1.79485 -0.00001 0.00000 0.00660 0.00660 1.80145 D37 -1.78918 0.00003 0.00000 0.00470 0.00470 -1.78448 D38 1.78166 -0.00007 0.00000 0.00463 0.00463 1.78629 D39 -2.69893 -0.00012 0.00000 0.00227 0.00227 -2.69667 D40 0.00022 -0.00008 0.00000 0.00037 0.00037 0.00058 D41 -1.80670 0.00003 0.00000 0.00644 0.00644 -1.80026 D42 -0.00411 -0.00001 0.00000 0.00408 0.00408 -0.00003 D43 2.69504 0.00003 0.00000 0.00217 0.00218 2.69722 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.013741 0.001800 NO RMS Displacement 0.004216 0.001200 NO Predicted change in Energy=-2.218024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414255 0.273626 0.661398 2 6 0 0.974913 0.352660 0.531279 3 1 0 -0.974358 1.198939 0.871510 4 1 0 1.456597 1.337217 0.643919 5 6 0 -1.057055 -0.947139 0.739618 6 6 0 1.754157 -0.787048 0.475120 7 6 0 -0.122749 -1.718031 2.478779 8 6 0 1.251767 -1.640839 2.348943 9 1 0 2.847514 -0.709312 0.553394 10 1 0 1.391391 -1.703653 -0.014701 11 1 0 -0.690506 -1.822230 0.181505 12 1 0 -2.118566 -0.992134 1.020049 13 1 0 1.810682 -0.853703 2.875456 14 1 0 1.831625 -2.541547 2.098050 15 1 0 -0.635517 -2.680215 2.331642 16 1 0 -0.657384 -0.992341 3.108603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397486 0.000000 3 H 1.101847 2.152115 0.000000 4 H 2.152120 1.101844 2.445497 0.000000 5 C 1.381874 2.421111 2.151717 3.397924 0.000000 6 C 2.421103 1.381778 3.397950 2.151637 2.828162 7 C 2.711927 3.047193 3.437625 3.898152 2.119406 8 C 3.047722 2.711935 3.899074 3.437715 2.898586 9 H 3.408367 2.152884 4.283610 2.476111 3.916235 10 H 2.761721 2.167943 3.848010 3.112062 2.671366 11 H 2.167769 2.761541 3.111935 3.847854 1.100741 12 H 2.153010 3.408369 2.476303 4.283590 1.098851 13 H 3.335157 2.765681 3.998198 3.147263 3.576933 14 H 3.877260 3.400759 4.834167 4.159322 3.568185 15 H 3.400566 3.877258 4.158681 4.833747 2.390771 16 H 2.765971 3.334069 3.147501 3.996301 2.402888 6 7 8 9 10 6 C 0.000000 7 C 2.898992 0.000000 8 C 2.119568 1.382790 0.000000 9 H 1.098908 3.680636 2.576460 0.000000 10 H 1.100767 2.917237 2.368597 1.852496 0.000000 11 H 2.670990 2.368686 2.916009 3.727529 2.094482 12 H 3.916247 2.576452 3.680478 4.995969 3.727837 13 H 2.401927 2.154663 1.099630 2.547124 3.041583 14 H 2.391269 2.154695 1.100208 2.602898 2.315079 15 H 3.569496 1.100172 2.154633 4.379284 3.250747 16 H 3.576717 1.099609 2.154644 4.346666 3.802430 11 12 13 14 15 11 H 0.000000 12 H 1.852449 0.000000 13 H 3.801494 4.347493 0.000000 14 H 3.248339 4.377988 1.858390 0.000000 15 H 2.315653 2.601793 3.100931 2.482053 0.000000 16 H 3.042649 2.548943 2.482927 3.101036 1.858243 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 1.255504 -0.698935 -0.286263 2 6 0 1.255344 0.698551 -0.286810 3 1 0 1.843463 -1.223170 -1.056684 4 1 0 1.843088 1.222327 -1.057701 5 6 0 0.383486 -1.414020 0.512370 6 6 0 0.384073 1.414142 0.512019 7 6 0 -1.456202 -0.691315 -0.252566 8 6 0 -1.456354 0.691475 -0.251623 9 1 0 0.272447 2.498031 0.369462 10 1 0 0.089470 1.047659 1.507302 11 1 0 0.088800 -1.046822 1.507336 12 1 0 0.271798 -2.497937 0.370522 13 1 0 -1.301302 1.242207 -1.190685 14 1 0 -2.000811 1.240547 0.531029 15 1 0 -2.000994 -1.241506 0.529016 16 1 0 -1.301063 -1.240720 -1.192367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772631 3.8571352 2.4538055 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 142.1978477322 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654792501 A.U. after 12 cycles Convg = 0.3635D-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 -0.000070573 -0.000075094 0.000115619 2 6 0.000031476 -0.000011012 -0.000024361 3 1 0.000002223 -0.000001482 -0.000017309 4 1 -0.000005756 0.000002584 -0.000009921 5 6 -0.000027992 0.000089456 -0.000070416 6 6 0.000101949 0.000003710 -0.000042210 7 6 0.000004932 -0.000025087 0.000046279 8 6 0.000024263 0.000009929 0.000054911 9 1 -0.000002449 -0.000008935 -0.000010411 10 1 -0.000013945 0.000022705 -0.000003583 11 1 0.000009849 -0.000016094 0.000000112 12 1 -0.000025877 0.000001079 0.000005105 13 1 0.000011410 -0.000009611 -0.000003214 14 1 0.000038119 0.000017523 -0.000006163 15 1 -0.000055494 -0.000020173 -0.000007416 16 1 -0.000022134 0.000020504 -0.000027022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115619 RMS 0.000037570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103960 RMS 0.000023942 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 6 7 10 11 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11708 0.00134 0.00934 0.01078 0.01494 Eigenvalues --- 0.01624 0.01820 0.02126 0.02788 0.03200 Eigenvalues --- 0.03298 0.03558 0.03953 0.04094 0.04147 Eigenvalues --- 0.04421 0.04576 0.05199 0.05698 0.06967 Eigenvalues --- 0.07297 0.07728 0.08582 0.10861 0.10975 Eigenvalues --- 0.11086 0.12179 0.13637 0.29331 0.35873 Eigenvalues --- 0.36998 0.38749 0.38846 0.38888 0.38929 Eigenvalues --- 0.40653 0.41346 0.42412 0.42930 0.47857 Eigenvalues --- 0.58246 0.83130 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D13 D6 1 0.60737 0.54515 -0.18213 -0.17943 0.16949 D43 D16 D9 A17 R12 1 0.16457 -0.16287 0.13845 -0.11890 -0.11777 RFO step: Lambda0=4.214410080D-08 Lambda=-4.32710773D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058130 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64086 0.00009 0.00000 0.00007 0.00007 2.64094 R2 2.08219 -0.00001 0.00000 0.00002 0.00002 2.08221 R3 2.61136 -0.00006 0.00000 -0.00026 -0.00026 2.61110 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61118 0.00002 0.00000 0.00013 0.00013 2.61131 R6 4.00510 0.00002 0.00000 -0.00023 -0.00023 4.00487 R7 2.08010 0.00002 0.00000 0.00004 0.00004 2.08014 R8 2.07653 0.00003 0.00000 0.00006 0.00006 2.07658 R9 4.00540 0.00005 0.00000 -0.00035 -0.00035 4.00505 R10 2.07664 0.00000 0.00000 -0.00004 -0.00004 2.07660 R11 2.08015 -0.00001 0.00000 0.00000 0.00000 2.08015 R12 2.61309 0.00010 0.00000 0.00012 0.00012 2.61322 R13 2.07902 0.00004 0.00000 0.00004 0.00004 2.07907 R14 2.07796 0.00001 0.00000 0.00003 0.00003 2.07799 R15 2.07800 0.00000 0.00000 0.00002 0.00002 2.07802 R16 2.07909 0.00001 0.00000 0.00001 0.00001 2.07910 A1 2.06640 -0.00002 0.00000 -0.00019 -0.00019 2.06621 A2 2.11487 0.00004 0.00000 0.00036 0.00036 2.11524 A3 2.08820 -0.00001 0.00000 -0.00002 -0.00002 2.08818 A4 2.06642 -0.00002 0.00000 -0.00015 -0.00015 2.06627 A5 2.11498 0.00003 0.00000 0.00015 0.00015 2.11513 A6 2.08821 -0.00001 0.00000 -0.00002 -0.00002 2.08819 A7 1.73424 -0.00005 0.00000 -0.00062 -0.00062 1.73362 A8 2.11614 0.00000 0.00000 -0.00007 -0.00007 2.11607 A9 2.09437 0.00001 0.00000 0.00001 0.00001 2.09438 A10 1.55090 0.00002 0.00000 0.00022 0.00022 1.55112 A11 1.77373 0.00002 0.00000 0.00041 0.00041 1.77414 A12 2.00262 0.00000 0.00000 0.00007 0.00007 2.00269 A13 1.73417 -0.00006 0.00000 -0.00052 -0.00052 1.73365 A14 2.09422 0.00002 0.00000 0.00013 0.00013 2.09436 A15 2.11654 -0.00002 0.00000 -0.00051 -0.00051 2.11603 A16 1.77353 0.00003 0.00000 0.00041 0.00041 1.77394 A17 1.55065 0.00002 0.00000 0.00066 0.00066 1.55131 A18 2.00258 0.00000 0.00000 0.00016 0.00016 2.00275 A19 1.91861 0.00003 0.00000 0.00014 0.00014 1.91875 A20 1.57370 -0.00002 0.00000 0.00034 0.00034 1.57404 A21 1.58643 -0.00003 0.00000 -0.00076 -0.00076 1.58566 A22 2.09388 0.00003 0.00000 0.00040 0.00040 2.09429 A23 2.09467 0.00000 0.00000 -0.00019 -0.00019 2.09447 A24 2.01216 -0.00001 0.00000 -0.00011 -0.00011 2.01205 A25 1.91888 0.00000 0.00000 0.00018 0.00018 1.91907 A26 1.58528 0.00000 0.00000 0.00025 0.00025 1.58552 A27 1.57404 -0.00002 0.00000 -0.00026 -0.00026 1.57378 A28 2.09467 0.00000 0.00000 -0.00008 -0.00008 2.09459 A29 2.09393 0.00003 0.00000 0.00043 0.00043 2.09437 A30 2.01233 -0.00002 0.00000 -0.00046 -0.00046 2.01186 D1 0.00011 0.00000 0.00000 -0.00009 -0.00009 0.00002 D2 2.96476 0.00001 0.00000 -0.00023 -0.00023 2.96453 D3 -2.96366 -0.00002 0.00000 -0.00106 -0.00106 -2.96472 D4 0.00099 -0.00002 0.00000 -0.00120 -0.00120 -0.00021 D5 1.04260 0.00002 0.00000 0.00072 0.00072 1.04332 D6 -0.60474 0.00003 0.00000 0.00086 0.00086 -0.60388 D7 2.95083 0.00001 0.00000 0.00081 0.00081 2.95164 D8 -1.91898 -0.00001 0.00000 -0.00025 -0.00025 -1.91923 D9 2.71686 0.00000 0.00000 -0.00011 -0.00011 2.71676 D10 -0.01076 -0.00002 0.00000 -0.00015 -0.00015 -0.01091 D11 -1.04331 0.00000 0.00000 0.00051 0.00051 -1.04280 D12 -2.95121 0.00000 0.00000 0.00031 0.00031 -2.95089 D13 0.60377 0.00000 0.00000 0.00086 0.00086 0.60464 D14 1.91916 0.00001 0.00000 0.00036 0.00036 1.91952 D15 0.01127 0.00000 0.00000 0.00016 0.00016 0.01143 D16 -2.71694 0.00000 0.00000 0.00071 0.00071 -2.71623 D17 -0.90567 0.00002 0.00000 0.00072 0.00072 -0.90495 D18 -3.03793 -0.00001 0.00000 0.00010 0.00010 -3.03783 D19 1.23298 0.00000 0.00000 0.00021 0.00021 1.23319 D20 1.21495 0.00001 0.00000 0.00064 0.00064 1.21559 D21 -0.91731 -0.00001 0.00000 0.00002 0.00002 -0.91729 D22 -2.92958 0.00000 0.00000 0.00013 0.00013 -2.92945 D23 -3.06036 0.00002 0.00000 0.00079 0.00079 -3.05957 D24 1.09056 -0.00001 0.00000 0.00017 0.00017 1.09073 D25 -0.92171 0.00000 0.00000 0.00028 0.00028 -0.92143 D26 0.90375 -0.00002 0.00000 0.00063 0.00063 0.90438 D27 -1.23447 -0.00002 0.00000 0.00057 0.00057 -1.23390 D28 3.03628 0.00000 0.00000 0.00103 0.00103 3.03732 D29 3.05820 -0.00001 0.00000 0.00073 0.00073 3.05893 D30 0.91998 0.00000 0.00000 0.00066 0.00066 0.92064 D31 -1.09245 0.00002 0.00000 0.00113 0.00113 -1.09132 D32 -1.21723 0.00000 0.00000 0.00107 0.00107 -1.21616 D33 2.92774 0.00000 0.00000 0.00100 0.00100 2.92874 D34 0.91531 0.00002 0.00000 0.00147 0.00147 0.91678 D35 0.00123 -0.00001 0.00000 -0.00095 -0.00095 0.00028 D36 1.80145 -0.00001 0.00000 -0.00055 -0.00055 1.80090 D37 -1.78448 0.00000 0.00000 -0.00096 -0.00096 -1.78544 D38 1.78629 -0.00001 0.00000 -0.00023 -0.00023 1.78607 D39 -2.69667 -0.00001 0.00000 0.00017 0.00017 -2.69650 D40 0.00058 0.00000 0.00000 -0.00024 -0.00024 0.00035 D41 -1.80026 0.00001 0.00000 0.00002 0.00002 -1.80024 D42 -0.00003 0.00001 0.00000 0.00041 0.00041 0.00038 D43 2.69722 0.00002 0.00000 0.00001 0.00001 2.69722 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002030 0.001800 NO RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-1.952761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414082 0.273287 0.662207 2 6 0 0.975059 0.352271 0.531346 3 1 0 -0.973865 1.198745 0.872584 4 1 0 1.456681 1.336896 0.643639 5 6 0 -1.057366 -0.947113 0.739696 6 6 0 1.754466 -0.787401 0.475063 7 6 0 -0.122846 -1.718260 2.478480 8 6 0 1.251725 -1.640406 2.348940 9 1 0 2.847826 -0.709671 0.553031 10 1 0 1.391408 -1.703667 -0.015174 11 1 0 -0.691033 -1.822058 0.181173 12 1 0 -2.118965 -0.991799 1.019963 13 1 0 1.810063 -0.852901 2.875532 14 1 0 1.832525 -2.540686 2.098663 15 1 0 -0.635496 -2.680569 2.331571 16 1 0 -0.657846 -0.992419 3.107850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397525 0.000000 3 H 1.101857 2.152038 0.000000 4 H 2.152059 1.101842 2.445210 0.000000 5 C 1.381736 2.421272 2.151589 3.397992 0.000000 6 C 2.421298 1.381845 3.398027 2.151681 2.828769 7 C 2.711075 3.046937 3.436867 3.898144 2.119284 8 C 3.046671 2.711264 3.897904 3.437206 2.898659 9 H 3.408543 2.153008 4.283630 2.476274 3.916853 10 H 2.761699 2.167697 3.847937 3.111803 2.671833 11 H 2.167618 2.761556 3.111799 3.847796 1.100762 12 H 2.152919 3.408556 2.476178 4.283652 1.098881 13 H 3.333756 2.764937 3.996412 3.146655 3.576705 14 H 3.876737 3.400136 4.833470 4.158605 3.568996 15 H 3.400157 3.877217 4.158390 4.833874 2.391006 16 H 2.764526 3.333608 3.146026 3.996157 2.402045 6 7 8 9 10 6 C 0.000000 7 C 2.899049 0.000000 8 C 2.119382 1.382856 0.000000 9 H 1.098888 3.680964 2.576643 0.000000 10 H 1.100766 2.917446 2.369081 1.852576 0.000000 11 H 2.671583 2.368804 2.916594 3.728164 2.095025 12 H 3.916907 2.576724 3.680818 4.996661 3.728401 13 H 2.402006 2.154678 1.099638 2.547837 3.042245 14 H 2.390853 2.155023 1.100214 2.602388 2.315921 15 H 3.569681 1.100195 2.154958 4.379631 3.251136 16 H 3.576710 1.099625 2.154598 4.347043 3.802445 11 12 13 14 15 11 H 0.000000 12 H 1.852535 0.000000 13 H 3.801883 4.347377 0.000000 14 H 3.249852 4.379145 1.858130 0.000000 15 H 2.316103 2.602487 3.101133 2.482930 0.000000 16 H 3.042177 2.548360 2.482743 3.101216 1.858214 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 1.254228 -0.699902 -0.286631 2 6 0 1.255672 0.697622 -0.286690 3 1 0 1.841630 -1.224362 -1.057337 4 1 0 1.844112 1.220847 -1.057422 5 6 0 0.382463 -1.414622 0.512367 6 6 0 0.385099 1.414146 0.512179 7 6 0 -1.456611 -0.690238 -0.252121 8 6 0 -1.455364 0.692617 -0.251935 9 1 0 0.274553 2.498148 0.369784 10 1 0 0.090785 1.047732 1.507571 11 1 0 0.088510 -1.047292 1.507523 12 1 0 0.270236 -2.498512 0.370500 13 1 0 -1.299617 1.242604 -1.191329 14 1 0 -1.999560 1.243082 0.529928 15 1 0 -2.002085 -1.239847 0.529427 16 1 0 -1.301488 -1.240139 -1.191654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760346 3.8586314 2.4541289 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 142.1997282161 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654693360 A.U. after 10 cycles Convg = 0.6699D-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 0.000054301 0.000115893 -0.000024903 2 6 -0.000003482 -0.000010497 0.000021321 3 1 0.000001847 0.000000406 -0.000000911 4 1 0.000001238 0.000001952 0.000004114 5 6 -0.000042221 -0.000070085 -0.000044248 6 6 -0.000026198 0.000036188 -0.000048390 7 6 0.000009643 -0.000004600 0.000029782 8 6 0.000043178 -0.000019344 0.000029728 9 1 -0.000002818 -0.000006899 -0.000002786 10 1 0.000003159 -0.000011904 0.000026082 11 1 -0.000001776 -0.000016277 0.000007116 12 1 -0.000001397 -0.000010674 0.000013374 13 1 -0.000003028 0.000007691 -0.000000801 14 1 -0.000007868 -0.000007362 -0.000004197 15 1 -0.000011965 -0.000004549 -0.000015984 16 1 -0.000012613 0.000000061 0.000010702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115893 RMS 0.000027809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000107652 RMS 0.000015243 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 6 7 10 11 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11464 -0.00272 0.00933 0.01064 0.01467 Eigenvalues --- 0.01553 0.01810 0.02211 0.02760 0.03192 Eigenvalues --- 0.03328 0.03559 0.03973 0.04125 0.04192 Eigenvalues --- 0.04547 0.04579 0.05458 0.05697 0.06967 Eigenvalues --- 0.07300 0.07766 0.08530 0.10864 0.11078 Eigenvalues --- 0.11142 0.12477 0.13659 0.29554 0.35876 Eigenvalues --- 0.37008 0.38750 0.38848 0.38889 0.38930 Eigenvalues --- 0.40667 0.41386 0.42431 0.42934 0.47935 Eigenvalues --- 0.58539 0.83142 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D6 D13 1 0.60200 0.54861 -0.18427 0.18142 -0.16855 D43 D16 D9 R12 A17 1 0.16574 -0.15551 0.14093 -0.11995 -0.11165 RFO step: Lambda0=7.808414498D-09 Lambda=-2.72215696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08627223 RMS(Int)= 0.00382727 Iteration 2 RMS(Cart)= 0.00471702 RMS(Int)= 0.00126490 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00126489 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64094 -0.00002 0.00000 -0.00613 -0.00511 2.63583 R2 2.08221 0.00000 0.00000 -0.00361 -0.00361 2.07860 R3 2.61110 0.00011 0.00000 0.02686 0.02670 2.63780 R4 2.08218 0.00000 0.00000 -0.00049 -0.00049 2.08169 R5 2.61131 -0.00001 0.00000 -0.00582 -0.00468 2.60663 R6 4.00487 0.00003 0.00000 0.04133 0.04115 4.04602 R7 2.08014 0.00001 0.00000 -0.00060 -0.00060 2.07954 R8 2.07658 0.00001 0.00000 -0.00097 -0.00097 2.07561 R9 4.00505 0.00003 0.00000 -0.05105 -0.05161 3.95344 R10 2.07660 0.00000 0.00000 -0.00125 -0.00125 2.07534 R11 2.08015 0.00000 0.00000 0.00188 0.00188 2.08203 R12 2.61322 0.00002 0.00000 0.00591 0.00503 2.61825 R13 2.07907 0.00001 0.00000 -0.00056 -0.00056 2.07851 R14 2.07799 0.00001 0.00000 0.00256 0.00256 2.08055 R15 2.07802 0.00000 0.00000 0.00203 0.00203 2.08005 R16 2.07910 0.00000 0.00000 0.00069 0.00069 2.07979 A1 2.06621 0.00001 0.00000 0.01813 0.01867 2.08488 A2 2.11524 -0.00002 0.00000 -0.02092 -0.02248 2.09276 A3 2.08818 0.00001 0.00000 0.00702 0.00765 2.09583 A4 2.06627 0.00000 0.00000 0.01241 0.01240 2.07866 A5 2.11513 0.00000 0.00000 -0.01641 -0.01676 2.09837 A6 2.08819 0.00000 0.00000 0.00699 0.00709 2.09528 A7 1.73362 0.00001 0.00000 0.01597 0.01423 1.74785 A8 2.11607 0.00001 0.00000 0.00571 0.00510 2.12116 A9 2.09438 0.00000 0.00000 -0.00018 0.00077 2.09515 A10 1.55112 -0.00001 0.00000 -0.02010 -0.02005 1.53106 A11 1.77414 -0.00001 0.00000 -0.01195 -0.01076 1.76338 A12 2.00269 0.00000 0.00000 0.00036 0.00007 2.00276 A13 1.73365 0.00003 0.00000 0.01265 0.00949 1.74314 A14 2.09436 -0.00001 0.00000 0.01391 0.01422 2.10857 A15 2.11603 0.00001 0.00000 -0.00186 -0.00159 2.11444 A16 1.77394 -0.00001 0.00000 -0.00768 -0.00585 1.76810 A17 1.55131 -0.00003 0.00000 -0.00687 -0.00645 1.54486 A18 2.00275 0.00000 0.00000 -0.01236 -0.01257 1.99017 A19 1.91875 0.00000 0.00000 0.01091 0.00537 1.92412 A20 1.57404 -0.00001 0.00000 0.02110 0.02217 1.59621 A21 1.58566 0.00001 0.00000 -0.04667 -0.04347 1.54219 A22 2.09429 0.00000 0.00000 0.00818 0.00900 2.10329 A23 2.09447 0.00000 0.00000 0.00121 0.00076 2.09523 A24 2.01205 0.00000 0.00000 -0.00393 -0.00394 2.00811 A25 1.91907 -0.00002 0.00000 -0.03245 -0.03811 1.88096 A26 1.58552 0.00000 0.00000 0.06643 0.06786 1.65339 A27 1.57378 0.00001 0.00000 -0.00852 -0.00538 1.56841 A28 2.09459 0.00001 0.00000 -0.01932 -0.01815 2.07644 A29 2.09437 -0.00001 0.00000 0.00323 0.00300 2.09737 A30 2.01186 0.00001 0.00000 0.00711 0.00648 2.01834 D1 0.00002 0.00000 0.00000 -0.05315 -0.05305 -0.05303 D2 2.96453 0.00000 0.00000 -0.03307 -0.03374 2.93080 D3 -2.96472 0.00000 0.00000 -0.08126 -0.08073 -3.04544 D4 -0.00021 0.00000 0.00000 -0.06118 -0.06141 -0.06162 D5 1.04332 0.00000 0.00000 0.00438 0.00302 1.04634 D6 -0.60388 0.00000 0.00000 0.01715 0.01694 -0.58694 D7 2.95164 -0.00001 0.00000 0.00050 -0.00021 2.95143 D8 -1.91923 0.00000 0.00000 -0.02513 -0.02590 -1.94513 D9 2.71676 0.00001 0.00000 -0.01237 -0.01198 2.70478 D10 -0.01091 -0.00001 0.00000 -0.02902 -0.02913 -0.04004 D11 -1.04280 -0.00001 0.00000 -0.02093 -0.01927 -1.06207 D12 -2.95089 -0.00001 0.00000 -0.02530 -0.02409 -2.97499 D13 0.60464 -0.00002 0.00000 -0.02163 -0.02139 0.58325 D14 1.91952 0.00000 0.00000 -0.00010 0.00073 1.92025 D15 0.01143 0.00000 0.00000 -0.00447 -0.00410 0.00733 D16 -2.71623 -0.00001 0.00000 -0.00080 -0.00139 -2.71762 D17 -0.90495 0.00000 0.00000 0.13089 0.13211 -0.77284 D18 -3.03783 0.00000 0.00000 0.11037 0.11105 -2.92678 D19 1.23319 0.00000 0.00000 0.11442 0.11556 1.34875 D20 1.21559 0.00000 0.00000 0.13430 0.13463 1.35022 D21 -0.91729 0.00000 0.00000 0.11378 0.11356 -0.80373 D22 -2.92945 0.00001 0.00000 0.11782 0.11807 -2.81138 D23 -3.05957 -0.00001 0.00000 0.12939 0.12989 -2.92968 D24 1.09073 0.00000 0.00000 0.10887 0.10882 1.19955 D25 -0.92143 0.00000 0.00000 0.11291 0.11333 -0.80810 D26 0.90438 0.00001 0.00000 0.16848 0.16822 1.07261 D27 -1.23390 0.00001 0.00000 0.16843 0.16894 -1.06496 D28 3.03732 0.00000 0.00000 0.16079 0.16114 -3.08473 D29 3.05893 0.00001 0.00000 0.18535 0.18493 -3.03933 D30 0.92064 0.00001 0.00000 0.18531 0.18564 1.10629 D31 -1.09132 0.00000 0.00000 0.17767 0.17785 -0.91348 D32 -1.21616 0.00000 0.00000 0.17062 0.17030 -1.04586 D33 2.92874 0.00000 0.00000 0.17058 0.17102 3.09976 D34 0.91678 -0.00001 0.00000 0.16294 0.16322 1.07999 D35 0.00028 0.00001 0.00000 -0.17434 -0.17238 -0.17210 D36 1.80090 0.00001 0.00000 -0.12234 -0.12209 1.67881 D37 -1.78544 0.00001 0.00000 -0.14349 -0.14192 -1.92736 D38 1.78607 -0.00001 0.00000 -0.13643 -0.13597 1.65010 D39 -2.69650 -0.00001 0.00000 -0.08444 -0.08568 -2.78217 D40 0.00035 0.00000 0.00000 -0.10559 -0.10550 -0.10516 D41 -1.80024 0.00000 0.00000 -0.12348 -0.12174 -1.92198 D42 0.00038 0.00000 0.00000 -0.07149 -0.07144 -0.07106 D43 2.69722 0.00000 0.00000 -0.09264 -0.09127 2.60596 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.275276 0.001800 NO RMS Displacement 0.086715 0.001200 NO Predicted change in Energy=-7.690270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394388 0.316746 0.686087 2 6 0 0.989919 0.348444 0.518093 3 1 0 -0.932956 1.248153 0.914807 4 1 0 1.513577 1.316322 0.567841 5 6 0 -1.060860 -0.908486 0.741413 6 6 0 1.711814 -0.826297 0.479278 7 6 0 -0.101848 -1.782862 2.444326 8 6 0 1.267630 -1.583277 2.378341 9 1 0 2.809676 -0.813000 0.504208 10 1 0 1.284015 -1.743999 0.044894 11 1 0 -0.718792 -1.776587 0.158000 12 1 0 -2.114242 -0.948043 1.050008 13 1 0 1.709266 -0.733228 2.920505 14 1 0 1.942235 -2.433195 2.194446 15 1 0 -0.534119 -2.768354 2.216898 16 1 0 -0.722673 -1.138089 3.085419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394823 0.000000 3 H 1.099949 2.159700 0.000000 4 H 2.157189 1.101580 2.471953 0.000000 5 C 1.395866 2.415666 2.167376 3.406996 0.000000 6 C 2.405287 1.379368 3.389371 2.153591 2.786251 7 C 2.754149 3.073238 3.495314 3.966829 2.141063 8 C 3.039098 2.696144 3.873178 3.427254 2.925191 9 H 3.402268 2.158856 4.292346 2.493578 3.878973 10 H 2.734014 2.165347 3.824223 3.113155 2.584891 11 H 2.183152 2.750476 3.125327 3.836342 1.100445 12 H 2.165648 3.405823 2.497397 4.303592 1.098367 13 H 3.243521 2.731128 3.863940 3.126336 3.528846 14 H 3.911155 3.384462 4.843193 4.109558 3.668054 15 H 3.446846 3.863038 4.241089 4.857677 2.431793 16 H 2.825086 3.425480 3.232634 4.166910 2.379380 6 7 8 9 10 6 C 0.000000 7 C 2.840036 0.000000 8 C 2.092070 1.385518 0.000000 9 H 1.098225 3.630656 2.546292 0.000000 10 H 1.101761 2.771174 2.339033 1.845364 0.000000 11 H 2.629471 2.368110 2.985491 3.674022 2.006263 12 H 3.870305 2.586654 3.688503 4.955916 3.632073 13 H 2.443002 2.146768 1.100713 2.656268 3.077603 14 H 2.361571 2.159548 1.100577 2.496876 2.351344 15 H 3.440222 1.099898 2.162585 4.235290 3.012063 16 H 3.579932 1.100979 2.158578 4.387006 3.693063 11 12 13 14 15 11 H 0.000000 12 H 1.851876 0.000000 13 H 3.823022 4.261939 0.000000 14 H 3.414573 4.468828 1.863150 0.000000 15 H 2.292764 2.678051 3.109595 2.499033 0.000000 16 H 2.996243 2.472950 2.470918 3.094005 1.856783 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 1.316324 -0.584644 -0.323341 2 6 0 1.204574 0.804118 -0.257127 3 1 0 1.935962 -1.040548 -1.109526 4 1 0 1.780556 1.422220 -0.964003 5 6 0 0.509188 -1.387113 0.484754 6 6 0 0.249511 1.386240 0.550117 7 6 0 -1.427912 -0.780531 -0.196311 8 6 0 -1.483015 0.598485 -0.318533 9 1 0 0.047158 2.464233 0.494583 10 1 0 -0.051453 0.921774 1.502782 11 1 0 0.206234 -1.067849 1.493351 12 1 0 0.462869 -2.470847 0.312175 13 1 0 -1.305246 1.053847 -1.304743 14 1 0 -2.097540 1.191210 0.375950 15 1 0 -1.914835 -1.285958 0.650581 16 1 0 -1.275718 -1.407414 -1.088506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4382378 3.8200640 2.4666034 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 142.2837314785 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112801230810 A.U. after 14 cycles Convg = 0.7439D-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 -0.007724148 -0.014326164 -0.001612250 2 6 -0.002370780 0.005849744 0.000048561 3 1 -0.000050036 -0.000243485 0.000064293 4 1 -0.000163486 -0.000224218 0.000983594 5 6 0.005452581 0.010333800 0.004570700 6 6 0.005791428 -0.007195702 0.002116737 7 6 -0.002654083 0.003071545 -0.001000374 8 6 -0.002117858 0.000221105 -0.001418422 9 1 0.000697109 0.001546893 -0.000201576 10 1 0.000870835 0.000048679 -0.001775177 11 1 -0.000556448 0.001177794 -0.000609650 12 1 0.000143592 0.000610744 -0.000434046 13 1 0.001050259 -0.000734325 -0.000797242 14 1 -0.000056771 0.000159732 0.000052950 15 1 0.000874711 0.000149095 0.000205549 16 1 0.000813097 -0.000445238 -0.000193647 ------------------------------------------------------------------- Cartesian Forces: Max 0.014326164 RMS 0.003515459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012985749 RMS 0.001890706 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 8 9 12 16 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 --- -0.11688 0.00174 0.00267 0.01088 0.01286 Eigenvalues --- 0.01606 0.01798 0.02303 0.02648 0.03199 Eigenvalues --- 0.03323 0.03554 0.03982 0.04131 0.04235 Eigenvalues --- 0.04566 0.04707 0.05488 0.05735 0.06941 Eigenvalues --- 0.07290 0.07805 0.08454 0.10891 0.11038 Eigenvalues --- 0.11239 0.12684 0.13963 0.31465 0.35881 Eigenvalues --- 0.37157 0.38750 0.38850 0.38893 0.38931 Eigenvalues --- 0.40756 0.41429 0.42441 0.43087 0.48496 Eigenvalues --- 0.58614 0.83491 Eigenvectors required to have negative eigenvalues: R9 R6 D6 D39 D43 1 -0.59719 -0.55894 -0.17677 0.17533 -0.17045 D13 D16 D9 R12 A17 1 0.16576 0.15836 -0.14115 0.11882 0.11146 RFO step: Lambda0=2.231119344D-05 Lambda=-1.82480968D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04701767 RMS(Int)= 0.00110690 Iteration 2 RMS(Cart)= 0.00130548 RMS(Int)= 0.00037752 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00037752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63583 0.00322 0.00000 0.00467 0.00491 2.64074 R2 2.07860 -0.00017 0.00000 0.00396 0.00396 2.08256 R3 2.63780 -0.01299 0.00000 -0.03173 -0.03198 2.60583 R4 2.08169 -0.00023 0.00000 -0.00034 -0.00034 2.08135 R5 2.60663 0.00596 0.00000 0.00987 0.01036 2.61698 R6 4.04602 -0.00207 0.00000 -0.01692 -0.01694 4.02908 R7 2.07954 -0.00078 0.00000 0.00014 0.00014 2.07968 R8 2.07561 -0.00028 0.00000 0.00105 0.00105 2.07666 R9 3.95344 -0.00131 0.00000 0.03408 0.03392 3.98736 R10 2.07534 0.00071 0.00000 0.00103 0.00103 2.07637 R11 2.08203 0.00032 0.00000 -0.00104 -0.00104 2.08099 R12 2.61825 0.00017 0.00000 -0.00526 -0.00546 2.61279 R13 2.07851 -0.00052 0.00000 -0.00012 -0.00012 2.07839 R14 2.08055 -0.00083 0.00000 -0.00232 -0.00232 2.07823 R15 2.08005 -0.00054 0.00000 -0.00132 -0.00132 2.07873 R16 2.07979 -0.00017 0.00000 -0.00033 -0.00033 2.07946 A1 2.08488 -0.00170 0.00000 -0.02053 -0.02030 2.06458 A2 2.09276 0.00381 0.00000 0.02607 0.02535 2.11811 A3 2.09583 -0.00218 0.00000 -0.00870 -0.00846 2.08737 A4 2.07866 -0.00015 0.00000 -0.00799 -0.00807 2.07059 A5 2.09837 -0.00016 0.00000 0.01168 0.01176 2.11013 A6 2.09528 0.00026 0.00000 -0.00478 -0.00483 2.09045 A7 1.74785 -0.00090 0.00000 -0.00848 -0.00885 1.73899 A8 2.12116 -0.00018 0.00000 0.00040 0.00011 2.12127 A9 2.09515 -0.00022 0.00000 -0.00036 0.00002 2.09517 A10 1.53106 0.00099 0.00000 0.00929 0.00931 1.54037 A11 1.76338 0.00077 0.00000 0.00589 0.00613 1.76951 A12 2.00276 0.00012 0.00000 -0.00230 -0.00236 2.00040 A13 1.74314 -0.00424 0.00000 -0.01574 -0.01667 1.72648 A14 2.10857 0.00118 0.00000 -0.00911 -0.00912 2.09945 A15 2.11444 -0.00116 0.00000 -0.00428 -0.00402 2.11042 A16 1.76810 0.00207 0.00000 0.00949 0.00994 1.77804 A17 1.54486 0.00266 0.00000 0.01539 0.01548 1.56034 A18 1.99017 -0.00013 0.00000 0.01086 0.01067 2.00084 A19 1.92412 0.00044 0.00000 -0.00006 -0.00139 1.92273 A20 1.59621 0.00082 0.00000 -0.00801 -0.00794 1.58827 A21 1.54219 -0.00071 0.00000 0.01657 0.01752 1.55971 A22 2.10329 -0.00049 0.00000 -0.00828 -0.00791 2.09538 A23 2.09523 -0.00008 0.00000 0.00109 0.00083 2.09606 A24 2.00811 0.00037 0.00000 0.00435 0.00432 2.01243 A25 1.88096 0.00179 0.00000 0.03101 0.02953 1.91049 A26 1.65339 -0.00045 0.00000 -0.04093 -0.04080 1.61258 A27 1.56841 -0.00140 0.00000 -0.00704 -0.00618 1.56223 A28 2.07644 -0.00095 0.00000 0.00998 0.01059 2.08703 A29 2.09737 0.00129 0.00000 0.00349 0.00335 2.10072 A30 2.01834 -0.00036 0.00000 -0.00753 -0.00799 2.01035 D1 -0.05303 0.00051 0.00000 0.02596 0.02603 -0.02700 D2 2.93080 0.00020 0.00000 0.01766 0.01751 2.94831 D3 -3.04544 0.00130 0.00000 0.05086 0.05094 -2.99451 D4 -0.06162 0.00098 0.00000 0.04256 0.04242 -0.01919 D5 1.04634 -0.00044 0.00000 -0.01051 -0.01083 1.03551 D6 -0.58694 -0.00101 0.00000 -0.01637 -0.01641 -0.60334 D7 2.95143 -0.00019 0.00000 -0.00919 -0.00932 2.94211 D8 -1.94513 0.00031 0.00000 0.01554 0.01537 -1.92976 D9 2.70478 -0.00026 0.00000 0.00968 0.00979 2.71457 D10 -0.04004 0.00056 0.00000 0.01686 0.01688 -0.02316 D11 -1.06207 0.00029 0.00000 0.00814 0.00859 -1.05348 D12 -2.97499 0.00023 0.00000 0.01102 0.01135 -2.96364 D13 0.58325 0.00057 0.00000 0.01575 0.01582 0.59907 D14 1.92025 -0.00007 0.00000 -0.00051 -0.00030 1.91996 D15 0.00733 -0.00013 0.00000 0.00237 0.00247 0.00980 D16 -2.71762 0.00021 0.00000 0.00710 0.00694 -2.71068 D17 -0.77284 -0.00001 0.00000 -0.05764 -0.05712 -0.82995 D18 -2.92678 0.00003 0.00000 -0.04483 -0.04447 -2.97125 D19 1.34875 -0.00031 0.00000 -0.04959 -0.04913 1.29962 D20 1.35022 -0.00007 0.00000 -0.05604 -0.05589 1.29433 D21 -0.80373 -0.00003 0.00000 -0.04324 -0.04324 -0.84697 D22 -2.81138 -0.00037 0.00000 -0.04799 -0.04791 -2.85929 D23 -2.92968 0.00028 0.00000 -0.05629 -0.05609 -2.98578 D24 1.19955 0.00033 0.00000 -0.04349 -0.04344 1.15611 D25 -0.80810 -0.00002 0.00000 -0.04824 -0.04811 -0.85621 D26 1.07261 -0.00239 0.00000 -0.09021 -0.09013 0.98248 D27 -1.06496 -0.00170 0.00000 -0.09277 -0.09232 -1.15728 D28 -3.08473 -0.00119 0.00000 -0.08305 -0.08293 3.11553 D29 -3.03933 -0.00194 0.00000 -0.10242 -0.10257 3.14129 D30 1.10629 -0.00125 0.00000 -0.10498 -0.10475 1.00153 D31 -0.91348 -0.00074 0.00000 -0.09526 -0.09537 -1.00885 D32 -1.04586 -0.00139 0.00000 -0.08755 -0.08754 -1.13340 D33 3.09976 -0.00070 0.00000 -0.09011 -0.08973 3.01003 D34 1.07999 -0.00019 0.00000 -0.08039 -0.08035 0.99964 D35 -0.17210 -0.00115 0.00000 0.08161 0.08247 -0.08963 D36 1.67881 -0.00098 0.00000 0.05631 0.05660 1.73541 D37 -1.92736 -0.00114 0.00000 0.06860 0.06915 -1.85821 D38 1.65010 -0.00005 0.00000 0.06694 0.06726 1.71736 D39 -2.78217 0.00012 0.00000 0.04164 0.04139 -2.74078 D40 -0.10516 -0.00004 0.00000 0.05393 0.05394 -0.05122 D41 -1.92198 -0.00051 0.00000 0.06040 0.06102 -1.86095 D42 -0.07106 -0.00034 0.00000 0.03510 0.03515 -0.03591 D43 2.60596 -0.00050 0.00000 0.04739 0.04770 2.65366 Item Value Threshold Converged? Maximum Force 0.012986 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.143415 0.001800 NO RMS Displacement 0.046848 0.001200 NO Predicted change in Energy=-1.032888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404987 0.283452 0.670521 2 6 0 0.983636 0.345686 0.526855 3 1 0 -0.949328 1.215383 0.893458 4 1 0 1.480121 1.324830 0.615560 5 6 0 -1.065605 -0.924851 0.741772 6 6 0 1.745639 -0.809453 0.473878 7 6 0 -0.116061 -1.749807 2.463297 8 6 0 1.255965 -1.611341 2.363159 9 1 0 2.841583 -0.753430 0.529209 10 1 0 1.356067 -1.722950 -0.001960 11 1 0 -0.722825 -1.802743 0.173483 12 1 0 -2.122622 -0.957221 1.040600 13 1 0 1.758903 -0.789389 2.893705 14 1 0 1.888786 -2.484955 2.145847 15 1 0 -0.586087 -2.726765 2.278190 16 1 0 -0.694928 -1.062197 3.096987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397422 0.000000 3 H 1.102045 2.151075 0.000000 4 H 2.154326 1.101402 2.447739 0.000000 5 C 1.378945 2.420711 2.148751 3.399663 0.000000 6 C 2.420394 1.384848 3.396890 2.155397 2.826336 7 C 2.726109 3.057815 3.457034 3.926235 2.132096 8 C 3.035462 2.697431 3.874753 3.424244 2.913735 9 H 3.411058 2.158710 4.287180 2.486001 3.916719 10 H 2.753034 2.167396 3.840628 3.112183 2.656048 11 H 2.168012 2.766338 3.111069 3.850988 1.100520 12 H 2.150930 3.407395 2.473556 4.285810 1.098923 13 H 3.282676 2.737045 3.918497 3.120511 3.553451 14 H 3.886137 3.384222 4.828651 4.125923 3.624055 15 H 3.417427 3.869258 4.194038 4.842414 2.416073 16 H 2.789727 3.377172 3.179251 4.072618 2.388159 6 7 8 9 10 6 C 0.000000 7 C 2.882357 0.000000 8 C 2.110021 1.382626 0.000000 9 H 1.098769 3.671665 2.571686 0.000000 10 H 1.101211 2.871476 2.369866 1.851720 0.000000 11 H 2.677719 2.369433 2.957520 3.732640 2.087807 12 H 3.912347 2.584288 3.686718 4.994636 3.711408 13 H 2.419947 2.150151 1.100015 2.600833 3.068989 14 H 2.371345 2.158849 1.100404 2.553334 2.340409 15 H 3.516898 1.099834 2.155121 4.324570 3.158907 16 H 3.591789 1.099754 2.155469 4.381294 3.774473 11 12 13 14 15 11 H 0.000000 12 H 1.851008 0.000000 13 H 3.819093 4.304464 0.000000 14 H 3.343074 4.432487 1.857715 0.000000 15 H 2.302673 2.650255 3.103428 2.490178 0.000000 16 H 3.015968 2.505606 2.477304 3.099111 1.858242 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 1.278787 -0.648450 -0.298326 2 6 0 1.228560 0.747909 -0.277209 3 1 0 1.878833 -1.137734 -1.082576 4 1 0 1.809296 1.308379 -1.026680 5 6 0 0.446751 -1.408536 0.496328 6 6 0 0.321894 1.414845 0.529609 7 6 0 -1.444839 -0.735333 -0.220972 8 6 0 -1.466927 0.645713 -0.283253 9 1 0 0.173337 2.497856 0.418652 10 1 0 0.035309 1.010495 1.512989 11 1 0 0.146958 -1.074291 1.501091 12 1 0 0.367920 -2.492236 0.331971 13 1 0 -1.299307 1.148519 -1.247163 14 1 0 -2.040774 1.226655 0.454374 15 1 0 -1.962564 -1.258236 0.596444 16 1 0 -1.294368 -1.326292 -1.136168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3793556 3.8545686 2.4552734 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 142.2000742896 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111812830145 A.U. after 14 cycles Convg = 0.4690D-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 0.000731628 0.002233367 -0.000045876 2 6 0.002156060 -0.002665950 -0.001041842 3 1 -0.000013118 0.000122676 -0.000062364 4 1 0.000008143 -0.000128130 0.000582248 5 6 -0.001392561 -0.002650143 0.000481123 6 6 -0.001668572 0.002667714 -0.000350004 7 6 0.000036282 0.000360323 0.000417147 8 6 -0.000142237 -0.000309621 0.000362234 9 1 -0.000166662 0.000488047 0.000253441 10 1 0.000236369 -0.000086294 0.000245831 11 1 0.000251124 0.000079484 -0.000075047 12 1 -0.000120483 0.000036096 -0.000167831 13 1 0.000402363 -0.000076284 -0.000299555 14 1 -0.000413530 -0.000174296 -0.000128513 15 1 -0.000054304 0.000128255 -0.000144757 16 1 0.000149498 -0.000025245 -0.000026236 ------------------------------------------------------------------- Cartesian Forces: Max 0.002667714 RMS 0.000908563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002985517 RMS 0.000452124 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 7 8 9 10 11 12 14 16 17 18 19 20 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 --- -0.11802 -0.00008 0.01022 0.01040 0.01228 Eigenvalues --- 0.01554 0.01832 0.02266 0.02664 0.03215 Eigenvalues --- 0.03326 0.03558 0.03988 0.04128 0.04264 Eigenvalues --- 0.04583 0.04710 0.05465 0.05741 0.06955 Eigenvalues --- 0.07290 0.07818 0.08451 0.10820 0.11056 Eigenvalues --- 0.11208 0.12713 0.14005 0.32584 0.35886 Eigenvalues --- 0.37323 0.38752 0.38851 0.38896 0.38932 Eigenvalues --- 0.40773 0.41432 0.42446 0.43211 0.48610 Eigenvalues --- 0.58624 0.83695 Eigenvectors required to have negative eigenvalues: R9 R6 D43 D6 D39 1 0.59215 0.56589 0.17464 0.17245 -0.17147 D13 D16 D9 R12 A17 1 -0.16382 -0.15689 0.13982 -0.12038 -0.10851 RFO step: Lambda0=9.651835611D-07 Lambda=-1.06769438D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10384594 RMS(Int)= 0.00732065 Iteration 2 RMS(Cart)= 0.00812353 RMS(Int)= 0.00206324 Iteration 3 RMS(Cart)= 0.00004155 RMS(Int)= 0.00206295 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00206295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64074 0.00052 0.00000 0.00053 0.00237 2.64311 R2 2.08256 0.00010 0.00000 -0.00146 -0.00146 2.08110 R3 2.60583 0.00240 0.00000 0.04362 0.04404 2.64986 R4 2.08135 -0.00006 0.00000 0.00470 0.00470 2.08605 R5 2.61698 -0.00299 0.00000 -0.05034 -0.04884 2.56814 R6 4.02908 -0.00007 0.00000 -0.04859 -0.04909 3.97998 R7 2.07968 0.00005 0.00000 0.00013 0.00013 2.07981 R8 2.07666 0.00007 0.00000 -0.00142 -0.00142 2.07524 R9 3.98736 0.00028 0.00000 0.01969 0.01898 4.00634 R10 2.07637 -0.00013 0.00000 0.00177 0.00177 2.07814 R11 2.08099 -0.00012 0.00000 -0.00128 -0.00128 2.07971 R12 2.61279 -0.00009 0.00000 0.00249 0.00059 2.61338 R13 2.07839 -0.00007 0.00000 0.00056 0.00056 2.07894 R14 2.07823 -0.00011 0.00000 -0.00240 -0.00240 2.07583 R15 2.07873 -0.00002 0.00000 -0.00086 -0.00086 2.07787 R16 2.07946 -0.00007 0.00000 0.00021 0.00021 2.07967 A1 2.06458 0.00013 0.00000 0.00652 0.00706 2.07164 A2 2.11811 -0.00032 0.00000 -0.00950 -0.01150 2.10660 A3 2.08737 0.00019 0.00000 -0.00223 -0.00146 2.08592 A4 2.07059 -0.00018 0.00000 -0.02521 -0.02561 2.04499 A5 2.11013 0.00035 0.00000 0.02185 0.02060 2.13073 A6 2.09045 -0.00020 0.00000 -0.00597 -0.00626 2.08420 A7 1.73899 -0.00037 0.00000 -0.02316 -0.02629 1.71270 A8 2.12127 -0.00020 0.00000 -0.02388 -0.02470 2.09657 A9 2.09517 0.00014 0.00000 -0.01366 -0.01221 2.08296 A10 1.54037 0.00015 0.00000 0.03117 0.03118 1.57155 A11 1.76951 0.00024 0.00000 0.03730 0.03918 1.80869 A12 2.00040 0.00006 0.00000 0.02139 0.01992 2.02033 A13 1.72648 0.00033 0.00000 0.02388 0.01971 1.74618 A14 2.09945 -0.00029 0.00000 -0.01513 -0.01436 2.08510 A15 2.11042 0.00018 0.00000 0.01897 0.01905 2.12947 A16 1.77804 -0.00015 0.00000 -0.02157 -0.01903 1.75900 A17 1.56034 -0.00021 0.00000 -0.01423 -0.01382 1.54652 A18 2.00084 0.00013 0.00000 0.00116 0.00070 2.00155 A19 1.92273 -0.00010 0.00000 -0.01201 -0.02195 1.90078 A20 1.58827 -0.00030 0.00000 -0.04365 -0.04055 1.54772 A21 1.55971 0.00032 0.00000 0.06268 0.06717 1.62689 A22 2.09538 0.00013 0.00000 -0.00549 -0.00492 2.09046 A23 2.09606 -0.00011 0.00000 -0.00203 -0.00212 2.09394 A24 2.01243 0.00002 0.00000 0.00567 0.00604 2.01847 A25 1.91049 0.00021 0.00000 0.03541 0.02550 1.93600 A26 1.61258 -0.00053 0.00000 -0.07519 -0.07117 1.54141 A27 1.56223 0.00022 0.00000 0.03597 0.04072 1.60294 A28 2.08703 0.00030 0.00000 0.02556 0.02654 2.11357 A29 2.10072 -0.00027 0.00000 -0.02167 -0.02177 2.07895 A30 2.01035 0.00001 0.00000 -0.00389 -0.00366 2.00669 D1 -0.02700 0.00030 0.00000 0.07459 0.07436 0.04736 D2 2.94831 0.00008 0.00000 0.00981 0.00900 2.95731 D3 -2.99451 0.00034 0.00000 0.10894 0.10960 -2.88491 D4 -0.01919 0.00013 0.00000 0.04416 0.04424 0.02504 D5 1.03551 -0.00003 0.00000 0.01917 0.01724 1.05276 D6 -0.60334 0.00007 0.00000 0.00158 0.00143 -0.60191 D7 2.94211 0.00007 0.00000 0.04377 0.04265 2.98477 D8 -1.92976 0.00002 0.00000 0.05312 0.05195 -1.87781 D9 2.71457 0.00012 0.00000 0.03553 0.03614 2.75070 D10 -0.02316 0.00012 0.00000 0.07772 0.07736 0.05420 D11 -1.05348 0.00006 0.00000 0.02758 0.02968 -1.02380 D12 -2.96364 0.00013 0.00000 0.04335 0.04503 -2.91861 D13 0.59907 0.00005 0.00000 0.02931 0.02972 0.62879 D14 1.91996 -0.00016 0.00000 -0.03970 -0.03884 1.88112 D15 0.00980 -0.00009 0.00000 -0.02393 -0.02349 -0.01369 D16 -2.71068 -0.00017 0.00000 -0.03797 -0.03880 -2.74947 D17 -0.82995 0.00011 0.00000 -0.18702 -0.18503 -1.01499 D18 -2.97125 0.00013 0.00000 -0.15838 -0.15805 -3.12930 D19 1.29962 0.00011 0.00000 -0.16511 -0.16364 1.13597 D20 1.29433 -0.00009 0.00000 -0.20726 -0.20672 1.08762 D21 -0.84697 -0.00007 0.00000 -0.17863 -0.17973 -1.02670 D22 -2.85929 -0.00009 0.00000 -0.18536 -0.18533 -3.04461 D23 -2.98578 0.00001 0.00000 -0.17671 -0.17523 3.12218 D24 1.15611 0.00003 0.00000 -0.14807 -0.14825 1.00787 D25 -0.85621 0.00001 0.00000 -0.15481 -0.15384 -1.01005 D26 0.98248 0.00010 0.00000 -0.19838 -0.19915 0.78332 D27 -1.15728 -0.00005 0.00000 -0.20260 -0.20299 -1.36026 D28 3.11553 -0.00006 0.00000 -0.19946 -0.19869 2.91684 D29 3.14129 -0.00014 0.00000 -0.21319 -0.21397 2.92732 D30 1.00153 -0.00029 0.00000 -0.21741 -0.21780 0.78373 D31 -1.00885 -0.00030 0.00000 -0.21427 -0.21351 -1.22235 D32 -1.13340 -0.00007 0.00000 -0.21711 -0.21761 -1.35101 D33 3.01003 -0.00022 0.00000 -0.22133 -0.22144 2.78859 D34 0.99964 -0.00023 0.00000 -0.21819 -0.21714 0.78250 D35 -0.08963 0.00058 0.00000 0.23351 0.23401 0.14438 D36 1.73541 0.00021 0.00000 0.17597 0.17490 1.91031 D37 -1.85821 0.00029 0.00000 0.17510 0.17670 -1.68151 D38 1.71736 0.00021 0.00000 0.16720 0.16648 1.88383 D39 -2.74078 -0.00017 0.00000 0.10967 0.10736 -2.63342 D40 -0.05122 -0.00008 0.00000 0.10880 0.10916 0.05794 D41 -1.86095 0.00030 0.00000 0.16376 0.16536 -1.69560 D42 -0.03591 -0.00007 0.00000 0.10623 0.10624 0.07033 D43 2.65366 0.00001 0.00000 0.10536 0.10804 2.76170 Item Value Threshold Converged? Maximum Force 0.002986 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.340844 0.001800 NO RMS Displacement 0.106944 0.001200 NO Predicted change in Energy=-1.045399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424792 0.256367 0.644783 2 6 0 0.966313 0.348499 0.532399 3 1 0 -0.999594 1.170641 0.860445 4 1 0 1.422236 1.337420 0.713342 5 6 0 -1.054415 -0.993213 0.736547 6 6 0 1.760627 -0.752876 0.478364 7 6 0 -0.127450 -1.664700 2.504476 8 6 0 1.242661 -1.673087 2.316734 9 1 0 2.847698 -0.642488 0.602623 10 1 0 1.448304 -1.672540 -0.039176 11 1 0 -0.646215 -1.858677 0.192817 12 1 0 -2.125953 -1.039905 0.972347 13 1 0 1.890203 -0.945059 2.826341 14 1 0 1.737682 -2.612273 2.026883 15 1 0 -0.696649 -2.602029 2.416672 16 1 0 -0.592401 -0.881830 3.118966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398675 0.000000 3 H 1.101273 2.155996 0.000000 4 H 2.141235 1.103889 2.432018 0.000000 5 C 1.402247 2.434175 2.168092 3.400910 0.000000 6 C 2.412950 1.359000 3.385960 2.130507 2.837055 7 C 2.690236 3.022974 3.391553 3.823926 2.106117 8 C 3.049363 2.710540 3.903239 3.415592 2.869804 9 H 3.393952 2.127579 4.260934 2.442178 3.920131 10 H 2.774342 2.154904 3.858134 3.102712 2.706812 11 H 2.174101 2.754485 3.122079 3.842457 1.100590 12 H 2.163693 3.418089 2.483490 4.278832 1.098170 13 H 3.400269 2.790884 4.085567 3.145389 3.611140 14 H 3.849103 3.405093 4.812867 4.174322 3.475935 15 H 3.374008 3.875764 4.092268 4.786467 2.353530 16 H 2.728584 3.260924 3.078857 3.843288 2.429359 6 7 8 9 10 6 C 0.000000 7 C 2.915714 0.000000 8 C 2.120066 1.382939 0.000000 9 H 1.099704 3.676066 2.564459 0.000000 10 H 1.100534 2.992194 2.364868 1.852354 0.000000 11 H 2.664061 2.377081 2.848389 3.722161 2.115532 12 H 3.928347 2.594572 3.681828 5.003183 3.768119 13 H 2.359390 2.166196 1.099562 2.439932 2.989263 14 H 2.419875 2.145858 1.100513 2.672209 2.288107 15 H 3.635191 1.100129 2.152637 4.437676 3.390570 16 H 3.539230 1.098482 2.153397 4.268904 3.842338 11 12 13 14 15 11 H 0.000000 12 H 1.862171 0.000000 13 H 3.768762 4.424455 0.000000 14 H 3.100753 4.302565 1.855262 0.000000 15 H 2.345347 2.563049 3.099223 2.465362 0.000000 16 H 3.085365 2.642866 2.500590 3.101027 1.860959 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 1.203315 -0.787736 -0.272483 2 6 0 1.293814 0.607892 -0.290466 3 1 0 1.740464 -1.362448 -1.043184 4 1 0 1.869284 1.065121 -1.114084 5 6 0 0.258034 -1.433466 0.537316 6 6 0 0.501411 1.392667 0.486135 7 6 0 -1.479750 -0.594381 -0.306349 8 6 0 -1.409570 0.782674 -0.199970 9 1 0 0.454233 2.474052 0.291895 10 1 0 0.201974 1.094832 1.502405 11 1 0 -0.011832 -1.009820 1.516599 12 1 0 0.103375 -2.515004 0.426264 13 1 0 -1.256605 1.413789 -1.087287 14 1 0 -1.910733 1.280801 0.643732 15 1 0 -2.077441 -1.168462 0.417171 16 1 0 -1.316242 -1.078757 -1.278618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3647277 3.8875731 2.4649990 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 142.3072494763 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113314660260 A.U. after 14 cycles Convg = 0.5065D-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 -0.008731043 -0.018323620 0.002193196 2 6 -0.018864867 0.022638366 0.005735302 3 1 -0.000068260 -0.000666778 -0.001144271 4 1 0.000172584 0.000934521 -0.002208997 5 6 0.011383028 0.021027961 -0.003003133 6 6 0.016352259 -0.021899862 -0.002474494 7 6 -0.000903746 0.000243690 -0.002735740 8 6 0.001605283 -0.001258624 0.001315668 9 1 0.001156093 -0.001194559 -0.000869987 10 1 -0.000222110 -0.000511630 -0.000504149 11 1 -0.001126295 -0.000241548 0.000466194 12 1 0.000893184 -0.000894779 0.001205594 13 1 -0.001354200 0.000268677 0.001056226 14 1 0.000691044 0.000182821 -0.000215728 15 1 -0.000360948 -0.000417546 0.000799305 16 1 -0.000622008 0.000112911 0.000385014 ------------------------------------------------------------------- Cartesian Forces: Max 0.022638366 RMS 0.007482627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026851874 RMS 0.003778033 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 7 11 15 17 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 --- -0.11799 -0.00262 0.00698 0.01025 0.01315 Eigenvalues --- 0.01591 0.01647 0.02259 0.02645 0.03229 Eigenvalues --- 0.03328 0.03562 0.03966 0.04180 0.04320 Eigenvalues --- 0.04638 0.04717 0.05528 0.05740 0.06954 Eigenvalues --- 0.07283 0.07804 0.08494 0.10858 0.11053 Eigenvalues --- 0.11134 0.12732 0.14014 0.34396 0.35887 Eigenvalues --- 0.37936 0.38756 0.38851 0.38907 0.38943 Eigenvalues --- 0.40782 0.41454 0.42452 0.43578 0.48603 Eigenvalues --- 0.59032 0.83662 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D6 D13 1 0.59142 0.56601 -0.17854 0.17159 -0.16677 D43 D16 D9 R12 A17 1 0.16675 -0.15977 0.13610 -0.11958 -0.10502 RFO step: Lambda0=1.430831280D-05 Lambda=-6.14308084D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08791828 RMS(Int)= 0.01962832 Iteration 2 RMS(Cart)= 0.01998723 RMS(Int)= 0.00207895 Iteration 3 RMS(Cart)= 0.00032228 RMS(Int)= 0.00205473 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00205473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64311 -0.00185 0.00000 0.00342 0.00337 2.64649 R2 2.08110 -0.00074 0.00000 -0.00100 -0.00100 2.08011 R3 2.64986 -0.01955 0.00000 -0.10663 -0.10506 2.54480 R4 2.08605 0.00055 0.00000 -0.01166 -0.01166 2.07439 R5 2.56814 0.02685 0.00000 0.14967 0.14808 2.71621 R6 3.97998 -0.00018 0.00000 0.03861 0.03645 4.01643 R7 2.07981 -0.00046 0.00000 0.00399 0.00399 2.08380 R8 2.07524 -0.00057 0.00000 -0.00346 -0.00346 2.07178 R9 4.00634 0.00063 0.00000 -0.03239 -0.03055 3.97580 R10 2.07814 0.00092 0.00000 -0.00257 -0.00257 2.07556 R11 2.07971 0.00073 0.00000 -0.00105 -0.00105 2.07866 R12 2.61338 0.00142 0.00000 0.00184 0.00253 2.61591 R13 2.07894 0.00048 0.00000 -0.00264 -0.00264 2.07630 R14 2.07583 0.00056 0.00000 0.00327 0.00327 2.07910 R15 2.07787 -0.00013 0.00000 0.00354 0.00354 2.08141 R16 2.07967 0.00021 0.00000 -0.00287 -0.00287 2.07680 A1 2.07164 -0.00102 0.00000 0.00770 0.00609 2.07773 A2 2.10660 0.00240 0.00000 -0.02920 -0.02919 2.07742 A3 2.08592 -0.00126 0.00000 0.03451 0.03369 2.11961 A4 2.04499 0.00142 0.00000 0.05517 0.05634 2.10133 A5 2.13073 -0.00282 0.00000 -0.05796 -0.06047 2.07026 A6 2.08420 0.00155 0.00000 0.00470 0.00574 2.08994 A7 1.71270 0.00364 0.00000 -0.04298 -0.04824 1.66446 A8 2.09657 0.00181 0.00000 0.00161 0.00178 2.09835 A9 2.08296 -0.00158 0.00000 0.06527 0.06329 2.14624 A10 1.57155 -0.00173 0.00000 -0.01335 -0.01412 1.55743 A11 1.80869 -0.00190 0.00000 -0.02787 -0.02110 1.78759 A12 2.02033 -0.00021 0.00000 -0.03252 -0.03408 1.98625 A13 1.74618 -0.00302 0.00000 0.01612 0.01493 1.76111 A14 2.08510 0.00188 0.00000 -0.00285 -0.00272 2.08238 A15 2.12947 -0.00098 0.00000 -0.01886 -0.02001 2.10946 A16 1.75900 0.00149 0.00000 0.03022 0.03134 1.79035 A17 1.54652 0.00095 0.00000 0.00810 0.00799 1.55451 A18 2.00155 -0.00068 0.00000 0.00030 -0.00035 2.00119 A19 1.90078 0.00167 0.00000 -0.01649 -0.02303 1.87774 A20 1.54772 0.00144 0.00000 -0.03280 -0.02690 1.52083 A21 1.62689 -0.00260 0.00000 0.02857 0.02887 1.65576 A22 2.09046 -0.00132 0.00000 0.04292 0.04135 2.13182 A23 2.09394 0.00128 0.00000 -0.02225 -0.02008 2.07386 A24 2.01847 -0.00025 0.00000 -0.01227 -0.01243 2.00604 A25 1.93600 -0.00147 0.00000 -0.04508 -0.04841 1.88759 A26 1.54141 0.00321 0.00000 0.00812 0.00963 1.55104 A27 1.60294 -0.00163 0.00000 0.09206 0.09103 1.69398 A28 2.11357 -0.00180 0.00000 -0.04488 -0.04622 2.06735 A29 2.07895 0.00159 0.00000 0.00613 0.00796 2.08691 A30 2.00669 0.00020 0.00000 0.01872 0.01693 2.02361 D1 0.04736 -0.00089 0.00000 0.03388 0.03236 0.07971 D2 2.95731 0.00011 0.00000 0.04462 0.04136 2.99867 D3 -2.88491 -0.00133 0.00000 -0.04104 -0.03991 -2.92482 D4 0.02504 -0.00033 0.00000 -0.03029 -0.03091 -0.00586 D5 1.05276 -0.00016 0.00000 0.08684 0.08202 1.13477 D6 -0.60191 -0.00065 0.00000 0.12772 0.12669 -0.47523 D7 2.98477 -0.00064 0.00000 0.04898 0.04491 3.02967 D8 -1.87781 -0.00064 0.00000 0.01458 0.01146 -1.86635 D9 2.75070 -0.00113 0.00000 0.05546 0.05613 2.80684 D10 0.05420 -0.00112 0.00000 -0.02328 -0.02565 0.02855 D11 -1.02380 0.00013 0.00000 -0.02785 -0.02557 -1.04937 D12 -2.91861 -0.00040 0.00000 -0.07388 -0.07253 -2.99113 D13 0.62879 -0.00088 0.00000 -0.01210 -0.01140 0.61739 D14 1.88112 0.00112 0.00000 -0.01068 -0.01004 1.87108 D15 -0.01369 0.00059 0.00000 -0.05670 -0.05700 -0.07069 D16 -2.74947 0.00010 0.00000 0.00508 0.00413 -2.74535 D17 -1.01499 -0.00226 0.00000 -0.22720 -0.22899 -1.24398 D18 -3.12930 -0.00170 0.00000 -0.25758 -0.25946 2.89442 D19 1.13597 -0.00153 0.00000 -0.24365 -0.24515 0.89082 D20 1.08762 -0.00040 0.00000 -0.23143 -0.23208 0.85554 D21 -1.02670 0.00015 0.00000 -0.26182 -0.26255 -1.28925 D22 -3.04461 0.00033 0.00000 -0.24789 -0.24824 2.99033 D23 3.12218 -0.00132 0.00000 -0.27215 -0.27298 2.84919 D24 1.00787 -0.00076 0.00000 -0.30254 -0.30345 0.70441 D25 -1.01005 -0.00059 0.00000 -0.28861 -0.28914 -1.29919 D26 0.78332 -0.00166 0.00000 -0.09201 -0.09291 0.69041 D27 -1.36026 -0.00078 0.00000 -0.03703 -0.03791 -1.39817 D28 2.91684 -0.00108 0.00000 -0.05433 -0.05653 2.86031 D29 2.92732 -0.00018 0.00000 -0.07948 -0.07917 2.84814 D30 0.78373 0.00069 0.00000 -0.02450 -0.02417 0.75956 D31 -1.22235 0.00039 0.00000 -0.04180 -0.04279 -1.26514 D32 -1.35101 -0.00060 0.00000 -0.07571 -0.07547 -1.42648 D33 2.78859 0.00028 0.00000 -0.02073 -0.02047 2.76812 D34 0.78250 -0.00002 0.00000 -0.03803 -0.03909 0.74342 D35 0.14438 -0.00389 0.00000 0.14894 0.14391 0.28829 D36 1.91031 -0.00174 0.00000 0.10531 0.10337 2.01368 D37 -1.68151 -0.00169 0.00000 0.05954 0.05773 -1.62378 D38 1.88383 -0.00163 0.00000 0.11699 0.11297 1.99681 D39 -2.63342 0.00053 0.00000 0.07336 0.07244 -2.56099 D40 0.05794 0.00057 0.00000 0.02760 0.02679 0.08474 D41 -1.69560 -0.00243 0.00000 0.13571 0.13343 -1.56217 D42 0.07033 -0.00027 0.00000 0.09208 0.09289 0.16323 D43 2.76170 -0.00022 0.00000 0.04631 0.04725 2.80895 Item Value Threshold Converged? Maximum Force 0.026852 0.000450 NO RMS Force 0.003778 0.000300 NO Maximum Displacement 0.352546 0.001800 NO RMS Displacement 0.105208 0.001200 NO Predicted change in Energy=-5.543806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.476523 0.246197 0.684499 2 6 0 0.911364 0.405360 0.585884 3 1 0 -1.101954 1.127439 0.894003 4 1 0 1.374566 1.379545 0.789333 5 6 0 -0.993594 -0.997220 0.680066 6 6 0 1.734004 -0.769462 0.490724 7 6 0 -0.103981 -1.588988 2.517388 8 6 0 1.254179 -1.738562 2.295445 9 1 0 2.825691 -0.668222 0.556474 10 1 0 1.387676 -1.657938 -0.057569 11 1 0 -0.459655 -1.818664 0.174015 12 1 0 -2.056183 -1.202144 0.855755 13 1 0 1.948869 -1.062165 2.817984 14 1 0 1.654561 -2.726663 2.028722 15 1 0 -0.794618 -2.443514 2.513074 16 1 0 -0.456145 -0.710753 3.078767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400460 0.000000 3 H 1.100746 2.160969 0.000000 4 H 2.173016 1.097717 2.491518 0.000000 5 C 1.346650 2.367481 2.138150 3.356952 0.000000 6 C 2.440398 1.437358 3.435626 2.199226 2.743631 7 C 2.620338 2.956190 3.318177 3.739580 2.125406 8 C 3.087029 2.763426 3.966026 3.464889 2.865575 9 H 3.428873 2.195015 4.331827 2.520583 3.835420 10 H 2.766159 2.213166 3.855136 3.153366 2.578972 11 H 2.127094 2.644922 3.100073 3.737850 1.102700 12 H 2.149964 3.385740 2.517732 4.294132 1.096338 13 H 3.485125 2.865714 4.219429 3.226018 3.637718 14 H 3.896967 3.527562 4.872378 4.298305 3.438396 15 H 3.267938 3.839339 3.932881 4.721485 2.343347 16 H 2.578505 3.054547 2.927321 3.600326 2.474809 6 7 8 9 10 6 C 0.000000 7 C 2.856077 0.000000 8 C 2.103902 1.384280 0.000000 9 H 1.098341 3.643621 2.576683 0.000000 10 H 1.099981 2.976608 2.358177 1.850533 0.000000 11 H 2.452197 2.381313 2.728390 3.501898 1.868715 12 H 3.832229 2.592636 3.649514 4.920095 3.591945 13 H 2.355415 2.140583 1.101432 2.457323 2.989764 14 H 2.490458 2.150714 1.098995 2.788591 2.359240 15 H 3.645034 1.098732 2.177588 4.481806 3.462332 16 H 3.390894 1.100210 2.143640 4.139350 3.759446 11 12 13 14 15 11 H 0.000000 12 H 1.842218 0.000000 13 H 3.655660 4.462104 0.000000 14 H 2.955387 4.179669 1.865504 0.000000 15 H 2.444143 2.424716 3.086716 2.512618 0.000000 16 H 3.108868 2.782691 2.444502 3.101865 1.853924 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 1.378404 -0.427020 -0.266885 2 6 0 1.063460 0.934791 -0.353884 3 1 0 2.077795 -0.861526 -0.997432 4 1 0 1.448857 1.542145 -1.183085 5 6 0 0.699995 -1.200375 0.602110 6 6 0 0.019223 1.454908 0.485786 7 6 0 -1.178083 -0.992448 -0.370998 8 6 0 -1.619280 0.301980 -0.156449 9 1 0 -0.335227 2.482572 0.328860 10 1 0 -0.130953 1.068164 1.504527 11 1 0 0.260655 -0.759042 1.512140 12 1 0 0.820499 -2.288926 0.652026 13 1 0 -1.722401 0.971873 -1.024644 14 1 0 -2.277817 0.516078 0.696945 15 1 0 -1.525775 -1.837286 0.239389 16 1 0 -0.797953 -1.265068 -1.366810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4651300 3.8426068 2.5292854 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 142.6681449475 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.120068189492 A.U. after 15 cycles Convg = 0.4768D-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 0.024043805 0.042122805 -0.004637228 2 6 0.028718340 -0.041912670 -0.000007444 3 1 -0.000151119 0.000966423 0.000277892 4 1 0.000030843 -0.000880556 -0.002386346 5 6 -0.020542998 -0.043209646 0.003184402 6 6 -0.025001930 0.040452639 0.006702466 7 6 -0.003717086 -0.001934889 -0.000471987 8 6 0.000328560 0.005189163 -0.000033611 9 1 -0.001491545 0.000990868 0.001252750 10 1 0.001800253 0.001923642 -0.001097549 11 1 -0.005042102 -0.003396827 -0.001260770 12 1 -0.002184379 0.001795745 0.001015157 13 1 0.001520858 -0.001140939 -0.000755149 14 1 0.001204896 0.001308663 -0.002335512 15 1 0.001660504 -0.001828941 0.000215844 16 1 -0.001176900 -0.000445482 0.000337086 ------------------------------------------------------------------- Cartesian Forces: Max 0.043209646 RMS 0.014211566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046200807 RMS 0.007500893 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 --- -0.11793 -0.00950 0.01005 0.01082 0.01302 Eigenvalues --- 0.01609 0.01744 0.02257 0.02713 0.03213 Eigenvalues --- 0.03321 0.03564 0.04027 0.04182 0.04325 Eigenvalues --- 0.04654 0.04702 0.05567 0.05741 0.06942 Eigenvalues --- 0.07305 0.07846 0.08486 0.10977 0.11079 Eigenvalues --- 0.11264 0.12790 0.13973 0.35760 0.35880 Eigenvalues --- 0.38733 0.38848 0.38863 0.38925 0.39865 Eigenvalues --- 0.40795 0.41452 0.42453 0.45147 0.48656 Eigenvalues --- 0.58945 0.83397 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D6 D43 1 0.59381 0.56418 -0.17804 0.17216 0.16617 D13 D16 D9 R12 A17 1 -0.16536 -0.15992 0.13657 -0.11752 -0.10530 RFO step: Lambda0=1.275809719D-07 Lambda=-1.61640789D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09304311 RMS(Int)= 0.00511656 Iteration 2 RMS(Cart)= 0.00602710 RMS(Int)= 0.00150757 Iteration 3 RMS(Cart)= 0.00001220 RMS(Int)= 0.00150751 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150751 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64649 0.00151 0.00000 0.00391 0.00595 2.65244 R2 2.08011 0.00091 0.00000 -0.00401 -0.00401 2.07610 R3 2.54480 0.04503 0.00000 0.13876 0.13982 2.68462 R4 2.07439 -0.00121 0.00000 0.00938 0.00938 2.08376 R5 2.71621 -0.04620 0.00000 -0.16559 -0.16455 2.55167 R6 4.01643 -0.00033 0.00000 0.00353 0.00333 4.01977 R7 2.08380 0.00067 0.00000 -0.00383 -0.00383 2.07997 R8 2.07178 0.00194 0.00000 -0.00024 -0.00024 2.07154 R9 3.97580 -0.00039 0.00000 0.00734 0.00613 3.98193 R10 2.07556 -0.00132 0.00000 0.00409 0.00409 2.07966 R11 2.07866 -0.00157 0.00000 0.00574 0.00574 2.08440 R12 2.61591 0.00354 0.00000 -0.00896 -0.01099 2.60492 R13 2.07630 0.00038 0.00000 -0.00323 -0.00323 2.07308 R14 2.07910 0.00019 0.00000 0.00425 0.00425 2.08334 R15 2.08141 -0.00010 0.00000 0.00143 0.00143 2.08284 R16 2.07680 -0.00017 0.00000 -0.00274 -0.00274 2.07406 A1 2.07773 0.00051 0.00000 0.00955 0.01032 2.08806 A2 2.07742 -0.00210 0.00000 0.00784 0.00610 2.08352 A3 2.11961 0.00139 0.00000 -0.02076 -0.02012 2.09949 A4 2.10133 -0.00370 0.00000 -0.04550 -0.04550 2.05582 A5 2.07026 0.00794 0.00000 0.05790 0.05543 2.12569 A6 2.08994 -0.00405 0.00000 0.00075 0.00108 2.09101 A7 1.66446 -0.00766 0.00000 -0.04351 -0.04484 1.61962 A8 2.09835 -0.00248 0.00000 0.00099 0.00011 2.09846 A9 2.14624 0.00462 0.00000 0.01331 0.01489 2.16113 A10 1.55743 0.00345 0.00000 0.02336 0.02428 1.58171 A11 1.78759 0.00337 0.00000 0.02416 0.02439 1.81199 A12 1.98625 -0.00183 0.00000 -0.01477 -0.01530 1.97095 A13 1.76111 0.00440 0.00000 0.01197 0.00914 1.77025 A14 2.08238 -0.00297 0.00000 0.01977 0.02090 2.10328 A15 2.10946 0.00160 0.00000 -0.00527 -0.00610 2.10336 A16 1.79035 -0.00089 0.00000 0.00845 0.00934 1.79969 A17 1.55451 -0.00138 0.00000 -0.00135 -0.00058 1.55393 A18 2.00119 0.00046 0.00000 -0.02474 -0.02492 1.97628 A19 1.87774 -0.00251 0.00000 -0.04023 -0.04507 1.83267 A20 1.52083 -0.00261 0.00000 0.00804 0.01150 1.53233 A21 1.65576 0.00548 0.00000 0.03314 0.03322 1.68898 A22 2.13182 0.00462 0.00000 0.04934 0.05094 2.18276 A23 2.07386 -0.00480 0.00000 -0.05086 -0.05129 2.02257 A24 2.00604 0.00029 0.00000 0.00418 0.00362 2.00966 A25 1.88759 0.00344 0.00000 0.03718 0.02863 1.91622 A26 1.55104 -0.00570 0.00000 -0.06426 -0.06070 1.49034 A27 1.69398 0.00101 0.00000 -0.00599 -0.00462 1.68935 A28 2.06735 0.00198 0.00000 -0.00642 -0.00646 2.06088 A29 2.08691 -0.00084 0.00000 0.04330 0.04480 2.13171 A30 2.02361 -0.00072 0.00000 -0.02643 -0.02756 1.99606 D1 0.07971 -0.00028 0.00000 -0.03093 -0.03009 0.04963 D2 2.99867 0.00021 0.00000 0.03602 0.03580 3.03447 D3 -2.92482 0.00125 0.00000 -0.00205 -0.00101 -2.92583 D4 -0.00586 0.00174 0.00000 0.06490 0.06487 0.05901 D5 1.13477 -0.00186 0.00000 -0.04221 -0.04142 1.09335 D6 -0.47523 -0.00108 0.00000 -0.04397 -0.04335 -0.51857 D7 3.02967 -0.00173 0.00000 -0.03934 -0.03916 2.99051 D8 -1.86635 -0.00021 0.00000 -0.01515 -0.01465 -1.88100 D9 2.80684 0.00056 0.00000 -0.01691 -0.01658 2.79026 D10 0.02855 -0.00008 0.00000 -0.01227 -0.01239 0.01616 D11 -1.04937 0.00108 0.00000 0.03713 0.03734 -1.01203 D12 -2.99113 0.00045 0.00000 0.01029 0.01006 -2.98107 D13 0.61739 0.00256 0.00000 0.04161 0.04071 0.65810 D14 1.87108 0.00160 0.00000 0.09752 0.09865 1.96973 D15 -0.07069 0.00097 0.00000 0.07069 0.07137 0.00068 D16 -2.74535 0.00308 0.00000 0.10200 0.10202 -2.64333 D17 -1.24398 0.00907 0.00000 -0.07726 -0.07459 -1.31857 D18 2.89442 0.00544 0.00000 -0.12644 -0.12533 2.76909 D19 0.89082 0.00542 0.00000 -0.13068 -0.12998 0.76084 D20 0.85554 0.00662 0.00000 -0.07562 -0.07430 0.78124 D21 -1.28925 0.00300 0.00000 -0.12480 -0.12504 -1.41428 D22 2.99033 0.00297 0.00000 -0.12904 -0.12969 2.86065 D23 2.84919 0.00584 0.00000 -0.08326 -0.08141 2.76779 D24 0.70441 0.00221 0.00000 -0.13244 -0.13215 0.57226 D25 -1.29919 0.00219 0.00000 -0.13668 -0.13680 -1.43599 D26 0.69041 0.00191 0.00000 -0.17403 -0.17574 0.51468 D27 -1.39817 0.00133 0.00000 -0.14977 -0.15048 -1.54865 D28 2.86031 0.00275 0.00000 -0.11466 -0.11598 2.74433 D29 2.84814 0.00007 0.00000 -0.14449 -0.14528 2.70286 D30 0.75956 -0.00051 0.00000 -0.12023 -0.12003 0.63953 D31 -1.26514 0.00091 0.00000 -0.08512 -0.08553 -1.35067 D32 -1.42648 0.00014 0.00000 -0.16952 -0.17027 -1.59675 D33 2.76812 -0.00044 0.00000 -0.14526 -0.14502 2.62310 D34 0.74342 0.00098 0.00000 -0.11015 -0.11052 0.63290 D35 0.28829 0.00764 0.00000 0.19447 0.19450 0.48279 D36 2.01368 0.00362 0.00000 0.13626 0.13521 2.14889 D37 -1.62378 0.00433 0.00000 0.15160 0.15190 -1.47188 D38 1.99681 0.00455 0.00000 0.19731 0.19670 2.19351 D39 -2.56099 0.00053 0.00000 0.13910 0.13742 -2.42357 D40 0.08474 0.00125 0.00000 0.15443 0.15410 0.23884 D41 -1.56217 0.00485 0.00000 0.20484 0.20519 -1.35698 D42 0.16323 0.00082 0.00000 0.14663 0.14590 0.30913 D43 2.80895 0.00154 0.00000 0.16197 0.16258 2.97154 Item Value Threshold Converged? Maximum Force 0.046201 0.000450 NO RMS Force 0.007501 0.000300 NO Maximum Displacement 0.291412 0.001800 NO RMS Displacement 0.092487 0.001200 NO Predicted change in Energy=-1.323544D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460738 0.227806 0.662420 2 6 0 0.934475 0.375603 0.621719 3 1 0 -1.095334 1.107317 0.837713 4 1 0 1.351235 1.377584 0.817280 5 6 0 -1.023119 -1.076659 0.680402 6 6 0 1.760289 -0.688886 0.531375 7 6 0 -0.113351 -1.556265 2.542429 8 6 0 1.211804 -1.789222 2.242656 9 1 0 2.847087 -0.564712 0.652080 10 1 0 1.488135 -1.557567 -0.091504 11 1 0 -0.498102 -1.913264 0.194678 12 1 0 -2.087044 -1.280200 0.848675 13 1 0 1.974992 -1.188907 2.764182 14 1 0 1.567494 -2.765388 1.888839 15 1 0 -0.877321 -2.333585 2.667282 16 1 0 -0.332247 -0.599404 3.044338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403609 0.000000 3 H 1.098626 2.168452 0.000000 4 H 2.151561 1.102679 2.461536 0.000000 5 C 1.420642 2.438172 2.190824 3.417543 0.000000 6 C 2.406337 1.350285 3.387443 2.125881 2.814238 7 C 2.614960 2.918763 3.311346 3.705215 2.127168 8 C 3.059892 2.718606 3.960642 3.475601 2.818380 9 H 3.401455 2.131478 4.286353 2.457108 3.904022 10 H 2.748466 2.133629 3.826142 3.075670 2.670863 11 H 2.191885 2.733780 3.145487 3.825881 1.100672 12 H 2.225678 3.452936 2.585314 4.345868 1.096212 13 H 3.515289 2.849652 4.290784 3.281216 3.652863 14 H 3.817988 3.445596 4.815949 4.284767 3.320151 15 H 3.279289 3.847939 3.903161 4.707626 2.355592 16 H 2.524742 2.902466 2.892126 3.420874 2.508640 6 7 8 9 10 6 C 0.000000 7 C 2.882224 0.000000 8 C 2.107145 1.378466 0.000000 9 H 1.100508 3.649765 2.589113 0.000000 10 H 1.103020 3.082591 2.361848 1.839953 0.000000 11 H 2.590906 2.405704 2.670838 3.635670 2.038028 12 H 3.905420 2.615431 3.617276 4.989611 3.707125 13 H 2.298162 2.131972 1.102190 2.368785 2.920254 14 H 2.488321 2.171267 1.097544 2.830178 2.320967 15 H 3.771488 1.097025 2.200246 4.589244 3.715978 16 H 3.271346 1.102457 2.107713 3.978978 3.750384 11 12 13 14 15 11 H 0.000000 12 H 1.831180 0.000000 13 H 3.639126 4.491953 0.000000 14 H 2.804101 4.079629 1.848668 0.000000 15 H 2.536582 2.424950 3.074958 2.601835 0.000000 16 H 3.142340 2.892012 2.397781 3.104139 1.856519 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 1.272427 -0.667568 -0.252337 2 6 0 1.188960 0.731135 -0.334679 3 1 0 1.898471 -1.217535 -0.968287 4 1 0 1.726397 1.230654 -1.157809 5 6 0 0.394851 -1.368043 0.617962 6 6 0 0.341313 1.440133 0.441263 7 6 0 -1.334725 -0.731139 -0.444000 8 6 0 -1.513571 0.585703 -0.077788 9 1 0 0.181709 2.513535 0.258361 10 1 0 0.162429 1.146009 1.489187 11 1 0 0.023473 -0.886748 1.535519 12 1 0 0.300959 -2.459995 0.640468 13 1 0 -1.540514 1.346726 -0.874620 14 1 0 -2.048050 0.869658 0.837801 15 1 0 -1.866278 -1.584896 -0.005805 16 1 0 -0.934124 -0.898734 -1.457333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3726855 3.9251263 2.5330304 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 142.6721671694 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.120349754720 A.U. after 15 cycles Convg = 0.2878D-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 -0.013198746 -0.036216017 -0.003237586 2 6 -0.032436032 0.032991990 0.002880569 3 1 -0.000132050 -0.001330550 0.000072162 4 1 -0.000630290 0.001231526 0.000603030 5 6 0.020172466 0.033801882 0.004446103 6 6 0.025206028 -0.033001920 -0.009882347 7 6 -0.006388002 0.003274802 -0.003234232 8 6 0.008639421 -0.000763309 0.005544164 9 1 0.000404450 -0.000359203 0.001875100 10 1 0.000353890 -0.002489724 0.001430067 11 1 -0.000048092 0.000753706 -0.000623125 12 1 0.000074092 0.006890213 0.001037517 13 1 0.001567404 -0.000043210 0.000126490 14 1 -0.001971462 -0.000882635 -0.001005628 15 1 0.002643119 -0.002551404 -0.002475245 16 1 -0.004256198 -0.001306146 0.002442961 ------------------------------------------------------------------- Cartesian Forces: Max 0.036216017 RMS 0.012352317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041672159 RMS 0.006620543 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 --- -0.11764 -0.00773 0.01028 0.01110 0.01390 Eigenvalues --- 0.01620 0.01708 0.02259 0.02698 0.03201 Eigenvalues --- 0.03319 0.03571 0.04051 0.04178 0.04325 Eigenvalues --- 0.04638 0.04700 0.05567 0.05738 0.06923 Eigenvalues --- 0.07300 0.07833 0.08443 0.10863 0.11135 Eigenvalues --- 0.11312 0.12811 0.13971 0.35870 0.36181 Eigenvalues --- 0.38739 0.38848 0.38887 0.38928 0.40758 Eigenvalues --- 0.41286 0.41459 0.42453 0.48418 0.50041 Eigenvalues --- 0.58828 0.83042 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D6 D13 1 0.59106 0.56250 -0.18405 0.17276 -0.16863 D16 D43 D9 R12 D38 1 -0.16279 0.16119 0.13657 -0.11890 -0.10548 RFO step: Lambda0=6.543753465D-05 Lambda=-1.16789868D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08466612 RMS(Int)= 0.01144224 Iteration 2 RMS(Cart)= 0.01024430 RMS(Int)= 0.00110891 Iteration 3 RMS(Cart)= 0.00012433 RMS(Int)= 0.00110168 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00110168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65244 -0.00491 0.00000 -0.00898 -0.00984 2.64260 R2 2.07610 -0.00098 0.00000 0.00693 0.00693 2.08304 R3 2.68462 -0.03891 0.00000 -0.10474 -0.10483 2.57979 R4 2.08376 0.00099 0.00000 -0.00088 -0.00088 2.08288 R5 2.55167 0.04167 0.00000 0.11380 0.11303 2.66470 R6 4.01977 -0.00160 0.00000 -0.04742 -0.04666 3.97311 R7 2.07997 -0.00032 0.00000 0.00408 0.00408 2.08405 R8 2.07154 -0.00119 0.00000 0.00601 0.00601 2.07755 R9 3.98193 0.00047 0.00000 0.11494 0.11478 4.09670 R10 2.07966 0.00056 0.00000 -0.00458 -0.00458 2.07508 R11 2.08440 0.00107 0.00000 -0.00762 -0.00762 2.07678 R12 2.60492 0.00713 0.00000 0.01599 0.01683 2.62175 R13 2.07308 -0.00031 0.00000 0.00361 0.00361 2.07668 R14 2.08334 0.00082 0.00000 -0.00018 -0.00018 2.08317 R15 2.08284 0.00112 0.00000 -0.00519 -0.00519 2.07765 R16 2.07406 0.00047 0.00000 0.00283 0.00283 2.07689 A1 2.08806 -0.00113 0.00000 -0.02558 -0.02552 2.06254 A2 2.08352 0.00384 0.00000 0.03477 0.03382 2.11734 A3 2.09949 -0.00270 0.00000 -0.01368 -0.01336 2.08613 A4 2.05582 0.00101 0.00000 0.00534 0.00564 2.06146 A5 2.12569 -0.00408 0.00000 0.00905 0.00801 2.13370 A6 2.09101 0.00299 0.00000 -0.01262 -0.01213 2.07888 A7 1.61962 0.00814 0.00000 0.04744 0.04678 1.66639 A8 2.09846 0.00131 0.00000 0.00160 0.00154 2.09999 A9 2.16113 -0.00551 0.00000 -0.05335 -0.05425 2.10688 A10 1.58171 -0.00273 0.00000 -0.00351 -0.00429 1.57742 A11 1.81199 -0.00205 0.00000 0.00425 0.00698 1.81896 A12 1.97095 0.00296 0.00000 0.03512 0.03469 2.00564 A13 1.77025 -0.00360 0.00000 0.01366 0.01063 1.78088 A14 2.10328 0.00296 0.00000 -0.01605 -0.01689 2.08639 A15 2.10336 -0.00095 0.00000 0.03220 0.03219 2.13555 A16 1.79969 -0.00003 0.00000 -0.02721 -0.02460 1.77509 A17 1.55393 0.00013 0.00000 -0.06835 -0.06817 1.48576 A18 1.97628 -0.00042 0.00000 0.02263 0.02034 1.99662 A19 1.83267 0.00296 0.00000 0.01439 0.01170 1.84437 A20 1.53233 0.00251 0.00000 -0.00718 -0.00590 1.52643 A21 1.68898 -0.00515 0.00000 0.01078 0.01059 1.69957 A22 2.18276 -0.00415 0.00000 -0.04758 -0.04784 2.13491 A23 2.02257 0.00389 0.00000 0.04418 0.04457 2.06713 A24 2.00966 -0.00017 0.00000 -0.00504 -0.00514 2.00452 A25 1.91622 -0.00310 0.00000 -0.03565 -0.03852 1.87770 A26 1.49034 0.00528 0.00000 0.01647 0.01827 1.50860 A27 1.68935 -0.00242 0.00000 -0.02379 -0.02604 1.66331 A28 2.06088 -0.00087 0.00000 0.05519 0.05629 2.11718 A29 2.13171 0.00112 0.00000 -0.04790 -0.05040 2.08130 A30 1.99606 0.00010 0.00000 0.01938 0.01921 2.01527 D1 0.04963 -0.00060 0.00000 -0.00268 -0.00261 0.04701 D2 3.03447 -0.00089 0.00000 0.00905 0.00781 3.04227 D3 -2.92583 -0.00041 0.00000 0.02919 0.03031 -2.89553 D4 0.05901 -0.00070 0.00000 0.04091 0.04073 0.09974 D5 1.09335 -0.00054 0.00000 -0.05056 -0.05260 1.04075 D6 -0.51857 -0.00224 0.00000 -0.07438 -0.07530 -0.59387 D7 2.99051 0.00129 0.00000 -0.02582 -0.02780 2.96271 D8 -1.88100 -0.00051 0.00000 -0.01738 -0.01815 -1.89914 D9 2.79026 -0.00220 0.00000 -0.04119 -0.04085 2.74941 D10 0.01616 0.00132 0.00000 0.00737 0.00665 0.02281 D11 -1.01203 0.00018 0.00000 0.06585 0.06882 -0.94320 D12 -2.98107 0.00145 0.00000 0.09749 0.09959 -2.88148 D13 0.65810 -0.00212 0.00000 0.00131 0.00179 0.65989 D14 1.96973 -0.00031 0.00000 0.07943 0.08093 2.05065 D15 0.00068 0.00096 0.00000 0.11107 0.11169 0.11237 D16 -2.64333 -0.00260 0.00000 0.01489 0.01390 -2.62944 D17 -1.31857 -0.00353 0.00000 -0.06380 -0.06450 -1.38307 D18 2.76909 -0.00038 0.00000 -0.01398 -0.01427 2.75483 D19 0.76084 -0.00043 0.00000 -0.00823 -0.00853 0.75231 D20 0.78124 -0.00206 0.00000 -0.06046 -0.06087 0.72036 D21 -1.41428 0.00109 0.00000 -0.01064 -0.01065 -1.42493 D22 2.86065 0.00104 0.00000 -0.00489 -0.00490 2.85574 D23 2.76779 0.00002 0.00000 -0.02450 -0.02518 2.74261 D24 0.57226 0.00317 0.00000 0.02533 0.02505 0.59732 D25 -1.43599 0.00312 0.00000 0.03107 0.03079 -1.40520 D26 0.51468 -0.00210 0.00000 -0.15750 -0.15633 0.35834 D27 -1.54865 -0.00279 0.00000 -0.21881 -0.21814 -1.76680 D28 2.74433 -0.00347 0.00000 -0.24073 -0.23978 2.50454 D29 2.70286 -0.00039 0.00000 -0.18064 -0.18052 2.52234 D30 0.63953 -0.00107 0.00000 -0.24195 -0.24233 0.39720 D31 -1.35067 -0.00176 0.00000 -0.26387 -0.26397 -1.61464 D32 -1.59675 -0.00079 0.00000 -0.17648 -0.17554 -1.77229 D33 2.62310 -0.00148 0.00000 -0.23779 -0.23735 2.38576 D34 0.63290 -0.00216 0.00000 -0.25971 -0.25899 0.37391 D35 0.48279 -0.00833 0.00000 0.09917 0.09995 0.58274 D36 2.14889 -0.00409 0.00000 0.12147 0.12132 2.27021 D37 -1.47188 -0.00324 0.00000 0.19123 0.19111 -1.28077 D38 2.19351 -0.00445 0.00000 0.08317 0.08337 2.27688 D39 -2.42357 -0.00021 0.00000 0.10547 0.10474 -2.31883 D40 0.23884 0.00064 0.00000 0.17522 0.17453 0.41337 D41 -1.35698 -0.00553 0.00000 0.05990 0.06040 -1.29657 D42 0.30913 -0.00130 0.00000 0.08220 0.08177 0.39090 D43 2.97154 -0.00045 0.00000 0.15196 0.15157 3.12310 Item Value Threshold Converged? Maximum Force 0.041672 0.000450 NO RMS Force 0.006621 0.000300 NO Maximum Displacement 0.396534 0.001800 NO RMS Displacement 0.091027 0.001200 NO Predicted change in Energy=-9.693198D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494565 0.190906 0.616918 2 6 0 0.886764 0.406883 0.588373 3 1 0 -1.155097 1.063225 0.750381 4 1 0 1.255268 1.433662 0.745847 5 6 0 -1.014034 -1.067702 0.715597 6 6 0 1.813557 -0.654773 0.540270 7 6 0 -0.095767 -1.520400 2.551970 8 6 0 1.214754 -1.855141 2.243285 9 1 0 2.870817 -0.461103 0.764945 10 1 0 1.633777 -1.566353 -0.046649 11 1 0 -0.501068 -1.920563 0.240485 12 1 0 -2.086280 -1.219364 0.905207 13 1 0 2.061510 -1.398744 2.775717 14 1 0 1.423475 -2.822081 1.764372 15 1 0 -0.876821 -2.279211 2.699667 16 1 0 -0.288034 -0.554990 3.048178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398403 0.000000 3 H 1.102296 2.150867 0.000000 4 H 2.150112 1.102211 2.438668 0.000000 5 C 1.365167 2.409071 2.135875 3.377495 0.000000 6 C 2.459365 1.410097 3.436360 2.171522 2.862957 7 C 2.613816 2.921558 3.323105 3.716700 2.102478 8 C 3.123004 2.821890 4.044975 3.613888 2.814496 9 H 3.431155 2.172796 4.304854 2.490080 3.932234 10 H 2.838682 2.203393 3.915067 3.125925 2.800103 11 H 2.144771 2.732052 3.096892 3.819808 1.102832 12 H 2.146050 3.403536 2.470079 4.269648 1.099393 13 H 3.704177 3.069982 4.528779 3.576719 3.716538 14 H 3.751482 3.478108 4.772087 4.379159 3.181072 15 H 3.253528 3.844853 3.879309 4.706235 2.328758 16 H 2.551478 2.890672 2.941137 3.411340 2.496173 6 7 8 9 10 6 C 0.000000 7 C 2.905471 0.000000 8 C 2.167881 1.387373 0.000000 9 H 1.098082 3.621627 2.621331 0.000000 10 H 1.098987 3.121899 2.345800 1.846762 0.000000 11 H 2.655105 2.380622 2.638093 3.711427 2.182997 12 H 3.957357 2.600883 3.618217 5.016716 3.855549 13 H 2.369008 2.172259 1.099444 2.361642 2.859511 14 H 2.519487 2.150065 1.099042 2.944124 2.213793 15 H 3.813126 1.098933 2.182385 4.592761 3.788605 16 H 3.273567 1.102364 2.143973 3.898757 3.780763 11 12 13 14 15 11 H 0.000000 12 H 1.856457 0.000000 13 H 3.642321 4.553587 0.000000 14 H 2.615116 3.952878 1.858977 0.000000 15 H 2.513443 2.409597 3.068354 2.541819 0.000000 16 H 3.129427 2.875310 2.511277 3.117230 1.855012 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 1.359930 -0.531155 -0.178834 2 6 0 1.141873 0.841568 -0.332502 3 1 0 2.086191 -1.020897 -0.847979 4 1 0 1.672185 1.363897 -1.145404 5 6 0 0.542876 -1.296263 0.602646 6 6 0 0.150230 1.531982 0.394372 7 6 0 -1.213145 -0.881405 -0.476565 8 6 0 -1.626642 0.372949 -0.051808 9 1 0 -0.153707 2.537619 0.074838 10 1 0 -0.076921 1.301340 1.444600 11 1 0 0.090362 -0.874084 1.515463 12 1 0 0.616712 -2.393062 0.586972 13 1 0 -1.879339 1.165083 -0.771146 14 1 0 -2.072304 0.481810 0.946905 15 1 0 -1.629639 -1.809416 -0.060654 16 1 0 -0.784272 -0.978339 -1.487445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3648141 3.8525642 2.4698445 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 142.1899380585 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.119600192832 A.U. after 15 cycles Convg = 0.3094D-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 0.012535711 0.020173430 -0.000470980 2 6 0.021104120 -0.021758836 -0.004430560 3 1 0.000268459 0.001088824 0.000000076 4 1 0.000535530 -0.001524695 0.000682823 5 6 -0.005993277 -0.019915443 -0.000572069 6 6 -0.023224922 0.019548438 0.005012090 7 6 0.004428943 -0.001344037 0.000374432 8 6 -0.005054819 0.004650127 -0.000317315 9 1 -0.000527807 0.001370183 -0.000876825 10 1 -0.002701540 0.001678861 -0.000506459 11 1 -0.001691910 -0.001390054 0.000636755 12 1 0.000309304 -0.000015380 0.000517212 13 1 -0.001245077 0.002395067 -0.002169158 14 1 0.000844778 -0.001301759 0.002465452 15 1 0.000768112 -0.001547628 -0.002876376 16 1 -0.000355608 -0.002107100 0.002530901 ------------------------------------------------------------------- Cartesian Forces: Max 0.023224922 RMS 0.007928152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032591873 RMS 0.004547049 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 --- -0.11751 -0.00037 0.01017 0.01028 0.01354 Eigenvalues --- 0.01616 0.01747 0.02258 0.02697 0.03209 Eigenvalues --- 0.03324 0.03559 0.04042 0.04162 0.04339 Eigenvalues --- 0.04639 0.04715 0.05547 0.05729 0.06918 Eigenvalues --- 0.07295 0.07773 0.08438 0.10794 0.11078 Eigenvalues --- 0.11307 0.12494 0.13955 0.35858 0.36248 Eigenvalues --- 0.38740 0.38847 0.38891 0.38928 0.40769 Eigenvalues --- 0.41440 0.41587 0.42453 0.48614 0.52774 Eigenvalues --- 0.58768 0.82590 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D13 D6 1 0.59175 0.56050 -0.18334 -0.17092 0.17035 D16 D43 D9 R12 R5 1 -0.16446 0.16399 0.13448 -0.11992 -0.10648 RFO step: Lambda0=1.023346989D-05 Lambda=-6.28002292D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10779595 RMS(Int)= 0.00896117 Iteration 2 RMS(Cart)= 0.01016393 RMS(Int)= 0.00216204 Iteration 3 RMS(Cart)= 0.00006518 RMS(Int)= 0.00216130 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00216130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64260 -0.00372 0.00000 -0.00059 0.00060 2.64320 R2 2.08304 0.00070 0.00000 -0.00153 -0.00153 2.08150 R3 2.57979 0.02141 0.00000 0.02978 0.03108 2.61087 R4 2.08288 -0.00114 0.00000 -0.00015 -0.00015 2.08273 R5 2.66470 -0.03259 0.00000 -0.04087 -0.04094 2.62376 R6 3.97311 -0.00017 0.00000 0.01655 0.01621 3.98931 R7 2.08405 0.00001 0.00000 -0.00244 -0.00244 2.08161 R8 2.07755 -0.00021 0.00000 -0.00161 -0.00161 2.07595 R9 4.09670 -0.00063 0.00000 -0.05389 -0.05453 4.04217 R10 2.07508 -0.00045 0.00000 0.00186 0.00186 2.07694 R11 2.07678 -0.00068 0.00000 0.00215 0.00215 2.07893 R12 2.62175 -0.00840 0.00000 -0.00531 -0.00623 2.61552 R13 2.07668 0.00014 0.00000 0.00094 0.00094 2.07763 R14 2.08317 -0.00064 0.00000 -0.00273 -0.00273 2.08044 R15 2.07765 -0.00102 0.00000 0.00009 0.00009 2.07774 R16 2.07689 0.00023 0.00000 0.00064 0.00064 2.07753 A1 2.06254 0.00105 0.00000 0.00612 0.00583 2.06837 A2 2.11734 -0.00356 0.00000 -0.00828 -0.00851 2.10883 A3 2.08613 0.00258 0.00000 0.00493 0.00506 2.09119 A4 2.06146 0.00097 0.00000 0.00039 0.00070 2.06216 A5 2.13370 0.00011 0.00000 -0.00479 -0.00606 2.12764 A6 2.07888 -0.00111 0.00000 0.00229 0.00286 2.08174 A7 1.66639 -0.00107 0.00000 0.02479 0.02076 1.68716 A8 2.09999 -0.00080 0.00000 0.00496 0.00539 2.10539 A9 2.10688 0.00195 0.00000 0.00388 0.00429 2.11117 A10 1.57742 0.00117 0.00000 -0.00616 -0.00666 1.57076 A11 1.81896 -0.00098 0.00000 -0.02583 -0.02250 1.79646 A12 2.00564 -0.00085 0.00000 -0.00645 -0.00686 1.99878 A13 1.78088 0.00634 0.00000 -0.00632 -0.01154 1.76934 A14 2.08639 -0.00323 0.00000 -0.00137 -0.00064 2.08575 A15 2.13555 0.00040 0.00000 -0.01014 -0.01021 2.12534 A16 1.77509 -0.00152 0.00000 -0.00352 0.00006 1.77514 A17 1.48576 -0.00185 0.00000 0.03449 0.03491 1.52067 A18 1.99662 0.00170 0.00000 0.00256 0.00220 1.99883 A19 1.84437 -0.00488 0.00000 0.04553 0.03611 1.88049 A20 1.52643 0.00072 0.00000 0.00196 0.00715 1.53358 A21 1.69957 0.00388 0.00000 -0.04181 -0.03902 1.66055 A22 2.13491 0.00068 0.00000 -0.01033 -0.01063 2.12428 A23 2.06713 -0.00054 0.00000 0.00153 0.00339 2.07052 A24 2.00452 0.00017 0.00000 0.00510 0.00441 2.00893 A25 1.87770 0.00095 0.00000 0.04440 0.03496 1.91266 A26 1.50860 -0.00238 0.00000 0.01228 0.01744 1.52604 A27 1.66331 0.00157 0.00000 -0.03097 -0.02811 1.63520 A28 2.11718 0.00138 0.00000 -0.01426 -0.01455 2.10263 A29 2.08130 -0.00163 0.00000 0.00354 0.00475 2.08606 A30 2.01527 0.00023 0.00000 -0.00053 -0.00100 2.01427 D1 0.04701 0.00076 0.00000 -0.00720 -0.00732 0.03969 D2 3.04227 0.00045 0.00000 -0.02379 -0.02565 3.01663 D3 -2.89553 0.00004 0.00000 -0.02367 -0.02209 -2.91761 D4 0.09974 -0.00026 0.00000 -0.04026 -0.04041 0.05933 D5 1.04075 0.00165 0.00000 0.01901 0.01516 1.05591 D6 -0.59387 0.00103 0.00000 0.01084 0.00976 -0.58411 D7 2.96271 0.00038 0.00000 0.00564 0.00330 2.96602 D8 -1.89914 0.00111 0.00000 0.00222 0.00014 -1.89900 D9 2.74941 0.00049 0.00000 -0.00594 -0.00525 2.74416 D10 0.02281 -0.00016 0.00000 -0.01114 -0.01171 0.01110 D11 -0.94320 -0.00042 0.00000 -0.05575 -0.05210 -0.99530 D12 -2.88148 -0.00147 0.00000 -0.04643 -0.04399 -2.92547 D13 0.65989 0.00151 0.00000 -0.02055 -0.01987 0.64003 D14 2.05065 -0.00056 0.00000 -0.07266 -0.07081 1.97984 D15 0.11237 -0.00161 0.00000 -0.06335 -0.06270 0.04968 D16 -2.62944 0.00136 0.00000 -0.03746 -0.03857 -2.66801 D17 -1.38307 0.00268 0.00000 0.17300 0.17309 -1.20998 D18 2.75483 0.00238 0.00000 0.17735 0.17669 2.93152 D19 0.75231 0.00208 0.00000 0.17242 0.17176 0.92407 D20 0.72036 0.00194 0.00000 0.17888 0.17908 0.89944 D21 -1.42493 0.00164 0.00000 0.18323 0.18269 -1.24225 D22 2.85574 0.00134 0.00000 0.17830 0.17775 3.03349 D23 2.74261 0.00127 0.00000 0.16705 0.16750 2.91011 D24 0.59732 0.00097 0.00000 0.17140 0.17111 0.76843 D25 -1.40520 0.00067 0.00000 0.16647 0.16618 -1.23902 D26 0.35834 0.00272 0.00000 0.21612 0.21672 0.57506 D27 -1.76680 0.00194 0.00000 0.22162 0.22086 -1.54594 D28 2.50454 0.00192 0.00000 0.22048 0.22017 2.72471 D29 2.52234 0.00108 0.00000 0.21074 0.21156 2.73390 D30 0.39720 0.00030 0.00000 0.21623 0.21569 0.61289 D31 -1.61464 0.00028 0.00000 0.21509 0.21500 -1.39964 D32 -1.77229 0.00246 0.00000 0.21987 0.22068 -1.55161 D33 2.38576 0.00168 0.00000 0.22536 0.22481 2.61057 D34 0.37391 0.00166 0.00000 0.22422 0.22412 0.59804 D35 0.58274 0.00207 0.00000 -0.21325 -0.21525 0.36749 D36 2.27021 0.00028 0.00000 -0.17483 -0.17704 2.09317 D37 -1.28077 0.00027 0.00000 -0.20651 -0.20634 -1.48711 D38 2.27688 -0.00008 0.00000 -0.18395 -0.18621 2.09067 D39 -2.31883 -0.00186 0.00000 -0.14553 -0.14800 -2.46683 D40 0.41337 -0.00188 0.00000 -0.17721 -0.17730 0.23607 D41 -1.29657 0.00076 0.00000 -0.19252 -0.19251 -1.48909 D42 0.39090 -0.00102 0.00000 -0.15410 -0.15431 0.23659 D43 3.12310 -0.00104 0.00000 -0.18577 -0.18360 2.93950 Item Value Threshold Converged? Maximum Force 0.032592 0.000450 NO RMS Force 0.004547 0.000300 NO Maximum Displacement 0.441587 0.001800 NO RMS Displacement 0.111783 0.001200 NO Predicted change in Energy=-5.849141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463154 0.230091 0.637352 2 6 0 0.925319 0.385021 0.569838 3 1 0 -1.084492 1.124353 0.803188 4 1 0 1.344215 1.392760 0.723743 5 6 0 -1.032314 -1.026313 0.717127 6 6 0 1.783245 -0.704984 0.509891 7 6 0 -0.113824 -1.596783 2.530271 8 6 0 1.236873 -1.769930 2.282687 9 1 0 2.861098 -0.554540 0.663353 10 1 0 1.524509 -1.615690 -0.050413 11 1 0 -0.566677 -1.886563 0.210630 12 1 0 -2.102150 -1.149362 0.934169 13 1 0 1.983670 -1.165067 2.816843 14 1 0 1.598055 -2.735043 1.899616 15 1 0 -0.808496 -2.448170 2.566667 16 1 0 -0.437625 -0.705533 3.089601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398721 0.000000 3 H 1.101484 2.154160 0.000000 4 H 2.150778 1.102134 2.444784 0.000000 5 C 1.381614 2.417826 2.153020 3.391143 0.000000 6 C 2.436580 1.388432 3.414149 2.153837 2.841403 7 C 2.653798 2.975006 3.365947 3.785075 2.111055 8 C 3.097951 2.770330 3.994312 3.527667 2.855372 9 H 3.415695 2.153778 4.290212 2.469122 3.922259 10 H 2.798345 2.178666 3.878577 3.111688 2.733830 11 H 2.161720 2.741382 3.112053 3.829981 1.101539 12 H 2.162706 3.413596 2.494507 4.287668 1.098544 13 H 3.561403 2.927782 4.325491 3.366370 3.677529 14 H 3.825430 3.457699 4.826298 4.299520 3.352145 15 H 3.318825 3.875617 3.993614 4.773183 2.343623 16 H 2.624799 3.065311 2.999101 3.629748 2.466818 6 7 8 9 10 6 C 0.000000 7 C 2.911376 0.000000 8 C 2.139027 1.384073 0.000000 9 H 1.099068 3.663579 2.595674 0.000000 10 H 1.100123 3.056865 2.355818 1.849857 0.000000 11 H 2.647229 2.381130 2.749512 3.705251 2.124753 12 H 3.933673 2.588662 3.654132 5.006095 3.786756 13 H 2.360905 2.160552 1.099495 2.404193 2.938545 14 H 2.467137 2.150323 1.099381 2.806816 2.249660 15 H 3.739805 1.099433 2.173520 4.546906 3.603476 16 H 3.403993 1.100921 2.141961 4.097689 3.812879 11 12 13 14 15 11 H 0.000000 12 H 1.850582 0.000000 13 H 3.717146 4.498737 0.000000 14 H 2.873788 4.139806 1.858717 0.000000 15 H 2.434089 2.454688 3.083040 2.513711 0.000000 16 H 3.114477 2.759260 2.479564 3.111104 1.856823 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 1.314113 -0.617520 -0.232193 2 6 0 1.193584 0.773139 -0.321402 3 1 0 1.974581 -1.134848 -0.945931 4 1 0 1.736299 1.291432 -1.128578 5 6 0 0.467055 -1.351206 0.575926 6 6 0 0.274366 1.480481 0.441781 7 6 0 -1.328487 -0.803300 -0.389673 8 6 0 -1.559367 0.535093 -0.123106 9 1 0 0.066356 2.532473 0.200959 10 1 0 0.038761 1.193912 1.477464 11 1 0 0.087701 -0.929844 1.520348 12 1 0 0.448054 -2.448452 0.526049 13 1 0 -1.624883 1.263846 -0.943786 14 1 0 -2.075330 0.821567 0.804447 15 1 0 -1.829116 -1.600448 0.178375 16 1 0 -0.990010 -1.089760 -1.397344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3681754 3.8574056 2.4622204 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 142.1903477689 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114063993643 A.U. after 14 cycles Convg = 0.8679D-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 0.002979772 0.000613109 0.000008292 2 6 0.003818372 -0.005485819 -0.001210927 3 1 0.000055149 0.000057597 0.000118906 4 1 0.000012815 -0.000247609 0.000185392 5 6 0.001115573 -0.001207825 -0.000276829 6 6 -0.005715167 0.004781898 0.000939803 7 6 0.000897936 0.000559816 0.000027100 8 6 -0.001806570 0.000999908 0.000189589 9 1 -0.000098178 -0.000022008 -0.000230440 10 1 -0.001214277 0.000527366 0.000019388 11 1 -0.000538206 -0.000520577 0.000326120 12 1 0.000203964 0.001235864 0.000419987 13 1 -0.000435746 0.001073164 -0.000937594 14 1 0.000691346 -0.000319873 0.000900685 15 1 0.001038633 -0.000867640 -0.001618937 16 1 -0.001005416 -0.001177372 0.001139465 ------------------------------------------------------------------- Cartesian Forces: Max 0.005715167 RMS 0.001683952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008225238 RMS 0.001087745 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 --- -0.11791 0.00167 0.01000 0.01027 0.01348 Eigenvalues --- 0.01617 0.01749 0.02260 0.02707 0.03220 Eigenvalues --- 0.03327 0.03564 0.04053 0.04189 0.04345 Eigenvalues --- 0.04650 0.04727 0.05565 0.05754 0.06945 Eigenvalues --- 0.07318 0.07803 0.08486 0.11038 0.11125 Eigenvalues --- 0.11302 0.12860 0.13996 0.35878 0.36253 Eigenvalues --- 0.38742 0.38849 0.38891 0.38928 0.40783 Eigenvalues --- 0.41445 0.41586 0.42455 0.48641 0.52833 Eigenvalues --- 0.59058 0.83354 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D6 D13 1 0.59221 0.56327 -0.18251 0.17156 -0.16859 D43 D16 D9 R12 A17 1 0.16305 -0.16280 0.13570 -0.11922 -0.10452 RFO step: Lambda0=1.871051531D-07 Lambda=-2.23710237D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07472106 RMS(Int)= 0.00307230 Iteration 2 RMS(Cart)= 0.00374100 RMS(Int)= 0.00090805 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00090804 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64320 -0.00252 0.00000 -0.00015 0.00033 2.64353 R2 2.08150 0.00003 0.00000 0.00025 0.00025 2.08175 R3 2.61087 0.00057 0.00000 -0.00231 -0.00181 2.60907 R4 2.08273 -0.00020 0.00000 -0.00013 -0.00013 2.08260 R5 2.62376 -0.00823 0.00000 -0.01492 -0.01493 2.60883 R6 3.98931 -0.00067 0.00000 -0.00762 -0.00769 3.98162 R7 2.08161 0.00003 0.00000 -0.00093 -0.00093 2.08068 R8 2.07595 -0.00025 0.00000 0.00028 0.00028 2.07623 R9 4.04217 -0.00042 0.00000 -0.02007 -0.02036 4.02182 R10 2.07694 -0.00013 0.00000 0.00002 0.00002 2.07695 R11 2.07893 -0.00016 0.00000 0.00078 0.00078 2.07971 R12 2.61552 -0.00243 0.00000 -0.00261 -0.00304 2.61248 R13 2.07763 -0.00004 0.00000 0.00148 0.00148 2.07910 R14 2.08044 -0.00008 0.00000 -0.00237 -0.00237 2.07807 R15 2.07774 -0.00016 0.00000 -0.00004 -0.00004 2.07770 R16 2.07753 0.00019 0.00000 0.00071 0.00071 2.07824 A1 2.06837 0.00029 0.00000 -0.00035 -0.00042 2.06795 A2 2.10883 -0.00056 0.00000 0.00303 0.00293 2.11176 A3 2.09119 0.00032 0.00000 -0.00231 -0.00225 2.08894 A4 2.06216 0.00036 0.00000 0.00328 0.00342 2.06559 A5 2.12764 -0.00050 0.00000 -0.01015 -0.01068 2.11696 A6 2.08174 0.00014 0.00000 0.00642 0.00669 2.08843 A7 1.68716 0.00061 0.00000 0.01856 0.01687 1.70403 A8 2.10539 -0.00015 0.00000 0.00766 0.00784 2.11323 A9 2.11117 -0.00007 0.00000 -0.01222 -0.01206 2.09911 A10 1.57076 0.00012 0.00000 -0.00594 -0.00611 1.56466 A11 1.79646 -0.00068 0.00000 -0.01255 -0.01115 1.78531 A12 1.99878 0.00019 0.00000 0.00466 0.00452 2.00330 A13 1.76934 0.00159 0.00000 -0.01747 -0.01955 1.74979 A14 2.08575 -0.00069 0.00000 0.00603 0.00631 2.09205 A15 2.12534 -0.00005 0.00000 -0.00848 -0.00838 2.11696 A16 1.77514 -0.00055 0.00000 -0.00229 -0.00078 1.77436 A17 1.52067 -0.00049 0.00000 0.01980 0.01984 1.54051 A18 1.99883 0.00051 0.00000 0.00271 0.00259 2.00142 A19 1.88049 -0.00173 0.00000 0.01715 0.01321 1.89370 A20 1.53358 0.00067 0.00000 0.01530 0.01756 1.55114 A21 1.66055 0.00087 0.00000 -0.02823 -0.02694 1.63360 A22 2.12428 -0.00043 0.00000 -0.02478 -0.02487 2.09941 A23 2.07052 0.00051 0.00000 0.01748 0.01811 2.08862 A24 2.00893 0.00003 0.00000 0.00474 0.00463 2.01356 A25 1.91266 0.00002 0.00000 0.01852 0.01435 1.92701 A26 1.52604 -0.00043 0.00000 0.01906 0.02106 1.54710 A27 1.63520 0.00020 0.00000 -0.03242 -0.03098 1.60422 A28 2.10263 0.00044 0.00000 -0.00497 -0.00508 2.09755 A29 2.08606 -0.00033 0.00000 0.00506 0.00559 2.09164 A30 2.01427 -0.00003 0.00000 -0.00292 -0.00294 2.01132 D1 0.03969 0.00021 0.00000 -0.01692 -0.01691 0.02278 D2 3.01663 0.00021 0.00000 -0.01942 -0.02011 2.99652 D3 -2.91761 -0.00011 0.00000 -0.01900 -0.01828 -2.93589 D4 0.05933 -0.00010 0.00000 -0.02150 -0.02148 0.03785 D5 1.05591 0.00084 0.00000 0.00812 0.00666 1.06257 D6 -0.58411 0.00036 0.00000 0.00271 0.00227 -0.58184 D7 2.96602 0.00040 0.00000 0.00137 0.00038 2.96640 D8 -1.89900 0.00053 0.00000 0.00580 0.00508 -1.89393 D9 2.74416 0.00005 0.00000 0.00039 0.00069 2.74485 D10 0.01110 0.00009 0.00000 -0.00096 -0.00120 0.00990 D11 -0.99530 -0.00024 0.00000 -0.02902 -0.02750 -1.02281 D12 -2.92547 -0.00035 0.00000 -0.01692 -0.01590 -2.94137 D13 0.64003 0.00017 0.00000 -0.01836 -0.01801 0.62202 D14 1.97984 -0.00021 0.00000 -0.03186 -0.03107 1.94878 D15 0.04968 -0.00032 0.00000 -0.01975 -0.01946 0.03021 D16 -2.66801 0.00020 0.00000 -0.02119 -0.02158 -2.68958 D17 -1.20998 0.00048 0.00000 0.11776 0.11777 -1.09221 D18 2.93152 0.00097 0.00000 0.13587 0.13554 3.06706 D19 0.92407 0.00088 0.00000 0.12989 0.12976 1.05383 D20 0.89944 0.00039 0.00000 0.12598 0.12603 1.02546 D21 -1.24225 0.00088 0.00000 0.14409 0.14379 -1.09845 D22 3.03349 0.00079 0.00000 0.13810 0.13802 -3.11168 D23 2.91011 0.00054 0.00000 0.12792 0.12804 3.03815 D24 0.76843 0.00103 0.00000 0.14603 0.14581 0.91424 D25 -1.23902 0.00095 0.00000 0.14004 0.14003 -1.09899 D26 0.57506 0.00091 0.00000 0.14286 0.14296 0.71802 D27 -1.54594 0.00059 0.00000 0.13769 0.13724 -1.40870 D28 2.72471 0.00065 0.00000 0.13904 0.13893 2.86364 D29 2.73390 0.00055 0.00000 0.14187 0.14217 2.87607 D30 0.61289 0.00024 0.00000 0.13670 0.13645 0.74934 D31 -1.39964 0.00029 0.00000 0.13805 0.13814 -1.26150 D32 -1.55161 0.00095 0.00000 0.14860 0.14893 -1.40268 D33 2.61057 0.00064 0.00000 0.14344 0.14321 2.75378 D34 0.59804 0.00069 0.00000 0.14479 0.14489 0.74293 D35 0.36749 -0.00004 0.00000 -0.14728 -0.14783 0.21966 D36 2.09317 -0.00036 0.00000 -0.11373 -0.11446 1.97871 D37 -1.48711 -0.00014 0.00000 -0.12173 -0.12143 -1.60854 D38 2.09067 -0.00055 0.00000 -0.12700 -0.12794 1.96273 D39 -2.46683 -0.00087 0.00000 -0.09346 -0.09457 -2.56140 D40 0.23607 -0.00064 0.00000 -0.10146 -0.10154 0.13453 D41 -1.48909 -0.00023 0.00000 -0.13222 -0.13212 -1.62120 D42 0.23659 -0.00055 0.00000 -0.09867 -0.09875 0.13784 D43 2.93950 -0.00032 0.00000 -0.10667 -0.10572 2.83378 Item Value Threshold Converged? Maximum Force 0.008225 0.000450 NO RMS Force 0.001088 0.000300 NO Maximum Displacement 0.268450 0.001800 NO RMS Displacement 0.074583 0.001200 NO Predicted change in Energy=-1.650873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439372 0.244616 0.652003 2 6 0 0.950533 0.371313 0.557020 3 1 0 -1.037614 1.149713 0.842949 4 1 0 1.395938 1.369348 0.698736 5 6 0 -1.036658 -0.997980 0.725644 6 6 0 1.768766 -0.738527 0.489073 7 6 0 -0.124191 -1.641676 2.512383 8 6 0 1.241331 -1.710040 2.307710 9 1 0 2.855803 -0.624998 0.604961 10 1 0 1.456396 -1.647011 -0.047829 11 1 0 -0.608163 -1.866524 0.201884 12 1 0 -2.105565 -1.085405 0.964226 13 1 0 1.915048 -1.023009 2.839623 14 1 0 1.698799 -2.654518 1.978858 15 1 0 -0.737750 -2.554008 2.471537 16 1 0 -0.545046 -0.817045 3.105786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398896 0.000000 3 H 1.101615 2.154157 0.000000 4 H 2.153036 1.102063 2.447695 0.000000 5 C 1.380659 2.419158 2.150894 3.394479 0.000000 6 C 2.422600 1.380531 3.400948 2.150836 2.827311 7 C 2.668043 3.005096 3.378344 3.829670 2.106983 8 C 3.063790 2.735235 3.939201 3.477834 2.863424 9 H 3.408316 2.150578 4.285433 2.473341 3.912153 10 H 2.768024 2.166881 3.851655 3.107964 2.689763 11 H 2.165182 2.750195 3.113371 3.838509 1.101046 12 H 2.154679 3.409924 2.480117 4.284485 1.098693 13 H 3.454830 2.843361 4.174403 3.252114 3.630717 14 H 3.838919 3.425957 4.821870 4.233431 3.434734 15 H 3.351422 3.882419 4.057063 4.805014 2.357691 16 H 2.675695 3.185147 3.038287 3.787033 2.437108 6 7 8 9 10 6 C 0.000000 7 C 2.914233 0.000000 8 C 2.128255 1.382467 0.000000 9 H 1.099076 3.681340 2.585187 0.000000 10 H 1.100537 3.008816 2.366176 1.851752 0.000000 11 H 2.646630 2.371327 2.807066 3.701746 2.091160 12 H 3.918742 2.575281 3.660168 4.995620 3.745294 13 H 2.372218 2.155999 1.099472 2.457061 2.989502 14 H 2.428040 2.152625 1.099755 2.710204 2.276245 15 H 3.675426 1.100214 2.157749 4.485400 3.461810 16 H 3.493864 1.099665 2.150700 4.225729 3.826213 11 12 13 14 15 11 H 0.000000 12 H 1.852977 0.000000 13 H 3.746436 4.436929 0.000000 14 H 3.016728 4.238489 1.857284 0.000000 15 H 2.375027 2.509920 3.084928 2.487892 0.000000 16 H 3.088372 2.663366 2.483008 3.111450 1.859152 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 1.241037 -0.727582 -0.257486 2 6 0 1.258789 0.670068 -0.313771 3 1 0 1.829912 -1.290774 -0.998833 4 1 0 1.844407 1.154261 -1.111989 5 6 0 0.346492 -1.395115 0.555170 6 6 0 0.415472 1.430122 0.471722 7 6 0 -1.425523 -0.680744 -0.333093 8 6 0 -1.472853 0.691877 -0.175339 9 1 0 0.310822 2.507126 0.279157 10 1 0 0.149882 1.118125 1.493143 11 1 0 0.027013 -0.969262 1.518957 12 1 0 0.227801 -2.484123 0.470908 13 1 0 -1.401145 1.351783 -1.051821 14 1 0 -1.982743 1.125166 0.697434 15 1 0 -2.000415 -1.336515 0.337680 16 1 0 -1.186020 -1.107542 -1.317850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772222 3.8762781 2.4690680 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 142.3121248056 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112429079619 A.U. after 14 cycles Convg = 0.5161D-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 0.002210557 0.002355635 -0.000363400 2 6 -0.001883009 0.001216298 -0.000467211 3 1 0.000063946 0.000133822 -0.000106366 4 1 -0.000136210 -0.000105567 0.000149664 5 6 -0.000432688 -0.001268393 0.000380218 6 6 0.000715430 -0.001253980 -0.000140742 7 6 -0.000710338 -0.001201839 -0.000615362 8 6 0.001325877 0.000782236 0.000744390 9 1 0.000012800 -0.000203131 -0.000069634 10 1 -0.000234176 -0.000181590 0.000193715 11 1 -0.000592254 -0.000265826 -0.000199433 12 1 -0.000033850 0.000261739 0.000167888 13 1 -0.000063225 0.000693955 -0.000409839 14 1 0.000182944 -0.000254462 0.000569746 15 1 -0.000085448 -0.000129653 -0.000557882 16 1 -0.000340357 -0.000579245 0.000724247 ------------------------------------------------------------------- Cartesian Forces: Max 0.002355635 RMS 0.000767993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002300150 RMS 0.000430527 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 23 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 --- -0.11804 0.00166 0.01002 0.01039 0.01452 Eigenvalues --- 0.01640 0.01775 0.02249 0.02680 0.03226 Eigenvalues --- 0.03327 0.03566 0.04068 0.04203 0.04364 Eigenvalues --- 0.04651 0.04745 0.05564 0.05755 0.06951 Eigenvalues --- 0.07327 0.07816 0.08494 0.11093 0.11168 Eigenvalues --- 0.11315 0.13015 0.14010 0.35886 0.36265 Eigenvalues --- 0.38742 0.38850 0.38891 0.38928 0.40790 Eigenvalues --- 0.41451 0.41611 0.42456 0.48671 0.53630 Eigenvalues --- 0.59175 0.83662 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D6 D13 1 0.59220 0.56492 -0.18040 0.17318 -0.16783 D43 D16 D9 R12 A17 1 0.16446 -0.15973 0.13641 -0.11918 -0.10604 RFO step: Lambda0=6.681175286D-07 Lambda=-1.05685634D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06558963 RMS(Int)= 0.00233703 Iteration 2 RMS(Cart)= 0.00290403 RMS(Int)= 0.00077740 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00077740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64353 -0.00136 0.00000 -0.00324 -0.00262 2.64091 R2 2.08175 0.00006 0.00000 -0.00002 -0.00002 2.08173 R3 2.60907 0.00230 0.00000 0.00563 0.00608 2.61515 R4 2.08260 -0.00013 0.00000 -0.00026 -0.00026 2.08234 R5 2.60883 0.00162 0.00000 0.00698 0.00717 2.61599 R6 3.98162 0.00040 0.00000 0.00695 0.00673 3.98835 R7 2.08068 0.00007 0.00000 0.00025 0.00025 2.08093 R8 2.07623 0.00005 0.00000 0.00036 0.00036 2.07659 R9 4.02182 0.00018 0.00000 -0.01530 -0.01551 4.00631 R10 2.07695 -0.00002 0.00000 -0.00014 -0.00014 2.07682 R11 2.07971 0.00012 0.00000 0.00008 0.00008 2.07979 R12 2.61248 0.00110 0.00000 0.00236 0.00175 2.61423 R13 2.07910 0.00018 0.00000 0.00100 0.00100 2.08011 R14 2.07807 0.00009 0.00000 0.00015 0.00015 2.07822 R15 2.07770 0.00020 0.00000 0.00043 0.00043 2.07813 R16 2.07824 0.00012 0.00000 0.00046 0.00046 2.07869 A1 2.06795 0.00002 0.00000 -0.00040 -0.00025 2.06770 A2 2.11176 -0.00039 0.00000 -0.00045 -0.00094 2.11082 A3 2.08894 0.00037 0.00000 0.00208 0.00231 2.09126 A4 2.06559 -0.00018 0.00000 -0.00139 -0.00114 2.06444 A5 2.11696 0.00018 0.00000 0.00042 -0.00035 2.11661 A6 2.08843 -0.00003 0.00000 -0.00160 -0.00127 2.08716 A7 1.70403 0.00053 0.00000 0.01886 0.01731 1.72134 A8 2.11323 -0.00006 0.00000 0.00011 0.00003 2.11326 A9 2.09911 0.00002 0.00000 0.00003 0.00039 2.09950 A10 1.56466 -0.00008 0.00000 -0.00303 -0.00291 1.56175 A11 1.78531 -0.00018 0.00000 -0.01000 -0.00901 1.77630 A12 2.00330 -0.00008 0.00000 -0.00287 -0.00299 2.00031 A13 1.74979 0.00054 0.00000 -0.00941 -0.01093 1.73885 A14 2.09205 -0.00017 0.00000 0.00016 0.00056 2.09262 A15 2.11696 0.00015 0.00000 0.00507 0.00488 2.12184 A16 1.77436 -0.00017 0.00000 -0.00430 -0.00336 1.77100 A17 1.54051 -0.00042 0.00000 0.00603 0.00623 1.54674 A18 2.00142 0.00003 0.00000 -0.00179 -0.00187 1.99955 A19 1.89370 0.00003 0.00000 0.02602 0.02228 1.91598 A20 1.55114 0.00009 0.00000 0.00942 0.01095 1.56208 A21 1.63360 -0.00006 0.00000 -0.03098 -0.02958 1.60402 A22 2.09941 0.00023 0.00000 0.00134 0.00136 2.10077 A23 2.08862 -0.00013 0.00000 0.00291 0.00336 2.09199 A24 2.01356 -0.00013 0.00000 -0.00727 -0.00741 2.00615 A25 1.92701 -0.00023 0.00000 -0.00294 -0.00670 1.92031 A26 1.54710 0.00011 0.00000 0.01839 0.02011 1.56721 A27 1.60422 0.00006 0.00000 -0.01441 -0.01310 1.59113 A28 2.09755 0.00015 0.00000 -0.00248 -0.00247 2.09508 A29 2.09164 -0.00014 0.00000 -0.00144 -0.00100 2.09064 A30 2.01132 0.00003 0.00000 0.00400 0.00391 2.01523 D1 0.02278 -0.00003 0.00000 -0.00214 -0.00216 0.02062 D2 2.99652 -0.00025 0.00000 -0.01978 -0.02019 2.97633 D3 -2.93589 -0.00008 0.00000 -0.01001 -0.00959 -2.94548 D4 0.03785 -0.00030 0.00000 -0.02764 -0.02762 0.01023 D5 1.06257 -0.00011 0.00000 -0.00794 -0.00888 1.05370 D6 -0.58184 -0.00033 0.00000 -0.01596 -0.01611 -0.59794 D7 2.96640 0.00003 0.00000 -0.00748 -0.00810 2.95830 D8 -1.89393 -0.00012 0.00000 -0.01563 -0.01613 -1.91006 D9 2.74485 -0.00034 0.00000 -0.02365 -0.02336 2.72148 D10 0.00990 0.00002 0.00000 -0.01517 -0.01536 -0.00546 D11 -1.02281 0.00017 0.00000 -0.01545 -0.01455 -1.03735 D12 -2.94137 0.00009 0.00000 -0.00391 -0.00333 -2.94469 D13 0.62202 0.00004 0.00000 -0.01298 -0.01288 0.60914 D14 1.94878 -0.00006 0.00000 -0.03329 -0.03280 1.91598 D15 0.03021 -0.00014 0.00000 -0.02174 -0.02157 0.00864 D16 -2.68958 -0.00019 0.00000 -0.03082 -0.03113 -2.72071 D17 -1.09221 0.00053 0.00000 0.11703 0.11746 -0.97476 D18 3.06706 0.00025 0.00000 0.10724 0.10715 -3.10898 D19 1.05383 0.00038 0.00000 0.11420 0.11427 1.16810 D20 1.02546 0.00050 0.00000 0.11809 0.11837 1.14384 D21 -1.09845 0.00022 0.00000 0.10829 0.10807 -0.99039 D22 -3.11168 0.00035 0.00000 0.11525 0.11518 -2.99649 D23 3.03815 0.00039 0.00000 0.11345 0.11380 -3.13124 D24 0.91424 0.00010 0.00000 0.10365 0.10349 1.01773 D25 -1.09899 0.00023 0.00000 0.11062 0.11061 -0.98838 D26 0.71802 0.00036 0.00000 0.12353 0.12306 0.84108 D27 -1.40870 0.00020 0.00000 0.11904 0.11862 -1.29009 D28 2.86364 0.00017 0.00000 0.11441 0.11421 2.97785 D29 2.87607 0.00032 0.00000 0.11872 0.11855 2.99461 D30 0.74934 0.00016 0.00000 0.11422 0.11411 0.86345 D31 -1.26150 0.00012 0.00000 0.10960 0.10970 -1.15180 D32 -1.40268 0.00024 0.00000 0.11791 0.11775 -1.28493 D33 2.75378 0.00008 0.00000 0.11341 0.11331 2.86708 D34 0.74293 0.00005 0.00000 0.10879 0.10890 0.85183 D35 0.21966 -0.00061 0.00000 -0.14204 -0.14239 0.07727 D36 1.97871 -0.00055 0.00000 -0.12210 -0.12280 1.85591 D37 -1.60854 -0.00045 0.00000 -0.12091 -0.12071 -1.72925 D38 1.96273 -0.00038 0.00000 -0.11283 -0.11337 1.84936 D39 -2.56140 -0.00032 0.00000 -0.09289 -0.09378 -2.65518 D40 0.13453 -0.00021 0.00000 -0.09170 -0.09169 0.04284 D41 -1.62120 -0.00050 0.00000 -0.12238 -0.12206 -1.74327 D42 0.13784 -0.00044 0.00000 -0.10244 -0.10247 0.03537 D43 2.83378 -0.00033 0.00000 -0.10125 -0.10038 2.73340 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.223992 0.001800 NO RMS Displacement 0.065445 0.001200 NO Predicted change in Energy=-7.157885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425682 0.265439 0.662126 2 6 0 0.963240 0.360017 0.539724 3 1 0 -0.998528 1.183749 0.867268 4 1 0 1.433094 1.347788 0.673088 5 6 0 -1.051199 -0.966792 0.735980 6 6 0 1.757781 -0.771806 0.476224 7 6 0 -0.121166 -1.689427 2.487330 8 6 0 1.253253 -1.663828 2.332122 9 1 0 2.849231 -0.680721 0.567047 10 1 0 1.415472 -1.688650 -0.027263 11 1 0 -0.662196 -1.835862 0.182815 12 1 0 -2.115011 -1.033259 1.003255 13 1 0 1.852300 -0.904478 2.855446 14 1 0 1.789755 -2.584982 2.060773 15 1 0 -0.675715 -2.634245 2.380411 16 1 0 -0.616373 -0.928694 3.108216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397510 0.000000 3 H 1.101603 2.152755 0.000000 4 H 2.150965 1.101926 2.444872 0.000000 5 C 1.383877 2.420104 2.155188 3.396019 0.000000 6 C 2.424448 1.384323 3.402110 2.153336 2.827695 7 C 2.691765 3.028090 3.413137 3.864178 2.110543 8 C 3.054469 2.718961 3.914717 3.443046 2.888604 9 H 3.410178 2.154262 4.286214 2.476194 3.914554 10 H 2.771925 2.173252 3.857234 3.116209 2.681061 11 H 2.168212 2.755233 3.114425 3.842686 1.101180 12 H 2.157966 3.410530 2.485991 4.285726 1.098886 13 H 3.371730 2.784231 4.054721 3.164035 3.595321 14 H 3.871599 3.416100 4.837594 4.185637 3.527696 15 H 3.379820 3.878132 4.119574 4.818570 2.371823 16 H 2.728676 3.279193 3.103274 3.913123 2.412060 6 7 8 9 10 6 C 0.000000 7 C 2.901210 0.000000 8 C 2.120050 1.383392 0.000000 9 H 1.099004 3.678075 2.574710 0.000000 10 H 1.100580 2.946937 2.365085 1.850619 0.000000 11 H 2.659810 2.371697 2.884105 3.716463 2.093444 12 H 3.917223 2.570691 3.675420 4.995824 3.735748 13 H 2.384793 2.155510 1.099699 2.506134 3.019231 14 H 2.408200 2.153043 1.099995 2.641953 2.302910 15 H 3.607840 1.100744 2.159852 4.419252 3.326275 16 H 3.548042 1.099746 2.153658 4.304583 3.812762 11 12 13 14 15 11 H 0.000000 12 H 1.851477 0.000000 13 H 3.785911 4.380269 0.000000 14 H 3.178045 4.332827 1.859977 0.000000 15 H 2.338167 2.555639 3.099777 2.486592 0.000000 16 H 3.063172 2.586061 2.481698 3.103205 1.855296 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 1.262970 -0.687276 -0.278697 2 6 0 1.243888 0.709998 -0.295866 3 1 0 1.861354 -1.213684 -1.039197 4 1 0 1.813221 1.230325 -1.082860 5 6 0 0.395060 -1.400857 0.529172 6 6 0 0.367421 1.426561 0.500809 7 6 0 -1.428666 -0.713574 -0.280802 8 6 0 -1.473861 0.668011 -0.226441 9 1 0 0.238086 2.505949 0.339555 10 1 0 0.084314 1.076821 1.505203 11 1 0 0.090444 -1.016590 1.515147 12 1 0 0.296623 -2.489010 0.411772 13 1 0 -1.350064 1.259433 -1.145262 14 1 0 -2.025059 1.165174 0.585348 15 1 0 -1.974299 -1.317742 0.460078 16 1 0 -1.235489 -1.217852 -1.238836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3724062 3.8696226 2.4613115 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 142.2373975830 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111769040722 A.U. after 14 cycles Convg = 0.2589D-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 0.000965029 -0.000966328 -0.000674317 2 6 0.000000584 -0.001587099 0.000495246 3 1 -0.000096682 -0.000180782 0.000055011 4 1 0.000115788 -0.000082528 -0.000545062 5 6 0.001069808 0.000435369 0.000882410 6 6 -0.001191591 0.000721146 0.001394205 7 6 -0.002019592 -0.000262415 -0.000622561 8 6 0.000589656 0.000896862 -0.001063998 9 1 -0.000022635 0.000165791 -0.000155118 10 1 -0.000421382 0.000471191 -0.000422351 11 1 -0.000177613 0.000125264 -0.000048106 12 1 0.000117724 0.000528384 0.000032715 13 1 -0.000034697 -0.000214931 0.000289897 14 1 0.000307320 0.000111866 0.000141466 15 1 0.000749222 -0.000204962 -0.000027271 16 1 0.000049059 0.000043171 0.000267833 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019592 RMS 0.000648303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002115832 RMS 0.000373224 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 6 7 10 11 15 16 17 18 19 20 23 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 --- -0.11892 0.00161 0.01010 0.01035 0.01383 Eigenvalues --- 0.01612 0.01730 0.02256 0.02717 0.03239 Eigenvalues --- 0.03333 0.03597 0.04064 0.04225 0.04364 Eigenvalues --- 0.04647 0.04748 0.05552 0.05742 0.06959 Eigenvalues --- 0.07311 0.07757 0.08431 0.11085 0.11222 Eigenvalues --- 0.11331 0.13028 0.14015 0.35888 0.36277 Eigenvalues --- 0.38743 0.38851 0.38892 0.38928 0.40776 Eigenvalues --- 0.41465 0.41638 0.42456 0.48700 0.54612 Eigenvalues --- 0.59283 0.83795 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D6 D13 1 0.59517 0.55876 -0.18140 0.17353 -0.16696 D43 D16 D9 R12 A17 1 0.16608 -0.16409 0.14072 -0.11904 -0.10814 RFO step: Lambda0=1.204759388D-05 Lambda=-2.59743204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03600640 RMS(Int)= 0.00068609 Iteration 2 RMS(Cart)= 0.00085881 RMS(Int)= 0.00022593 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00022593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64091 -0.00123 0.00000 0.00009 0.00020 2.64111 R2 2.08173 -0.00009 0.00000 0.00037 0.00037 2.08210 R3 2.61515 -0.00118 0.00000 -0.00494 -0.00493 2.61022 R4 2.08234 -0.00009 0.00000 -0.00025 -0.00025 2.08209 R5 2.61599 -0.00212 0.00000 -0.00747 -0.00737 2.60863 R6 3.98835 -0.00070 0.00000 0.01764 0.01760 4.00595 R7 2.08093 -0.00014 0.00000 -0.00079 -0.00079 2.08014 R8 2.07659 -0.00014 0.00000 0.00007 0.00007 2.07666 R9 4.00631 -0.00068 0.00000 0.00096 0.00092 4.00724 R10 2.07682 -0.00002 0.00000 -0.00022 -0.00022 2.07660 R11 2.07979 -0.00007 0.00000 0.00080 0.00080 2.08060 R12 2.61423 0.00057 0.00000 -0.00088 -0.00099 2.61324 R13 2.08011 -0.00020 0.00000 -0.00121 -0.00121 2.07890 R14 2.07822 0.00016 0.00000 -0.00018 -0.00018 2.07804 R15 2.07813 -0.00003 0.00000 0.00002 0.00002 2.07816 R16 2.07869 0.00002 0.00000 0.00046 0.00046 2.07915 A1 2.06770 0.00016 0.00000 -0.00066 -0.00064 2.06707 A2 2.11082 0.00008 0.00000 0.00438 0.00428 2.11511 A3 2.09126 -0.00023 0.00000 -0.00375 -0.00369 2.08756 A4 2.06444 0.00021 0.00000 0.00372 0.00365 2.06809 A5 2.11661 -0.00004 0.00000 -0.00307 -0.00313 2.11348 A6 2.08716 -0.00013 0.00000 0.00232 0.00228 2.08944 A7 1.72134 0.00049 0.00000 0.00999 0.00954 1.73089 A8 2.11326 -0.00018 0.00000 0.00387 0.00390 2.11716 A9 2.09950 -0.00012 0.00000 -0.00485 -0.00478 2.09472 A10 1.56175 -0.00001 0.00000 -0.01161 -0.01163 1.55012 A11 1.77630 -0.00016 0.00000 -0.00369 -0.00333 1.77296 A12 2.00031 0.00017 0.00000 0.00299 0.00293 2.00324 A13 1.73885 0.00048 0.00000 -0.00814 -0.00858 1.73027 A14 2.09262 -0.00017 0.00000 0.00488 0.00491 2.09752 A15 2.12184 -0.00030 0.00000 -0.00847 -0.00840 2.11344 A16 1.77100 -0.00002 0.00000 0.00267 0.00303 1.77403 A17 1.54674 0.00008 0.00000 0.00694 0.00690 1.55364 A18 1.99955 0.00024 0.00000 0.00298 0.00294 2.00249 A19 1.91598 -0.00064 0.00000 0.00107 0.00004 1.91601 A20 1.56208 0.00045 0.00000 0.01536 0.01577 1.57786 A21 1.60402 0.00042 0.00000 -0.01923 -0.01876 1.58526 A22 2.10077 -0.00015 0.00000 -0.00772 -0.00768 2.09309 A23 2.09199 -0.00014 0.00000 0.00233 0.00236 2.09434 A24 2.00615 0.00024 0.00000 0.00709 0.00713 2.01328 A25 1.92031 -0.00014 0.00000 0.00073 -0.00030 1.92000 A26 1.56721 0.00023 0.00000 0.02261 0.02298 1.59019 A27 1.59113 0.00002 0.00000 -0.02292 -0.02243 1.56870 A28 2.09508 0.00000 0.00000 -0.00128 -0.00126 2.09382 A29 2.09064 0.00008 0.00000 0.00622 0.00618 2.09683 A30 2.01523 -0.00013 0.00000 -0.00559 -0.00548 2.00976 D1 0.02062 -0.00014 0.00000 -0.02911 -0.02911 -0.00849 D2 2.97633 0.00011 0.00000 -0.01060 -0.01077 2.96556 D3 -2.94548 -0.00014 0.00000 -0.02858 -0.02842 -2.97390 D4 0.01023 0.00010 0.00000 -0.01007 -0.01007 0.00016 D5 1.05370 0.00012 0.00000 -0.00533 -0.00570 1.04800 D6 -0.59794 -0.00013 0.00000 0.00149 0.00140 -0.59655 D7 2.95830 0.00021 0.00000 -0.00486 -0.00511 2.95320 D8 -1.91006 0.00008 0.00000 -0.00512 -0.00531 -1.91537 D9 2.72148 -0.00017 0.00000 0.00170 0.00178 2.72327 D10 -0.00546 0.00017 0.00000 -0.00465 -0.00472 -0.01017 D11 -1.03735 -0.00009 0.00000 -0.00926 -0.00890 -1.04625 D12 -2.94469 -0.00033 0.00000 -0.00893 -0.00867 -2.95337 D13 0.60914 0.00024 0.00000 -0.00793 -0.00782 0.60132 D14 1.91598 0.00019 0.00000 0.00962 0.00980 1.92578 D15 0.00864 -0.00005 0.00000 0.00996 0.01002 0.01866 D16 -2.72071 0.00053 0.00000 0.01095 0.01088 -2.70984 D17 -0.97476 0.00030 0.00000 0.06660 0.06663 -0.90813 D18 -3.10898 0.00041 0.00000 0.06830 0.06827 -3.04071 D19 1.16810 0.00015 0.00000 0.06082 0.06092 1.22902 D20 1.14384 0.00015 0.00000 0.06935 0.06931 1.21314 D21 -0.99039 0.00027 0.00000 0.07104 0.07095 -0.91944 D22 -2.99649 0.00001 0.00000 0.06356 0.06360 -2.93290 D23 -3.13124 0.00031 0.00000 0.06947 0.06947 -3.06176 D24 1.01773 0.00042 0.00000 0.07116 0.07111 1.08884 D25 -0.98838 0.00016 0.00000 0.06368 0.06376 -0.92462 D26 0.84108 0.00004 0.00000 0.06663 0.06669 0.90777 D27 -1.29009 -0.00002 0.00000 0.05818 0.05811 -1.23197 D28 2.97785 0.00010 0.00000 0.06343 0.06356 3.04141 D29 2.99461 0.00003 0.00000 0.06989 0.06993 3.06454 D30 0.86345 -0.00004 0.00000 0.06144 0.06135 0.92479 D31 -1.15180 0.00009 0.00000 0.06669 0.06680 -1.08501 D32 -1.28493 0.00029 0.00000 0.07459 0.07464 -1.21029 D33 2.86708 0.00023 0.00000 0.06614 0.06606 2.93315 D34 0.85183 0.00035 0.00000 0.07139 0.07152 0.92335 D35 0.07727 -0.00005 0.00000 -0.07662 -0.07654 0.00072 D36 1.85591 0.00014 0.00000 -0.04836 -0.04844 1.80747 D37 -1.72925 -0.00002 0.00000 -0.05140 -0.05120 -1.78045 D38 1.84936 0.00001 0.00000 -0.06036 -0.06048 1.78888 D39 -2.65518 0.00021 0.00000 -0.03210 -0.03237 -2.68755 D40 0.04284 0.00004 0.00000 -0.03514 -0.03513 0.00771 D41 -1.74327 -0.00007 0.00000 -0.05426 -0.05410 -1.79737 D42 0.03537 0.00012 0.00000 -0.02600 -0.02599 0.00938 D43 2.73340 -0.00004 0.00000 -0.02904 -0.02876 2.70464 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.117924 0.001800 NO RMS Displacement 0.035978 0.001200 NO Predicted change in Energy=-1.376765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.414705 0.272103 0.666738 2 6 0 0.974256 0.353129 0.534256 3 1 0 -0.975989 1.195587 0.881454 4 1 0 1.455874 1.338291 0.641256 5 6 0 -1.056243 -0.948974 0.739578 6 6 0 1.752044 -0.785593 0.471539 7 6 0 -0.121955 -1.718266 2.480005 8 6 0 1.252243 -1.638509 2.347551 9 1 0 2.845967 -0.712158 0.545659 10 1 0 1.383948 -1.699155 -0.020520 11 1 0 -0.686624 -1.823379 0.182379 12 1 0 -2.117803 -0.996434 1.019700 13 1 0 1.810510 -0.853086 2.877472 14 1 0 1.835651 -2.535772 2.092436 15 1 0 -0.632041 -2.682437 2.337111 16 1 0 -0.656876 -0.991097 3.107948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397615 0.000000 3 H 1.101801 2.152611 0.000000 4 H 2.153247 1.101794 2.447859 0.000000 5 C 1.381270 2.420858 2.150746 3.398820 0.000000 6 C 2.419013 1.380426 3.396361 2.151141 2.825776 7 C 2.708359 3.046029 3.431512 3.900395 2.119856 8 C 3.042086 2.707754 3.891857 3.437185 2.896574 9 H 3.408139 2.153664 4.284810 2.479081 3.914196 10 H 2.755600 2.165062 3.842185 3.109534 2.663654 11 H 2.167854 2.760349 3.112329 3.846690 1.100760 12 H 2.152746 3.408490 2.475441 4.285479 1.098923 13 H 3.332413 2.764948 3.993210 3.150962 3.577437 14 H 3.870514 3.393476 4.826472 4.154338 3.565277 15 H 3.400984 3.878806 4.156478 4.837517 2.395194 16 H 2.759317 3.330379 3.136988 3.996790 2.402175 6 7 8 9 10 6 C 0.000000 7 C 2.900980 0.000000 8 C 2.120539 1.382869 0.000000 9 H 1.098888 3.682731 2.577769 0.000000 10 H 1.101005 2.919029 2.372506 1.852626 0.000000 11 H 2.666030 2.368330 2.912277 3.721019 2.084195 12 H 3.914160 2.576227 3.678677 4.994451 3.719965 13 H 2.407590 2.154283 1.099712 2.555266 3.048958 14 H 2.386928 2.156559 1.100241 2.595925 2.317013 15 H 3.572428 1.100106 2.154165 4.380393 3.254148 16 H 3.577119 1.099649 2.154550 4.348913 3.801792 11 12 13 14 15 11 H 0.000000 12 H 1.852895 0.000000 13 H 3.800089 4.347817 0.000000 14 H 3.243100 4.376086 1.856973 0.000000 15 H 2.320309 2.604932 3.099125 2.484125 0.000000 16 H 3.041799 2.548552 2.481967 3.103220 1.858881 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 1.240388 -0.718613 -0.288646 2 6 0 1.264199 0.678799 -0.289713 3 1 0 1.815829 -1.253707 -1.060984 4 1 0 1.863744 1.193681 -1.057432 5 6 0 0.361359 -1.418386 0.514804 6 6 0 0.409304 1.406983 0.513081 7 6 0 -1.467265 -0.668781 -0.252018 8 6 0 -1.443063 0.713875 -0.251789 9 1 0 0.313504 2.493049 0.375830 10 1 0 0.113796 1.040587 1.508391 11 1 0 0.072123 -1.043191 1.508406 12 1 0 0.231852 -2.500735 0.375590 13 1 0 -1.283608 1.260632 -1.192533 14 1 0 -1.973934 1.275558 0.531293 15 1 0 -2.024544 -1.208050 0.528280 16 1 0 -1.318287 -1.221092 -1.191159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771438 3.8614111 2.4579504 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 142.2270105788 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111670675748 A.U. after 14 cycles Convg = 0.4569D-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 -0.000427579 0.000446711 -0.000100148 2 6 -0.000323098 0.001207345 -0.000637884 3 1 0.000054323 0.000088790 -0.000047712 4 1 -0.000082002 -0.000003060 0.000405813 5 6 -0.000344420 -0.000236343 0.000174145 6 6 0.000827137 -0.000948079 -0.000293637 7 6 0.000787297 -0.000193985 0.000220049 8 6 -0.000030279 -0.000352754 0.000549185 9 1 -0.000067314 0.000114322 0.000019220 10 1 0.000227011 -0.000181621 0.000283265 11 1 -0.000145240 0.000020033 -0.000064693 12 1 0.000012395 -0.000015094 -0.000075394 13 1 -0.000020873 0.000211395 -0.000358720 14 1 -0.000225242 -0.000170452 0.000131432 15 1 -0.000227652 0.000131378 -0.000258771 16 1 -0.000014465 -0.000118587 0.000053851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207345 RMS 0.000359147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001456520 RMS 0.000213494 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 6 7 10 11 14 15 16 17 18 19 20 22 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 --- -0.11840 0.00176 0.01041 0.01115 0.01395 Eigenvalues --- 0.01664 0.01883 0.02294 0.02780 0.03234 Eigenvalues --- 0.03351 0.03546 0.04063 0.04279 0.04412 Eigenvalues --- 0.04671 0.04869 0.05578 0.05711 0.06964 Eigenvalues --- 0.07324 0.07850 0.08604 0.11136 0.11184 Eigenvalues --- 0.11331 0.12994 0.14011 0.35890 0.36285 Eigenvalues --- 0.38746 0.38852 0.38892 0.38929 0.40750 Eigenvalues --- 0.41468 0.41668 0.42449 0.48923 0.55024 Eigenvalues --- 0.59380 0.83575 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D6 D13 1 0.59914 0.55344 -0.18193 0.17457 -0.16898 D16 D43 D9 R12 A17 1 -0.16501 0.16217 0.13986 -0.12113 -0.11097 RFO step: Lambda0=1.290444235D-06 Lambda=-3.33724892D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00370141 RMS(Int)= 0.00000993 Iteration 2 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64111 0.00045 0.00000 -0.00024 -0.00024 2.64087 R2 2.08210 0.00004 0.00000 0.00007 0.00007 2.08217 R3 2.61022 0.00053 0.00000 0.00118 0.00118 2.61140 R4 2.08209 0.00000 0.00000 0.00009 0.00009 2.08217 R5 2.60863 0.00146 0.00000 0.00273 0.00273 2.61136 R6 4.00595 0.00041 0.00000 -0.00113 -0.00113 4.00482 R7 2.08014 -0.00003 0.00000 0.00001 0.00001 2.08014 R8 2.07666 -0.00003 0.00000 -0.00008 -0.00008 2.07659 R9 4.00724 0.00027 0.00000 -0.00252 -0.00253 4.00471 R10 2.07660 -0.00006 0.00000 -0.00001 -0.00001 2.07659 R11 2.08060 -0.00005 0.00000 -0.00045 -0.00045 2.08015 R12 2.61324 -0.00017 0.00000 0.00012 0.00012 2.61336 R13 2.07890 0.00002 0.00000 0.00020 0.00020 2.07910 R14 2.07804 -0.00004 0.00000 -0.00003 -0.00003 2.07801 R15 2.07816 -0.00003 0.00000 -0.00014 -0.00014 2.07801 R16 2.07915 -0.00001 0.00000 -0.00004 -0.00004 2.07911 A1 2.06707 -0.00009 0.00000 -0.00072 -0.00071 2.06636 A2 2.11511 -0.00006 0.00000 -0.00006 -0.00007 2.11504 A3 2.08756 0.00014 0.00000 0.00066 0.00066 2.08822 A4 2.06809 -0.00010 0.00000 -0.00171 -0.00172 2.06637 A5 2.11348 -0.00003 0.00000 0.00158 0.00157 2.11505 A6 2.08944 0.00009 0.00000 -0.00123 -0.00124 2.08820 A7 1.73089 0.00007 0.00000 0.00293 0.00292 1.73381 A8 2.11716 0.00006 0.00000 -0.00102 -0.00103 2.11614 A9 2.09472 -0.00006 0.00000 -0.00034 -0.00034 2.09439 A10 1.55012 -0.00008 0.00000 0.00092 0.00092 1.55104 A11 1.77296 0.00013 0.00000 0.00095 0.00095 1.77392 A12 2.00324 -0.00004 0.00000 -0.00059 -0.00059 2.00265 A13 1.73027 0.00004 0.00000 0.00356 0.00356 1.73383 A14 2.09752 -0.00002 0.00000 -0.00316 -0.00316 2.09436 A15 2.11344 0.00012 0.00000 0.00266 0.00266 2.11610 A16 1.77403 0.00004 0.00000 -0.00005 -0.00004 1.77399 A17 1.55364 -0.00022 0.00000 -0.00260 -0.00261 1.55103 A18 2.00249 -0.00004 0.00000 0.00020 0.00020 2.00269 A19 1.91601 0.00033 0.00000 0.00287 0.00286 1.91887 A20 1.57786 -0.00021 0.00000 -0.00398 -0.00398 1.57387 A21 1.58526 -0.00021 0.00000 0.00048 0.00048 1.58574 A22 2.09309 0.00010 0.00000 0.00113 0.00113 2.09422 A23 2.09434 -0.00002 0.00000 0.00024 0.00023 2.09457 A24 2.01328 -0.00006 0.00000 -0.00129 -0.00129 2.01199 A25 1.92000 -0.00001 0.00000 -0.00120 -0.00120 1.91880 A26 1.59019 -0.00011 0.00000 -0.00434 -0.00434 1.58585 A27 1.56870 0.00006 0.00000 0.00519 0.00519 1.57389 A28 2.09382 -0.00002 0.00000 0.00072 0.00071 2.09453 A29 2.09683 -0.00004 0.00000 -0.00261 -0.00261 2.09421 A30 2.00976 0.00009 0.00000 0.00226 0.00227 2.01202 D1 -0.00849 0.00008 0.00000 0.00845 0.00846 -0.00004 D2 2.96556 -0.00017 0.00000 -0.00090 -0.00090 2.96466 D3 -2.97390 0.00017 0.00000 0.00918 0.00918 -2.96472 D4 0.00016 -0.00008 0.00000 -0.00018 -0.00018 -0.00002 D5 1.04800 -0.00025 0.00000 -0.00495 -0.00495 1.04305 D6 -0.59655 -0.00020 0.00000 -0.00765 -0.00765 -0.60420 D7 2.95320 -0.00007 0.00000 -0.00196 -0.00196 2.95123 D8 -1.91537 -0.00013 0.00000 -0.00408 -0.00408 -1.91945 D9 2.72327 -0.00009 0.00000 -0.00678 -0.00678 2.71649 D10 -0.01017 0.00004 0.00000 -0.00109 -0.00109 -0.01127 D11 -1.04625 0.00020 0.00000 0.00314 0.00314 -1.04311 D12 -2.95337 0.00014 0.00000 0.00198 0.00199 -2.95138 D13 0.60132 -0.00001 0.00000 0.00280 0.00280 0.60412 D14 1.92578 -0.00007 0.00000 -0.00637 -0.00637 1.91941 D15 0.01866 -0.00014 0.00000 -0.00753 -0.00752 0.01114 D16 -2.70984 -0.00028 0.00000 -0.00671 -0.00671 -2.71654 D17 -0.90813 0.00001 0.00000 0.00346 0.00346 -0.90467 D18 -3.04071 -0.00009 0.00000 0.00327 0.00327 -3.03744 D19 1.22902 -0.00002 0.00000 0.00463 0.00463 1.23365 D20 1.21314 0.00006 0.00000 0.00280 0.00280 1.21595 D21 -0.91944 -0.00004 0.00000 0.00261 0.00262 -0.91682 D22 -2.93290 0.00003 0.00000 0.00398 0.00398 -2.92892 D23 -3.06176 0.00001 0.00000 0.00247 0.00247 -3.05929 D24 1.08884 -0.00009 0.00000 0.00228 0.00228 1.09112 D25 -0.92462 -0.00002 0.00000 0.00364 0.00364 -0.92097 D26 0.90777 -0.00010 0.00000 -0.00292 -0.00292 0.90485 D27 -1.23197 -0.00003 0.00000 -0.00147 -0.00148 -1.23345 D28 3.04141 -0.00013 0.00000 -0.00381 -0.00381 3.03760 D29 3.06454 -0.00010 0.00000 -0.00507 -0.00506 3.05948 D30 0.92479 -0.00003 0.00000 -0.00362 -0.00362 0.92117 D31 -1.08501 -0.00013 0.00000 -0.00596 -0.00595 -1.09096 D32 -1.21029 -0.00019 0.00000 -0.00544 -0.00544 -1.21573 D33 2.93315 -0.00012 0.00000 -0.00399 -0.00400 2.92915 D34 0.92335 -0.00021 0.00000 -0.00633 -0.00633 0.91702 D35 0.00072 -0.00010 0.00000 -0.00083 -0.00082 -0.00010 D36 1.80747 -0.00025 0.00000 -0.00675 -0.00675 1.80072 D37 -1.78045 -0.00015 0.00000 -0.00525 -0.00525 -1.78570 D38 1.78888 -0.00009 0.00000 -0.00335 -0.00335 1.78554 D39 -2.68755 -0.00024 0.00000 -0.00928 -0.00928 -2.69683 D40 0.00771 -0.00014 0.00000 -0.00778 -0.00778 -0.00007 D41 -1.79737 -0.00005 0.00000 -0.00349 -0.00349 -1.80086 D42 0.00938 -0.00020 0.00000 -0.00941 -0.00941 -0.00003 D43 2.70464 -0.00010 0.00000 -0.00791 -0.00791 2.69673 Item Value Threshold Converged? Maximum Force 0.001457 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.011200 0.001800 NO RMS Displacement 0.003699 0.001200 NO Predicted change in Energy=-1.606275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416017 0.273219 0.663976 2 6 0 0.972836 0.353199 0.531076 3 1 0 -0.976245 1.198119 0.875527 4 1 0 1.454045 1.338072 0.642935 5 6 0 -1.058176 -0.947915 0.742032 6 6 0 1.752838 -0.786011 0.473067 7 6 0 -0.120212 -1.719365 2.478794 8 6 0 1.254174 -1.640118 2.347329 9 1 0 2.846293 -0.707641 0.548976 10 1 0 1.389457 -1.702438 -0.016629 11 1 0 -0.692132 -1.822321 0.182472 12 1 0 -2.119216 -0.993670 1.024243 13 1 0 1.812457 -0.852343 2.873571 14 1 0 1.835346 -2.539816 2.095810 15 1 0 -0.632127 -2.682066 2.331773 16 1 0 -0.655064 -0.994660 3.109610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397487 0.000000 3 H 1.101839 2.152081 0.000000 4 H 2.152088 1.101839 2.445402 0.000000 5 C 1.381894 2.421242 2.151743 3.398060 0.000000 6 C 2.421228 1.381871 3.398035 2.151712 2.828490 7 C 2.711357 3.046946 3.437291 3.898280 2.119258 8 C 3.046977 2.711317 3.898276 3.437226 2.898807 9 H 3.408515 2.153032 4.283731 2.476313 3.916616 10 H 2.761554 2.167763 3.847820 3.111896 2.671288 11 H 2.167804 2.761617 3.111929 3.847881 1.100764 12 H 2.153065 3.408527 2.476376 4.283761 1.098882 13 H 3.333961 2.765065 3.996678 3.146763 3.576749 14 H 3.877105 3.400272 4.833869 4.158636 3.569220 15 H 3.400288 3.877015 4.158714 4.833818 2.390831 16 H 2.765102 3.334010 3.146834 3.996807 2.402106 6 7 8 9 10 6 C 0.000000 7 C 2.898690 0.000000 8 C 2.119203 1.382931 0.000000 9 H 1.098885 3.680752 2.576515 0.000000 10 H 1.100766 2.916595 2.368646 1.852539 0.000000 11 H 2.671378 2.368710 2.916832 3.727907 2.094523 12 H 3.916595 2.576503 3.680789 4.996396 3.727808 13 H 2.402161 2.154713 1.099637 2.548235 3.042179 14 H 2.390801 2.155000 1.100218 2.602225 2.315689 15 H 3.569015 1.100212 2.155001 4.379055 3.249841 16 H 3.576715 1.099634 2.154734 4.347267 3.801893 11 12 13 14 15 11 H 0.000000 12 H 1.852514 0.000000 13 H 3.802084 4.347188 0.000000 14 H 3.250201 4.379199 1.858225 0.000000 15 H 2.315654 2.602258 3.101197 2.482809 0.000000 16 H 3.042127 2.548038 2.482868 3.101200 1.858197 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 1.255266 -0.698477 -0.286663 2 6 0 1.254953 0.699010 -0.286621 3 1 0 1.843412 -1.222273 -1.057230 4 1 0 1.842887 1.223129 -1.057128 5 6 0 0.384006 -1.414199 0.512260 6 6 0 0.383375 1.414291 0.512312 7 6 0 -1.455861 -0.691736 -0.252061 8 6 0 -1.456133 0.691196 -0.252124 9 1 0 0.271740 2.498236 0.370362 10 1 0 0.089070 1.047181 1.507451 11 1 0 0.089592 -1.047342 1.507458 12 1 0 0.272726 -2.498160 0.370181 13 1 0 -1.300948 1.241133 -1.191638 14 1 0 -2.001080 1.241059 0.529645 15 1 0 -2.000532 -1.241749 0.529786 16 1 0 -1.300496 -1.241734 -1.191506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764396 3.8583030 2.4541256 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 142.1994516087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654647288 A.U. after 12 cycles Convg = 0.4496D-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 0.000009812 -0.000025002 0.000000346 2 6 -0.000022954 -0.000001841 0.000000812 3 1 -0.000000960 -0.000001895 -0.000000159 4 1 -0.000000958 0.000000584 -0.000000087 5 6 0.000022117 0.000022356 0.000010413 6 6 -0.000005941 -0.000001131 0.000008018 7 6 0.000000564 0.000006980 -0.000009984 8 6 -0.000007624 0.000006910 -0.000008332 9 1 -0.000000178 -0.000003104 0.000002092 10 1 0.000005633 -0.000000881 -0.000005864 11 1 -0.000001671 0.000001007 -0.000003815 12 1 -0.000001453 0.000001683 -0.000000801 13 1 0.000001041 -0.000002023 0.000000372 14 1 0.000001654 0.000000293 0.000002221 15 1 -0.000001250 -0.000004844 0.000001789 16 1 0.000002170 0.000000907 0.000002979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025002 RMS 0.000007828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029538 RMS 0.000004568 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 6 7 10 11 14 15 16 17 18 19 20 22 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11670 0.00179 0.01064 0.01198 0.01371 Eigenvalues --- 0.01651 0.01849 0.02318 0.02826 0.03244 Eigenvalues --- 0.03357 0.03537 0.04061 0.04286 0.04417 Eigenvalues --- 0.04683 0.04911 0.05610 0.05672 0.06965 Eigenvalues --- 0.07332 0.07937 0.08576 0.11123 0.11196 Eigenvalues --- 0.11324 0.13119 0.14030 0.35892 0.36288 Eigenvalues --- 0.38748 0.38852 0.38893 0.38929 0.40749 Eigenvalues --- 0.41486 0.41673 0.42449 0.49054 0.55167 Eigenvalues --- 0.59588 0.83542 Eigenvectors required to have negative eigenvalues: R9 R6 D39 D6 D13 1 -0.59742 -0.55440 0.18089 -0.17935 0.16565 D43 D16 D9 R12 A17 1 -0.16291 0.16121 -0.13538 0.12524 0.11240 RFO step: Lambda0=1.018711941D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64087 -0.00002 0.00000 -0.00001 -0.00001 2.64085 R2 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 R3 2.61140 -0.00003 0.00000 -0.00007 -0.00007 2.61133 R4 2.08217 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61136 0.00000 0.00000 -0.00002 -0.00002 2.61134 R6 4.00482 -0.00001 0.00000 0.00002 0.00002 4.00483 R7 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R8 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R9 4.00471 -0.00001 0.00000 0.00011 0.00011 4.00483 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R11 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R12 2.61336 -0.00001 0.00000 -0.00003 -0.00003 2.61333 R13 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R14 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R15 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A2 2.11504 0.00001 0.00000 0.00003 0.00003 2.11506 A3 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A4 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 A5 2.11505 0.00000 0.00000 0.00001 0.00001 2.11506 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 1.73381 0.00000 0.00000 -0.00001 -0.00001 1.73380 A8 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A9 2.09439 0.00000 0.00000 0.00000 0.00000 2.09439 A10 1.55104 0.00000 0.00000 0.00002 0.00002 1.55106 A11 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A12 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00264 A13 1.73383 0.00000 0.00000 -0.00003 -0.00003 1.73380 A14 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A15 2.11610 0.00000 0.00000 0.00005 0.00005 2.11616 A16 1.77399 0.00000 0.00000 -0.00007 -0.00007 1.77391 A17 1.55103 0.00001 0.00000 0.00006 0.00006 1.55108 A18 2.00269 0.00000 0.00000 -0.00006 -0.00006 2.00263 A19 1.91887 0.00000 0.00000 -0.00004 -0.00004 1.91884 A20 1.57387 0.00000 0.00000 0.00000 0.00000 1.57388 A21 1.58574 0.00000 0.00000 0.00003 0.00003 1.58578 A22 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A23 2.09457 0.00000 0.00000 -0.00003 -0.00003 2.09455 A24 2.01199 0.00000 0.00000 0.00001 0.00001 2.01200 A25 1.91880 0.00000 0.00000 0.00004 0.00004 1.91885 A26 1.58585 0.00000 0.00000 -0.00007 -0.00007 1.58578 A27 1.57389 0.00000 0.00000 -0.00001 -0.00001 1.57388 A28 2.09453 0.00000 0.00000 0.00002 0.00002 2.09455 A29 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A30 2.01202 0.00000 0.00000 -0.00004 -0.00004 2.01199 D1 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D2 2.96466 0.00000 0.00000 -0.00001 -0.00001 2.96465 D3 -2.96472 0.00000 0.00000 0.00005 0.00005 -2.96467 D4 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D5 1.04305 0.00000 0.00000 0.00004 0.00004 1.04309 D6 -0.60420 0.00000 0.00000 0.00002 0.00002 -0.60418 D7 2.95123 0.00000 0.00000 0.00003 0.00003 2.95126 D8 -1.91945 0.00000 0.00000 0.00006 0.00006 -1.91939 D9 2.71649 0.00000 0.00000 0.00004 0.00004 2.71653 D10 -0.01127 0.00000 0.00000 0.00005 0.00005 -0.01122 D11 -1.04311 0.00000 0.00000 0.00004 0.00004 -1.04308 D12 -2.95138 0.00000 0.00000 0.00014 0.00014 -2.95124 D13 0.60412 0.00000 0.00000 0.00010 0.00010 0.60422 D14 1.91941 0.00000 0.00000 0.00000 0.00000 1.91940 D15 0.01114 0.00000 0.00000 0.00010 0.00010 0.01124 D16 -2.71654 0.00000 0.00000 0.00006 0.00006 -2.71649 D17 -0.90467 0.00000 0.00000 -0.00008 -0.00008 -0.90475 D18 -3.03744 0.00000 0.00000 -0.00009 -0.00009 -3.03753 D19 1.23365 0.00000 0.00000 -0.00010 -0.00010 1.23355 D20 1.21595 0.00000 0.00000 -0.00007 -0.00007 1.21588 D21 -0.91682 0.00000 0.00000 -0.00008 -0.00008 -0.91690 D22 -2.92892 0.00000 0.00000 -0.00009 -0.00009 -2.92901 D23 -3.05929 0.00000 0.00000 -0.00007 -0.00007 -3.05937 D24 1.09112 0.00000 0.00000 -0.00009 -0.00009 1.09103 D25 -0.92097 0.00000 0.00000 -0.00010 -0.00010 -0.92107 D26 0.90485 0.00000 0.00000 -0.00011 -0.00011 0.90474 D27 -1.23345 0.00000 0.00000 -0.00010 -0.00010 -1.23356 D28 3.03760 0.00000 0.00000 -0.00007 -0.00007 3.03754 D29 3.05948 0.00000 0.00000 -0.00012 -0.00012 3.05936 D30 0.92117 0.00000 0.00000 -0.00011 -0.00011 0.92106 D31 -1.09096 0.00000 0.00000 -0.00008 -0.00008 -1.09103 D32 -1.21573 0.00000 0.00000 -0.00017 -0.00017 -1.21590 D33 2.92915 0.00000 0.00000 -0.00017 -0.00017 2.92899 D34 0.91702 0.00000 0.00000 -0.00013 -0.00013 0.91690 D35 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D36 1.80072 0.00000 0.00000 0.00004 0.00004 1.80077 D37 -1.78570 0.00000 0.00000 0.00006 0.00006 -1.78564 D38 1.78554 0.00000 0.00000 0.00009 0.00009 1.78562 D39 -2.69683 0.00000 0.00000 0.00003 0.00003 -2.69679 D40 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00001 D41 -1.80086 0.00000 0.00000 0.00010 0.00010 -1.80076 D42 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D43 2.69673 0.00000 0.00000 0.00006 0.00006 2.69678 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.616337D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,7) 2.1193 -DE/DX = 0.0 ! ! R7 R(5,11) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,12) 1.0989 -DE/DX = 0.0 ! ! R9 R(6,8) 2.1192 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(6,10) 1.1008 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3829 -DE/DX = 0.0 ! ! R13 R(7,15) 1.1002 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0996 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0996 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3935 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1827 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.6463 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3942 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.1832 -DE/DX = 0.0 ! ! A6 A(4,2,6) 119.6453 -DE/DX = 0.0 ! ! A7 A(1,5,7) 99.3399 -DE/DX = 0.0 ! ! A8 A(1,5,11) 121.2458 -DE/DX = 0.0 ! ! A9 A(1,5,12) 119.9995 -DE/DX = 0.0 ! ! A10 A(7,5,11) 88.8683 -DE/DX = 0.0 ! ! A11 A(7,5,12) 101.638 -DE/DX = 0.0 ! ! A12 A(11,5,12) 114.7436 -DE/DX = 0.0 ! ! A13 A(2,6,8) 99.3411 -DE/DX = 0.0 ! ! A14 A(2,6,9) 119.998 -DE/DX = 0.0 ! ! A15 A(2,6,10) 121.2437 -DE/DX = 0.0 ! ! A16 A(8,6,9) 101.6419 -DE/DX = 0.0 ! ! A17 A(8,6,10) 88.8674 -DE/DX = 0.0 ! ! A18 A(9,6,10) 114.7456 -DE/DX = 0.0 ! ! A19 A(5,7,8) 109.9434 -DE/DX = 0.0 ! ! A20 A(5,7,15) 90.1763 -DE/DX = 0.0 ! ! A21 A(5,7,16) 90.8564 -DE/DX = 0.0 ! ! A22 A(8,7,15) 119.9902 -DE/DX = 0.0 ! ! A23 A(8,7,16) 120.0102 -DE/DX = 0.0 ! ! A24 A(15,7,16) 115.2784 -DE/DX = 0.0 ! ! A25 A(6,8,7) 109.9393 -DE/DX = 0.0 ! ! A26 A(6,8,13) 90.8625 -DE/DX = 0.0 ! ! A27 A(6,8,14) 90.1773 -DE/DX = 0.0 ! ! A28 A(7,8,13) 120.0079 -DE/DX = 0.0 ! ! A29 A(7,8,14) 119.9895 -DE/DX = 0.0 ! ! A30 A(13,8,14) 115.2804 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0021 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 169.8627 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -169.8659 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 59.7624 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -34.6179 -DE/DX = 0.0 ! ! D7 D(2,1,5,12) 169.0931 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -109.9764 -DE/DX = 0.0 ! ! D9 D(3,1,5,11) 155.6433 -DE/DX = 0.0 ! ! D10 D(3,1,5,12) -0.6457 -DE/DX = 0.0 ! ! D11 D(1,2,6,8) -59.7659 -DE/DX = 0.0 ! ! D12 D(1,2,6,9) -169.1016 -DE/DX = 0.0 ! ! D13 D(1,2,6,10) 34.6135 -DE/DX = 0.0 ! ! D14 D(4,2,6,8) 109.974 -DE/DX = 0.0 ! ! D15 D(4,2,6,9) 0.6384 -DE/DX = 0.0 ! ! D16 D(4,2,6,10) -155.6466 -DE/DX = 0.0 ! ! D17 D(1,5,7,8) -51.8337 -DE/DX = 0.0 ! ! D18 D(1,5,7,15) -174.0325 -DE/DX = 0.0 ! ! D19 D(1,5,7,16) 70.683 -DE/DX = 0.0 ! ! D20 D(11,5,7,8) 69.6686 -DE/DX = 0.0 ! ! D21 D(11,5,7,15) -52.5302 -DE/DX = 0.0 ! ! D22 D(11,5,7,16) -167.8147 -DE/DX = 0.0 ! ! D23 D(12,5,7,8) -175.2845 -DE/DX = 0.0 ! ! D24 D(12,5,7,15) 62.5167 -DE/DX = 0.0 ! ! D25 D(12,5,7,16) -52.7678 -DE/DX = 0.0 ! ! D26 D(2,6,8,7) 51.8441 -DE/DX = 0.0 ! ! D27 D(2,6,8,13) -70.6717 -DE/DX = 0.0 ! ! D28 D(2,6,8,14) 174.0418 -DE/DX = 0.0 ! ! D29 D(9,6,8,7) 175.2951 -DE/DX = 0.0 ! ! D30 D(9,6,8,13) 52.7792 -DE/DX = 0.0 ! ! D31 D(9,6,8,14) -62.5073 -DE/DX = 0.0 ! ! D32 D(10,6,8,7) -69.656 -DE/DX = 0.0 ! ! D33 D(10,6,8,13) 167.8282 -DE/DX = 0.0 ! ! D34 D(10,6,8,14) 52.5417 -DE/DX = 0.0 ! ! D35 D(5,7,8,6) -0.0057 -DE/DX = 0.0 ! ! D36 D(5,7,8,13) 103.1739 -DE/DX = 0.0 ! ! D37 D(5,7,8,14) -102.3132 -DE/DX = 0.0 ! ! D38 D(15,7,8,6) 102.3037 -DE/DX = 0.0 ! ! D39 D(15,7,8,13) -154.5168 -DE/DX = 0.0 ! ! D40 D(15,7,8,14) -0.0038 -DE/DX = 0.0 ! ! D41 D(16,7,8,6) -103.1815 -DE/DX = 0.0 ! ! D42 D(16,7,8,13) -0.0019 -DE/DX = 0.0 ! ! D43 D(16,7,8,14) 154.511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416017 0.273219 0.663976 2 6 0 0.972836 0.353199 0.531076 3 1 0 -0.976245 1.198119 0.875527 4 1 0 1.454045 1.338072 0.642935 5 6 0 -1.058176 -0.947915 0.742032 6 6 0 1.752838 -0.786011 0.473067 7 6 0 -0.120212 -1.719365 2.478794 8 6 0 1.254174 -1.640118 2.347329 9 1 0 2.846293 -0.707641 0.548976 10 1 0 1.389457 -1.702438 -0.016629 11 1 0 -0.692132 -1.822321 0.182472 12 1 0 -2.119216 -0.993670 1.024243 13 1 0 1.812457 -0.852343 2.873571 14 1 0 1.835346 -2.539816 2.095810 15 1 0 -0.632127 -2.682066 2.331773 16 1 0 -0.655064 -0.994660 3.109610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397487 0.000000 3 H 1.101839 2.152081 0.000000 4 H 2.152088 1.101839 2.445402 0.000000 5 C 1.381894 2.421242 2.151743 3.398060 0.000000 6 C 2.421228 1.381871 3.398035 2.151712 2.828490 7 C 2.711357 3.046946 3.437291 3.898280 2.119258 8 C 3.046977 2.711317 3.898276 3.437226 2.898807 9 H 3.408515 2.153032 4.283731 2.476313 3.916616 10 H 2.761554 2.167763 3.847820 3.111896 2.671288 11 H 2.167804 2.761617 3.111929 3.847881 1.100764 12 H 2.153065 3.408527 2.476376 4.283761 1.098882 13 H 3.333961 2.765065 3.996678 3.146763 3.576749 14 H 3.877105 3.400272 4.833869 4.158636 3.569220 15 H 3.400288 3.877015 4.158714 4.833818 2.390831 16 H 2.765102 3.334010 3.146834 3.996807 2.402106 6 7 8 9 10 6 C 0.000000 7 C 2.898690 0.000000 8 C 2.119203 1.382931 0.000000 9 H 1.098885 3.680752 2.576515 0.000000 10 H 1.100766 2.916595 2.368646 1.852539 0.000000 11 H 2.671378 2.368710 2.916832 3.727907 2.094523 12 H 3.916595 2.576503 3.680789 4.996396 3.727808 13 H 2.402161 2.154713 1.099637 2.548235 3.042179 14 H 2.390801 2.155000 1.100218 2.602225 2.315689 15 H 3.569015 1.100212 2.155001 4.379055 3.249841 16 H 3.576715 1.099634 2.154734 4.347267 3.801893 11 12 13 14 15 11 H 0.000000 12 H 1.852514 0.000000 13 H 3.802084 4.347188 0.000000 14 H 3.250201 4.379199 1.858225 0.000000 15 H 2.315654 2.602258 3.101197 2.482809 0.000000 16 H 3.042127 2.548038 2.482868 3.101200 1.858197 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 1.255266 -0.698477 -0.286663 2 6 0 1.254953 0.699010 -0.286621 3 1 0 1.843412 -1.222273 -1.057230 4 1 0 1.842887 1.223129 -1.057128 5 6 0 0.384006 -1.414199 0.512260 6 6 0 0.383375 1.414291 0.512312 7 6 0 -1.455861 -0.691736 -0.252061 8 6 0 -1.456133 0.691196 -0.252124 9 1 0 0.271740 2.498236 0.370362 10 1 0 0.089070 1.047181 1.507451 11 1 0 0.089592 -1.047342 1.507458 12 1 0 0.272726 -2.498160 0.370181 13 1 0 -1.300948 1.241133 -1.191638 14 1 0 -2.001080 1.241059 0.529645 15 1 0 -2.000532 -1.241749 0.529786 16 1 0 -1.300496 -1.241734 -1.191506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764396 3.8583030 2.4541256 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17079 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165129 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878536 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169143 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169138 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212145 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890073 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890071 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897615 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891995 0.000000 0.000000 0.000000 14 H 0.000000 0.895377 0.000000 0.000000 15 H 0.000000 0.000000 0.895383 0.000000 16 H 0.000000 0.000000 0.000000 0.891994 Mulliken atomic charges: 1 1 C -0.165123 2 C -0.165129 3 H 0.121464 4 H 0.121462 5 C -0.169143 6 C -0.169138 7 C -0.212145 8 C -0.212126 9 H 0.102387 10 H 0.109927 11 H 0.109929 12 H 0.102385 13 H 0.108005 14 H 0.104623 15 H 0.104617 16 H 0.108006 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043659 2 C -0.043667 5 C 0.043171 6 C 0.043175 7 C 0.000477 8 C 0.000502 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0001 Z= 0.1266 Tot= 0.5605 N-N= 1.421994516087D+02 E-N=-2.403666649588D+02 KE=-2.140084775721D+01 1|1|UNPC-CHWS-267|FTS|RAM1|ZDO|C6H10|CMA209|05-Feb-2013|0||# opt=(calc fc,ts,noeigen,maxcycle=1000) freq am1 geom=connectivity||cyclohexene_t s||0,1|C,-0.4160166291,0.2732192436,0.6639761285|C,0.9728356876,0.3531 991646,0.5310756685|H,-0.9762448122,1.1981194105,0.8755274574|H,1.4540 446114,1.338072488,0.642934732|C,-1.0581762561,-0.9479152257,0.7420322 55|C,1.7528377096,-0.7860113276,0.4730671969|C,-0.120212006,-1.7193646 799,2.4787941035|C,1.2541736695,-1.6401175605,2.3473287592|H,2.8462929 17,-0.7076412205,0.5489757367|H,1.389457078,-1.7024377038,-0.016629235 9|H,-0.6921323764,-1.822320896,0.182472192|H,-2.1192160183,-0.99366969 36,1.0242431106|H,1.8124574915,-0.8523430522,2.873571481|H,1.835345942 ,-2.5398155722,2.0958099224|H,-0.6321273571,-2.6820655406,2.3317730024 |H,-0.6550644614,-0.9946595341,3.1096104998||Version=EM64W-G09RevC.01| State=1-A|HF=0.1116546|RMSD=4.496e-009|RMSF=7.828e-006|Dipole=0.021448 4,-0.1901517,0.109597|PG=C01 [X(C6H10)]||@ WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 15:43:48 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,6=1000,10=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=1,6=1000,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Week 2\cyclohexene_ts.chk -------------- cyclohexene_ts -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4160166291,0.2732192436,0.6639761285 C,0,0.9728356876,0.3531991646,0.5310756685 H,0,-0.9762448122,1.1981194105,0.8755274574 H,0,1.4540446114,1.338072488,0.642934732 C,0,-1.0581762561,-0.9479152257,0.742032255 C,0,1.7528377096,-0.7860113276,0.4730671969 C,0,-0.120212006,-1.7193646799,2.4787941035 C,0,1.2541736695,-1.6401175605,2.3473287592 H,0,2.846292917,-0.7076412205,0.5489757367 H,0,1.389457078,-1.7024377038,-0.0166292359 H,0,-0.6921323764,-1.822320896,0.182472192 H,0,-2.1192160183,-0.9936696936,1.0242431106 H,0,1.8124574915,-0.8523430522,2.873571481 H,0,1.835345942,-2.5398155722,2.0958099224 H,0,-0.6321273571,-2.6820655406,2.3317730024 H,0,-0.6550644614,-0.9946595341,3.1096104998 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1018 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,7) 2.1193 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(6,8) 2.1192 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(6,10) 1.1008 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(7,15) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(7,16) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3935 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1827 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.6463 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3942 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.1832 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 119.6453 calculate D2E/DX2 analytically ! ! A7 A(1,5,7) 99.3399 calculate D2E/DX2 analytically ! ! A8 A(1,5,11) 121.2458 calculate D2E/DX2 analytically ! ! A9 A(1,5,12) 119.9995 calculate D2E/DX2 analytically ! ! A10 A(7,5,11) 88.8683 calculate D2E/DX2 analytically ! ! A11 A(7,5,12) 101.638 calculate D2E/DX2 analytically ! ! A12 A(11,5,12) 114.7436 calculate D2E/DX2 analytically ! ! A13 A(2,6,8) 99.3411 calculate D2E/DX2 analytically ! ! A14 A(2,6,9) 119.998 calculate D2E/DX2 analytically ! ! A15 A(2,6,10) 121.2437 calculate D2E/DX2 analytically ! ! A16 A(8,6,9) 101.6419 calculate D2E/DX2 analytically ! ! A17 A(8,6,10) 88.8674 calculate D2E/DX2 analytically ! ! A18 A(9,6,10) 114.7456 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 109.9434 calculate D2E/DX2 analytically ! ! A20 A(5,7,15) 90.1763 calculate D2E/DX2 analytically ! ! A21 A(5,7,16) 90.8564 calculate D2E/DX2 analytically ! ! A22 A(8,7,15) 119.9902 calculate D2E/DX2 analytically ! ! A23 A(8,7,16) 120.0102 calculate D2E/DX2 analytically ! ! A24 A(15,7,16) 115.2784 calculate D2E/DX2 analytically ! ! A25 A(6,8,7) 109.9393 calculate D2E/DX2 analytically ! ! A26 A(6,8,13) 90.8625 calculate D2E/DX2 analytically ! ! A27 A(6,8,14) 90.1773 calculate D2E/DX2 analytically ! ! A28 A(7,8,13) 120.0079 calculate D2E/DX2 analytically ! ! A29 A(7,8,14) 119.9895 calculate D2E/DX2 analytically ! ! A30 A(13,8,14) 115.2804 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0021 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 169.8627 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) -169.8659 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,7) 59.7624 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,11) -34.6179 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,12) 169.0931 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -109.9764 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,11) 155.6433 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,12) -0.6457 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,8) -59.7659 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,9) -169.1016 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,10) 34.6135 calculate D2E/DX2 analytically ! ! D14 D(4,2,6,8) 109.974 calculate D2E/DX2 analytically ! ! D15 D(4,2,6,9) 0.6384 calculate D2E/DX2 analytically ! ! D16 D(4,2,6,10) -155.6466 calculate D2E/DX2 analytically ! ! D17 D(1,5,7,8) -51.8337 calculate D2E/DX2 analytically ! ! D18 D(1,5,7,15) -174.0325 calculate D2E/DX2 analytically ! ! D19 D(1,5,7,16) 70.683 calculate D2E/DX2 analytically ! ! D20 D(11,5,7,8) 69.6686 calculate D2E/DX2 analytically ! ! D21 D(11,5,7,15) -52.5302 calculate D2E/DX2 analytically ! ! D22 D(11,5,7,16) -167.8147 calculate D2E/DX2 analytically ! ! D23 D(12,5,7,8) -175.2845 calculate D2E/DX2 analytically ! ! D24 D(12,5,7,15) 62.5167 calculate D2E/DX2 analytically ! ! D25 D(12,5,7,16) -52.7678 calculate D2E/DX2 analytically ! ! D26 D(2,6,8,7) 51.8441 calculate D2E/DX2 analytically ! ! D27 D(2,6,8,13) -70.6717 calculate D2E/DX2 analytically ! ! D28 D(2,6,8,14) 174.0418 calculate D2E/DX2 analytically ! ! D29 D(9,6,8,7) 175.2951 calculate D2E/DX2 analytically ! ! D30 D(9,6,8,13) 52.7792 calculate D2E/DX2 analytically ! ! D31 D(9,6,8,14) -62.5073 calculate D2E/DX2 analytically ! ! D32 D(10,6,8,7) -69.656 calculate D2E/DX2 analytically ! ! D33 D(10,6,8,13) 167.8282 calculate D2E/DX2 analytically ! ! D34 D(10,6,8,14) 52.5417 calculate D2E/DX2 analytically ! ! D35 D(5,7,8,6) -0.0057 calculate D2E/DX2 analytically ! ! D36 D(5,7,8,13) 103.1739 calculate D2E/DX2 analytically ! ! D37 D(5,7,8,14) -102.3132 calculate D2E/DX2 analytically ! ! D38 D(15,7,8,6) 102.3037 calculate D2E/DX2 analytically ! ! D39 D(15,7,8,13) -154.5168 calculate D2E/DX2 analytically ! ! D40 D(15,7,8,14) -0.0038 calculate D2E/DX2 analytically ! ! D41 D(16,7,8,6) -103.1815 calculate D2E/DX2 analytically ! ! D42 D(16,7,8,13) -0.0019 calculate D2E/DX2 analytically ! ! D43 D(16,7,8,14) 154.511 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 -0.416017 0.273219 0.663976 2 6 0 0.972836 0.353199 0.531076 3 1 0 -0.976245 1.198119 0.875527 4 1 0 1.454045 1.338072 0.642935 5 6 0 -1.058176 -0.947915 0.742032 6 6 0 1.752838 -0.786011 0.473067 7 6 0 -0.120212 -1.719365 2.478794 8 6 0 1.254174 -1.640118 2.347329 9 1 0 2.846293 -0.707641 0.548976 10 1 0 1.389457 -1.702438 -0.016629 11 1 0 -0.692132 -1.822321 0.182472 12 1 0 -2.119216 -0.993670 1.024243 13 1 0 1.812457 -0.852343 2.873571 14 1 0 1.835346 -2.539816 2.095810 15 1 0 -0.632127 -2.682066 2.331773 16 1 0 -0.655064 -0.994660 3.109610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397487 0.000000 3 H 1.101839 2.152081 0.000000 4 H 2.152088 1.101839 2.445402 0.000000 5 C 1.381894 2.421242 2.151743 3.398060 0.000000 6 C 2.421228 1.381871 3.398035 2.151712 2.828490 7 C 2.711357 3.046946 3.437291 3.898280 2.119258 8 C 3.046977 2.711317 3.898276 3.437226 2.898807 9 H 3.408515 2.153032 4.283731 2.476313 3.916616 10 H 2.761554 2.167763 3.847820 3.111896 2.671288 11 H 2.167804 2.761617 3.111929 3.847881 1.100764 12 H 2.153065 3.408527 2.476376 4.283761 1.098882 13 H 3.333961 2.765065 3.996678 3.146763 3.576749 14 H 3.877105 3.400272 4.833869 4.158636 3.569220 15 H 3.400288 3.877015 4.158714 4.833818 2.390831 16 H 2.765102 3.334010 3.146834 3.996807 2.402106 6 7 8 9 10 6 C 0.000000 7 C 2.898690 0.000000 8 C 2.119203 1.382931 0.000000 9 H 1.098885 3.680752 2.576515 0.000000 10 H 1.100766 2.916595 2.368646 1.852539 0.000000 11 H 2.671378 2.368710 2.916832 3.727907 2.094523 12 H 3.916595 2.576503 3.680789 4.996396 3.727808 13 H 2.402161 2.154713 1.099637 2.548235 3.042179 14 H 2.390801 2.155000 1.100218 2.602225 2.315689 15 H 3.569015 1.100212 2.155001 4.379055 3.249841 16 H 3.576715 1.099634 2.154734 4.347267 3.801893 11 12 13 14 15 11 H 0.000000 12 H 1.852514 0.000000 13 H 3.802084 4.347188 0.000000 14 H 3.250201 4.379199 1.858225 0.000000 15 H 2.315654 2.602258 3.101197 2.482809 0.000000 16 H 3.042127 2.548038 2.482868 3.101200 1.858197 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 1.255266 -0.698477 -0.286663 2 6 0 1.254953 0.699010 -0.286621 3 1 0 1.843412 -1.222273 -1.057230 4 1 0 1.842887 1.223129 -1.057128 5 6 0 0.384006 -1.414199 0.512260 6 6 0 0.383375 1.414291 0.512312 7 6 0 -1.455861 -0.691736 -0.252061 8 6 0 -1.456133 0.691196 -0.252124 9 1 0 0.271740 2.498236 0.370362 10 1 0 0.089070 1.047181 1.507451 11 1 0 0.089592 -1.047342 1.507458 12 1 0 0.272726 -2.498160 0.370181 13 1 0 -1.300948 1.241133 -1.191638 14 1 0 -2.001080 1.241059 0.529645 15 1 0 -2.000532 -1.241749 0.529786 16 1 0 -1.300496 -1.241734 -1.191506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764396 3.8583030 2.4541256 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 142.1994516087 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Week 2\cyclohexene_ts.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654647289 A.U. after 2 cycles Convg = 0.8540D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.33D-09 Max=2.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17079 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165123 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165129 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878536 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169143 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169138 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212145 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212126 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897613 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890073 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890071 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897615 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891995 0.000000 0.000000 0.000000 14 H 0.000000 0.895377 0.000000 0.000000 15 H 0.000000 0.000000 0.895383 0.000000 16 H 0.000000 0.000000 0.000000 0.891994 Mulliken atomic charges: 1 1 C -0.165123 2 C -0.165129 3 H 0.121464 4 H 0.121462 5 C -0.169143 6 C -0.169138 7 C -0.212145 8 C -0.212126 9 H 0.102387 10 H 0.109927 11 H 0.109929 12 H 0.102385 13 H 0.108005 14 H 0.104623 15 H 0.104617 16 H 0.108006 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043659 2 C -0.043667 5 C 0.043171 6 C 0.043176 7 C 0.000477 8 C 0.000502 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168930 2 C -0.168937 3 H 0.101533 4 H 0.101533 5 C -0.032825 6 C -0.032819 7 C -0.129078 8 C -0.129057 9 H 0.067333 10 H 0.044888 11 H 0.044896 12 H 0.067329 13 H 0.052429 14 H 0.064622 15 H 0.064613 16 H 0.052432 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067397 2 C -0.067404 3 H 0.000000 4 H 0.000000 5 C 0.079399 6 C 0.079403 7 C -0.012033 8 C -0.012006 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 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= -0.5460 Y= -0.0001 Z= 0.1266 Tot= 0.5605 N-N= 1.421994516087D+02 E-N=-2.403666649615D+02 KE=-2.140084775665D+01 Exact polarizability: 66.767 -0.002 74.362 -8.391 -0.002 41.025 Approx polarizability: 55.352 -0.002 63.271 -7.299 -0.002 28.362 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 --- -956.3610 -0.0527 -0.0240 -0.0032 1.6468 3.1387 Low frequencies --- 3.6666 147.2610 246.6152 ****** 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 -- -956.3610 147.2610 246.6152 Red. masses -- 6.2252 1.9526 4.8566 Frc consts -- 3.3547 0.0249 0.1740 IR Inten -- 5.6218 0.2692 0.3401 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 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 3 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 4 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 5 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 6 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 7 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 8 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 9 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 10 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 11 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 12 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 13 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.20 0.27 0.02 14 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 15 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 16 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 4 5 6 A A A Frequencies -- 272.4197 389.6805 422.1443 Red. masses -- 2.8226 2.8257 2.0648 Frc consts -- 0.1234 0.2528 0.2168 IR Inten -- 0.4647 0.0432 2.4978 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 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 3 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 4 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 5 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 6 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 7 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 8 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 9 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 10 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 11 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 12 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 13 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 14 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 15 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 16 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 7 8 9 A A A Frequencies -- 506.0030 629.6479 685.4600 Red. masses -- 3.5549 2.0822 1.0990 Frc consts -- 0.5363 0.4864 0.3042 IR Inten -- 0.8469 0.5528 1.2971 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 -0.07 -0.02 -0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 3 1 0.25 -0.06 0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 4 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 5 6 -0.13 0.00 -0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 6 6 0.13 0.00 0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 7 6 0.26 0.04 0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 8 6 -0.26 0.04 -0.11 0.01 0.00 0.01 0.02 0.00 -0.05 9 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 10 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 11 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 12 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 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 -0.24 0.03 -0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 15 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 16 1 0.24 0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.5120 816.7788 876.3416 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2753 0.3662 0.3663 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 -0.05 0.00 -0.04 0.07 0.02 0.02 -0.01 0.00 0.00 3 1 0.31 -0.03 0.26 0.04 0.01 0.07 0.03 0.00 0.03 4 1 0.31 0.03 0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 5 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 6 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 7 6 0.02 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 0.02 8 6 0.02 0.00 0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 9 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 10 1 -0.25 -0.14 -0.15 0.36 0.12 0.18 0.04 -0.01 0.01 11 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 12 1 0.35 -0.11 0.30 0.44 -0.13 0.30 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 0.00 -0.02 0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 15 1 0.00 0.02 0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 16 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 -0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.1899 923.2226 938.4514 Red. masses -- 1.2151 1.1522 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2335 29.2665 0.9494 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 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 3 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 4 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 5 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 6 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 7 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 8 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 9 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 10 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 11 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 12 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 13 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 14 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 15 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 16 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 16 17 18 A A A Frequencies -- 984.3526 992.5182 1046.3827 Red. masses -- 1.4586 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6409 2.4774 1.3742 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 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 3 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 4 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 5 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 6 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 7 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 8 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 9 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 10 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 11 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 12 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 13 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 14 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 15 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 16 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5079 1100.6179 1101.1099 Red. masses -- 1.5751 1.2070 1.3599 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1024 35.2313 0.0582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.08 0.00 -0.01 -0.02 -0.02 0.04 0.02 2 6 0.01 0.06 -0.08 0.00 0.01 -0.02 0.02 0.04 -0.02 3 1 -0.01 0.21 -0.02 0.01 -0.04 0.01 0.00 0.14 -0.04 4 1 0.01 0.21 0.02 0.01 0.05 0.01 0.00 0.14 0.04 5 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 0.05 -0.06 0.02 6 6 0.04 -0.09 0.05 0.06 0.02 0.04 -0.05 -0.06 -0.02 7 6 -0.04 0.01 -0.01 0.04 0.00 0.02 0.08 -0.01 0.02 8 6 0.04 0.01 0.01 0.04 0.00 0.02 -0.08 -0.01 -0.02 9 1 0.21 -0.11 -0.36 -0.26 -0.04 -0.12 0.39 0.00 -0.01 10 1 -0.37 0.22 0.02 -0.33 -0.05 -0.10 0.25 0.19 0.15 11 1 0.37 0.22 -0.02 -0.34 0.05 -0.11 -0.23 0.18 -0.14 12 1 -0.21 -0.11 0.36 -0.27 0.04 -0.12 -0.38 0.00 0.02 13 1 -0.20 -0.01 -0.04 -0.35 -0.11 -0.11 0.31 0.04 0.08 14 1 -0.12 -0.04 -0.06 -0.30 -0.09 -0.15 0.28 0.10 0.14 15 1 0.12 -0.04 0.06 -0.31 0.09 -0.16 -0.27 0.10 -0.13 16 1 0.20 -0.01 0.04 -0.36 0.11 -0.11 -0.30 0.04 -0.07 22 23 24 A A A Frequencies -- 1170.6368 1208.3036 1268.0038 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0806 0.2402 0.4084 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 3 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 4 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 5 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 6 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 7 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 8 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 9 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 11 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 12 1 -0.01 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 13 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 14 1 -0.13 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 15 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 16 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6767 1370.8585 1393.0629 Red. masses -- 1.1966 1.2490 1.1026 Frc consts -- 1.2919 1.3829 1.2607 IR Inten -- 0.0219 0.4080 0.7287 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 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 3 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 4 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 5 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 6 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 7 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 8 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 9 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.22 -0.03 -0.40 10 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 11 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 12 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.22 -0.03 0.40 13 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.09 14 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 15 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 16 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.16 0.09 28 29 30 A A A Frequencies -- 1395.5941 1484.0753 1540.5572 Red. masses -- 1.1157 1.8378 3.7955 Frc consts -- 1.2803 2.3849 5.3073 IR Inten -- 0.2955 0.9728 3.6781 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 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 3 1 0.02 0.06 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 4 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 5 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 6 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 7 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 8 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 9 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 10 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 11 1 0.08 0.17 -0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 12 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 13 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 14 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 15 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 16 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 31 32 33 A A A Frequencies -- 1689.6519 1720.3649 3144.6774 Red. masses -- 6.6518 8.8672 1.0978 Frc consts -- 11.1888 15.4625 6.3964 IR Inten -- 3.8897 0.0625 0.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 3 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 4 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 5 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 6 6 0.19 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 7 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 8 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 9 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.09 0.01 10 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.17 11 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.17 12 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.09 -0.01 13 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 14 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 0.25 -0.26 -0.34 15 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.24 -0.26 0.34 16 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 34 35 36 A A A Frequencies -- 3149.1995 3150.6718 3174.2179 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5812 IR Inten -- 3.0283 0.7800 7.6413 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 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 3 1 -0.14 0.13 0.18 -0.19 0.17 0.24 -0.04 0.03 0.05 4 1 -0.14 -0.13 0.18 0.19 0.17 -0.24 -0.03 -0.03 0.04 5 6 -0.01 0.04 0.04 -0.01 0.03 0.04 0.00 0.00 0.00 6 6 -0.01 -0.04 0.04 0.01 0.03 -0.04 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 8 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 9 1 -0.04 0.30 -0.02 0.04 -0.28 0.02 -0.01 0.05 -0.01 10 1 0.16 0.18 -0.52 -0.14 -0.16 0.45 0.00 0.00 -0.01 11 1 0.16 -0.18 -0.52 0.14 -0.16 -0.46 0.00 0.00 -0.01 12 1 -0.04 -0.30 -0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 13 1 0.00 -0.02 0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 14 1 -0.02 0.03 0.03 -0.08 0.09 0.11 0.28 -0.30 -0.40 15 1 -0.02 -0.03 0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 16 1 0.00 0.02 0.02 0.02 -0.08 -0.12 0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.6115 3183.4766 3187.2310 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4835 6.2884 IR Inten -- 12.3784 42.2274 18.2794 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 -0.03 -0.02 0.03 0.03 0.02 -0.04 0.00 0.00 0.00 3 1 -0.33 0.29 0.42 -0.35 0.31 0.45 -0.04 0.04 0.06 4 1 0.33 0.29 -0.42 -0.35 -0.31 0.45 -0.04 -0.04 0.06 5 6 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.02 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 9 1 -0.03 0.21 -0.02 0.01 -0.09 0.00 -0.01 0.07 -0.01 10 1 0.08 0.08 -0.25 -0.07 -0.07 0.22 -0.02 -0.03 0.06 11 1 -0.08 0.08 0.25 -0.07 0.07 0.22 -0.02 0.03 0.06 12 1 0.03 0.21 0.02 0.01 0.09 0.00 -0.01 -0.07 -0.01 13 1 0.00 0.01 -0.02 0.01 0.02 -0.04 -0.09 -0.28 0.49 14 1 0.00 0.00 0.00 -0.05 0.05 0.07 0.19 -0.18 -0.29 15 1 0.00 0.00 0.00 -0.05 -0.05 0.07 0.19 0.18 -0.29 16 1 0.00 0.01 0.03 0.01 -0.02 -0.04 -0.09 0.28 0.49 40 41 42 A A A Frequencies -- 3195.9067 3197.8687 3198.5642 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3292 6.3562 6.3320 IR Inten -- 2.1717 4.4135 40.7185 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 4 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 5 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 6 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 7 6 0.01 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 8 6 -0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 9 1 -0.05 0.46 -0.07 -0.07 0.61 -0.09 -0.04 0.36 -0.05 10 1 -0.07 -0.11 0.25 -0.08 -0.13 0.29 -0.06 -0.09 0.21 11 1 0.07 -0.11 -0.25 -0.08 0.12 0.29 0.06 -0.09 -0.22 12 1 0.05 0.46 0.07 -0.06 -0.60 -0.09 0.04 0.38 0.05 13 1 -0.05 -0.16 0.29 0.01 0.03 -0.06 0.06 0.19 -0.34 14 1 0.14 -0.14 -0.21 -0.04 0.04 0.06 -0.18 0.18 0.27 15 1 -0.14 -0.14 0.21 -0.04 -0.04 0.05 0.19 0.18 -0.27 16 1 0.05 -0.17 -0.29 0.01 -0.02 -0.05 -0.06 0.19 0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 412.37659 467.75518 735.39072 X 0.99964 -0.00007 -0.02693 Y 0.00007 1.00000 -0.00001 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37644 3.85830 2.45413 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.8 (Joules/Mol) 88.86851 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.88 354.82 391.95 560.66 607.37 (Kelvin) 728.02 905.92 986.22 1049.60 1175.16 1260.86 1318.19 1328.31 1350.22 1416.26 1428.01 1505.51 1566.12 1583.54 1584.25 1684.28 1738.48 1824.37 1947.64 1972.36 2004.30 2007.95 2135.25 2216.52 2431.03 2475.22 4524.48 4530.99 4533.11 4566.99 4567.55 4580.31 4585.71 4598.19 4601.01 4602.01 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 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 17.924 10.988 Vibration 1 0.617 1.906 2.707 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 0.207806D-51 -51.682341 -119.002989 Total V=0 0.287509D+14 13.458652 30.989691 Vib (Bot) 0.527351D-64 -64.277901 -148.005336 Vib (Bot) 1 0.137802D+01 0.139254 0.320644 Vib (Bot) 2 0.792664D+00 -0.100911 -0.232356 Vib (Bot) 3 0.708548D+00 -0.149631 -0.344538 Vib (Bot) 4 0.460819D+00 -0.336470 -0.774750 Vib (Bot) 5 0.415264D+00 -0.381676 -0.878841 Vib (Bot) 6 0.323072D+00 -0.490701 -1.129880 Vib (V=0) 0.729613D+01 0.863093 1.987344 Vib (V=0) 1 0.196592D+01 0.293566 0.675961 Vib (V=0) 2 0.143719D+01 0.157513 0.362686 Vib (V=0) 3 0.136720D+01 0.135833 0.312766 Vib (V=0) 4 0.117997D+01 0.071870 0.165486 Vib (V=0) 5 0.114996D+01 0.060682 0.139725 Vib (V=0) 6 0.109529D+01 0.039531 0.091023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129762 11.811713 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009812 -0.000025002 0.000000344 2 6 -0.000022954 -0.000001841 0.000000813 3 1 -0.000000960 -0.000001895 -0.000000160 4 1 -0.000000958 0.000000584 -0.000000087 5 6 0.000022117 0.000022356 0.000010414 6 6 -0.000005941 -0.000001131 0.000008017 7 6 0.000000564 0.000006980 -0.000009983 8 6 -0.000007624 0.000006910 -0.000008333 9 1 -0.000000178 -0.000003104 0.000002093 10 1 0.000005632 -0.000000881 -0.000005864 11 1 -0.000001671 0.000001007 -0.000003815 12 1 -0.000001453 0.000001683 -0.000000802 13 1 0.000001041 -0.000002023 0.000000372 14 1 0.000001654 0.000000293 0.000002221 15 1 -0.000001250 -0.000004844 0.000001789 16 1 0.000002170 0.000000907 0.000002979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025002 RMS 0.000007828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029537 RMS 0.000004568 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 --- -0.09596 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06759 0.08098 0.10014 0.11566 Eigenvalues --- 0.11660 0.13408 0.15901 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36505 Eigenvalues --- 0.36919 0.37147 0.37438 0.46852 0.60906 Eigenvalues --- 0.61210 0.72705 Eigenvectors required to have negative eigenvalues: R9 R6 D43 D39 R12 1 -0.57803 -0.57797 -0.17504 0.17502 0.15644 D6 D13 D16 D9 R1 1 -0.15249 0.15249 0.14057 -0.14057 -0.13473 Angle between quadratic step and forces= 78.58 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64087 -0.00002 0.00000 -0.00002 -0.00002 2.64085 R2 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R3 2.61140 -0.00003 0.00000 -0.00006 -0.00006 2.61134 R4 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R5 2.61136 0.00000 0.00000 -0.00002 -0.00002 2.61134 R6 4.00482 -0.00001 0.00000 0.00001 0.00001 4.00483 R7 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R8 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R9 4.00471 -0.00001 0.00000 0.00012 0.00012 4.00483 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R11 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R12 2.61336 -0.00001 0.00000 -0.00003 -0.00003 2.61333 R13 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R14 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 R15 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 A1 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A2 2.11504 0.00001 0.00000 0.00003 0.00003 2.11507 A3 2.08822 0.00000 0.00000 -0.00002 -0.00002 2.08820 A4 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 A5 2.11505 0.00000 0.00000 0.00002 0.00002 2.11507 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 1.73381 0.00000 0.00000 -0.00002 -0.00002 1.73379 A8 2.11614 0.00000 0.00000 0.00001 0.00001 2.11615 A9 2.09439 0.00000 0.00000 -0.00001 -0.00001 2.09438 A10 1.55104 0.00000 0.00000 0.00003 0.00003 1.55107 A11 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A12 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 A13 1.73383 0.00000 0.00000 -0.00004 -0.00004 1.73379 A14 2.09436 0.00000 0.00000 0.00002 0.00002 2.09438 A15 2.11610 0.00000 0.00000 0.00005 0.00005 2.11615 A16 1.77399 0.00000 0.00000 -0.00006 -0.00006 1.77392 A17 1.55103 0.00001 0.00000 0.00005 0.00005 1.55107 A18 2.00269 0.00000 0.00000 -0.00004 -0.00004 2.00265 A19 1.91887 0.00000 0.00000 -0.00003 -0.00003 1.91884 A20 1.57387 0.00000 0.00000 0.00000 0.00000 1.57387 A21 1.58574 0.00000 0.00000 0.00004 0.00004 1.58578 A22 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A23 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A24 2.01199 0.00000 0.00000 0.00000 0.00000 2.01199 A25 1.91880 0.00000 0.00000 0.00004 0.00004 1.91884 A26 1.58585 0.00000 0.00000 -0.00007 -0.00007 1.58578 A27 1.57389 0.00000 0.00000 -0.00002 -0.00002 1.57387 A28 2.09453 0.00000 0.00000 0.00002 0.00002 2.09455 A29 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A30 2.01202 0.00000 0.00000 -0.00003 -0.00003 2.01199 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.96466 0.00000 0.00000 0.00000 0.00000 2.96467 D3 -2.96472 0.00000 0.00000 0.00005 0.00005 -2.96467 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 1.04305 0.00000 0.00000 0.00003 0.00003 1.04308 D6 -0.60420 0.00000 0.00000 0.00001 0.00001 -0.60419 D7 2.95123 0.00000 0.00000 0.00002 0.00002 2.95126 D8 -1.91945 0.00000 0.00000 0.00005 0.00005 -1.91940 D9 2.71649 0.00000 0.00000 0.00002 0.00002 2.71651 D10 -0.01127 0.00000 0.00000 0.00004 0.00004 -0.01123 D11 -1.04311 0.00000 0.00000 0.00003 0.00003 -1.04308 D12 -2.95138 0.00000 0.00000 0.00012 0.00012 -2.95126 D13 0.60412 0.00000 0.00000 0.00007 0.00007 0.60419 D14 1.91941 0.00000 0.00000 -0.00001 -0.00001 1.91940 D15 0.01114 0.00000 0.00000 0.00009 0.00009 0.01123 D16 -2.71654 0.00000 0.00000 0.00003 0.00003 -2.71651 D17 -0.90467 0.00000 0.00000 -0.00008 -0.00008 -0.90475 D18 -3.03744 0.00000 0.00000 -0.00009 -0.00009 -3.03753 D19 1.23365 0.00000 0.00000 -0.00009 -0.00009 1.23356 D20 1.21595 0.00000 0.00000 -0.00006 -0.00006 1.21588 D21 -0.91682 0.00000 0.00000 -0.00007 -0.00007 -0.91690 D22 -2.92892 0.00000 0.00000 -0.00008 -0.00008 -2.92900 D23 -3.05929 0.00000 0.00000 -0.00007 -0.00007 -3.05936 D24 1.09112 0.00000 0.00000 -0.00007 -0.00007 1.09105 D25 -0.92097 0.00000 0.00000 -0.00008 -0.00008 -0.92105 D26 0.90485 0.00000 0.00000 -0.00011 -0.00011 0.90475 D27 -1.23345 0.00000 0.00000 -0.00011 -0.00011 -1.23356 D28 3.03760 0.00000 0.00000 -0.00008 -0.00008 3.03753 D29 3.05948 0.00000 0.00000 -0.00012 -0.00012 3.05936 D30 0.92117 0.00000 0.00000 -0.00012 -0.00012 0.92105 D31 -1.09096 0.00000 0.00000 -0.00009 -0.00009 -1.09105 D32 -1.21573 0.00000 0.00000 -0.00016 -0.00016 -1.21588 D33 2.92915 0.00000 0.00000 -0.00016 -0.00016 2.92900 D34 0.91702 0.00000 0.00000 -0.00013 -0.00013 0.91690 D35 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D36 1.80072 0.00000 0.00000 0.00005 0.00005 1.80077 D37 -1.78570 0.00000 0.00000 0.00008 0.00008 -1.78562 D38 1.78554 0.00000 0.00000 0.00008 0.00008 1.78562 D39 -2.69683 0.00000 0.00000 0.00003 0.00003 -2.69679 D40 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D41 -1.80086 0.00000 0.00000 0.00009 0.00009 -1.80077 D42 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D43 2.69673 0.00000 0.00000 0.00007 0.00007 2.69679 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-2.398935D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1018 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(2,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(2,6) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,7) 2.1193 -DE/DX = 0.0 ! ! R7 R(5,11) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,12) 1.0989 -DE/DX = 0.0 ! ! R9 R(6,8) 2.1192 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0989 -DE/DX = 0.0 ! ! R11 R(6,10) 1.1008 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3829 -DE/DX = 0.0 ! ! R13 R(7,15) 1.1002 -DE/DX = 0.0 ! ! R14 R(7,16) 1.0996 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0996 -DE/DX = 0.0 ! ! R16 R(8,14) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3935 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1827 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.6463 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3942 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.1832 -DE/DX = 0.0 ! ! A6 A(4,2,6) 119.6453 -DE/DX = 0.0 ! ! A7 A(1,5,7) 99.3399 -DE/DX = 0.0 ! ! A8 A(1,5,11) 121.2458 -DE/DX = 0.0 ! ! A9 A(1,5,12) 119.9995 -DE/DX = 0.0 ! ! A10 A(7,5,11) 88.8683 -DE/DX = 0.0 ! ! A11 A(7,5,12) 101.638 -DE/DX = 0.0 ! ! A12 A(11,5,12) 114.7436 -DE/DX = 0.0 ! ! A13 A(2,6,8) 99.3411 -DE/DX = 0.0 ! ! A14 A(2,6,9) 119.998 -DE/DX = 0.0 ! ! A15 A(2,6,10) 121.2437 -DE/DX = 0.0 ! ! A16 A(8,6,9) 101.6419 -DE/DX = 0.0 ! ! A17 A(8,6,10) 88.8674 -DE/DX = 0.0 ! ! A18 A(9,6,10) 114.7456 -DE/DX = 0.0 ! ! A19 A(5,7,8) 109.9434 -DE/DX = 0.0 ! ! A20 A(5,7,15) 90.1763 -DE/DX = 0.0 ! ! A21 A(5,7,16) 90.8564 -DE/DX = 0.0 ! ! A22 A(8,7,15) 119.9902 -DE/DX = 0.0 ! ! A23 A(8,7,16) 120.0102 -DE/DX = 0.0 ! ! A24 A(15,7,16) 115.2784 -DE/DX = 0.0 ! ! A25 A(6,8,7) 109.9393 -DE/DX = 0.0 ! ! A26 A(6,8,13) 90.8625 -DE/DX = 0.0 ! ! A27 A(6,8,14) 90.1773 -DE/DX = 0.0 ! ! A28 A(7,8,13) 120.0079 -DE/DX = 0.0 ! ! A29 A(7,8,14) 119.9895 -DE/DX = 0.0 ! ! A30 A(13,8,14) 115.2804 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0021 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 169.8627 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -169.8659 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,5,7) 59.7624 -DE/DX = 0.0 ! ! D6 D(2,1,5,11) -34.6179 -DE/DX = 0.0 ! ! D7 D(2,1,5,12) 169.0931 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -109.9764 -DE/DX = 0.0 ! ! D9 D(3,1,5,11) 155.6433 -DE/DX = 0.0 ! ! D10 D(3,1,5,12) -0.6457 -DE/DX = 0.0 ! ! D11 D(1,2,6,8) -59.7659 -DE/DX = 0.0 ! ! D12 D(1,2,6,9) -169.1016 -DE/DX = 0.0 ! ! D13 D(1,2,6,10) 34.6135 -DE/DX = 0.0 ! ! D14 D(4,2,6,8) 109.974 -DE/DX = 0.0 ! ! D15 D(4,2,6,9) 0.6384 -DE/DX = 0.0 ! ! D16 D(4,2,6,10) -155.6466 -DE/DX = 0.0 ! ! D17 D(1,5,7,8) -51.8337 -DE/DX = 0.0 ! ! D18 D(1,5,7,15) -174.0325 -DE/DX = 0.0 ! ! D19 D(1,5,7,16) 70.683 -DE/DX = 0.0 ! ! D20 D(11,5,7,8) 69.6686 -DE/DX = 0.0 ! ! D21 D(11,5,7,15) -52.5302 -DE/DX = 0.0 ! ! D22 D(11,5,7,16) -167.8147 -DE/DX = 0.0 ! ! D23 D(12,5,7,8) -175.2845 -DE/DX = 0.0 ! ! D24 D(12,5,7,15) 62.5167 -DE/DX = 0.0 ! ! D25 D(12,5,7,16) -52.7678 -DE/DX = 0.0 ! ! D26 D(2,6,8,7) 51.8441 -DE/DX = 0.0 ! ! D27 D(2,6,8,13) -70.6717 -DE/DX = 0.0 ! ! D28 D(2,6,8,14) 174.0418 -DE/DX = 0.0 ! ! D29 D(9,6,8,7) 175.2951 -DE/DX = 0.0 ! ! D30 D(9,6,8,13) 52.7792 -DE/DX = 0.0 ! ! D31 D(9,6,8,14) -62.5073 -DE/DX = 0.0 ! ! D32 D(10,6,8,7) -69.656 -DE/DX = 0.0 ! ! D33 D(10,6,8,13) 167.8282 -DE/DX = 0.0 ! ! D34 D(10,6,8,14) 52.5417 -DE/DX = 0.0 ! ! D35 D(5,7,8,6) -0.0057 -DE/DX = 0.0 ! ! D36 D(5,7,8,13) 103.1739 -DE/DX = 0.0 ! ! D37 D(5,7,8,14) -102.3132 -DE/DX = 0.0 ! ! D38 D(15,7,8,6) 102.3037 -DE/DX = 0.0 ! ! D39 D(15,7,8,13) -154.5168 -DE/DX = 0.0 ! ! D40 D(15,7,8,14) -0.0038 -DE/DX = 0.0 ! ! D41 D(16,7,8,6) -103.1815 -DE/DX = 0.0 ! ! D42 D(16,7,8,13) -0.0019 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 15:43:51 2013.