Entering Link 1 = C:\G09W\l1.exe PID= 4292. 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 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\xt810\Desktop\project\ts_QST2.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ ts_opt ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.72865 -2.93138 0.02364 C 1.55816 -2.74024 0.20736 C -1.09429 -1.48499 0.00965 H -1.00663 -3.29379 -0.94398 H -1.16099 -3.57786 0.75851 H -1.50664 -1.31584 -0.9631 H -1.78527 -1.10836 0.73463 C 2.05708 -2.19283 -1.15768 H 2.58706 -2.73113 -1.91548 C 1.71319 -0.83244 -1.17083 H 1.9272 -0.12084 -1.94071 H 1.97107 -3.67082 0.53665 H 1.82491 -1.97076 0.90137 C 1.00781 -0.56316 0.18631 H 0.92741 0.45766 0.49674 H 1.60497 -1.10071 0.89295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3021 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4919 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.553 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.3021 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.4033 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.553 calculate D2E/DX2 analytically ! ! R15 R(13,16) 0.8975 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 99.4217 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.9989 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 113.3733 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 104.846 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 119.5482 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 108.1476 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 106.1551 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 109.6136 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 111.0455 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 116.941 calculate D2E/DX2 analytically ! ! A11 A(8,2,13) 103.6814 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 109.2463 calculate D2E/DX2 analytically ! ! A13 A(1,3,6) 104.846 calculate D2E/DX2 analytically ! ! A14 A(1,3,7) 119.5482 calculate D2E/DX2 analytically ! ! A15 A(1,3,14) 99.4217 calculate D2E/DX2 analytically ! ! A16 A(6,3,7) 108.1476 calculate D2E/DX2 analytically ! ! A17 A(6,3,14) 110.9989 calculate D2E/DX2 analytically ! ! A18 A(7,3,14) 113.3733 calculate D2E/DX2 analytically ! ! A19 A(2,8,9) 127.1779 calculate D2E/DX2 analytically ! ! A20 A(2,8,10) 105.7367 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 127.0466 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 127.0466 calculate D2E/DX2 analytically ! ! A23 A(8,10,14) 105.7367 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 127.1779 calculate D2E/DX2 analytically ! ! A25 A(2,13,16) 129.0504 calculate D2E/DX2 analytically ! ! A26 A(3,14,10) 106.1551 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 109.6136 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 111.0455 calculate D2E/DX2 analytically ! ! A29 A(10,14,15) 116.941 calculate D2E/DX2 analytically ! ! A30 A(10,14,16) 103.6814 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 109.2463 calculate D2E/DX2 analytically ! ! A32 A(13,16,14) 129.0504 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -70.4702 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,12) 162.3742 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 41.573 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,8) 39.5222 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,12) -87.6334 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) 151.5655 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,8) 161.4829 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,12) 34.3274 calculate D2E/DX2 analytically ! ! D9 D(5,1,2,13) -86.4738 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,6) 114.8207 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,7) -123.8028 calculate D2E/DX2 analytically ! ! D12 D(2,1,3,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,1,3,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(4,1,3,7) 121.3765 calculate D2E/DX2 analytically ! ! D15 D(4,1,3,14) -114.8207 calculate D2E/DX2 analytically ! ! D16 D(5,1,3,6) -121.3765 calculate D2E/DX2 analytically ! ! D17 D(5,1,3,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,1,3,14) 123.8028 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,9) -107.1436 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,10) 75.0076 calculate D2E/DX2 analytically ! ! D21 D(12,2,8,9) 15.4885 calculate D2E/DX2 analytically ! ! D22 D(12,2,8,10) -162.3603 calculate D2E/DX2 analytically ! ! D23 D(13,2,8,9) 135.7717 calculate D2E/DX2 analytically ! ! D24 D(13,2,8,10) -42.0771 calculate D2E/DX2 analytically ! ! D25 D(1,2,13,16) -57.4522 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,16) 56.1571 calculate D2E/DX2 analytically ! ! D27 D(12,2,13,16) -178.4697 calculate D2E/DX2 analytically ! ! D28 D(1,3,14,10) 70.4702 calculate D2E/DX2 analytically ! ! D29 D(1,3,14,15) -162.3742 calculate D2E/DX2 analytically ! ! D30 D(1,3,14,16) -41.573 calculate D2E/DX2 analytically ! ! D31 D(6,3,14,10) -39.5222 calculate D2E/DX2 analytically ! ! D32 D(6,3,14,15) 87.6334 calculate D2E/DX2 analytically ! ! D33 D(6,3,14,16) -151.5655 calculate D2E/DX2 analytically ! ! D34 D(7,3,14,10) -161.4829 calculate D2E/DX2 analytically ! ! D35 D(7,3,14,15) -34.3274 calculate D2E/DX2 analytically ! ! D36 D(7,3,14,16) 86.4738 calculate D2E/DX2 analytically ! ! D37 D(2,8,10,11) 177.8525 calculate D2E/DX2 analytically ! ! D38 D(2,8,10,14) 0.0 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,14) -177.8525 calculate D2E/DX2 analytically ! ! D41 D(8,10,14,3) -75.0076 calculate D2E/DX2 analytically ! ! D42 D(8,10,14,15) 162.3603 calculate D2E/DX2 analytically ! ! D43 D(8,10,14,16) 42.0771 calculate D2E/DX2 analytically ! ! D44 D(11,10,14,3) 107.1436 calculate D2E/DX2 analytically ! ! D45 D(11,10,14,15) -15.4885 calculate D2E/DX2 analytically ! ! D46 D(11,10,14,16) -135.7717 calculate D2E/DX2 analytically ! ! D47 D(2,13,16,14) 0.0 calculate D2E/DX2 analytically ! ! D48 D(3,14,16,13) 57.4522 calculate D2E/DX2 analytically ! ! D49 D(10,14,16,13) -56.1571 calculate D2E/DX2 analytically ! ! D50 D(15,14,16,13) 178.4697 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 -0.728655 -2.931376 0.023637 2 6 0 1.558163 -2.740239 0.207360 3 6 0 -1.094291 -1.484991 0.009654 4 1 0 -1.006627 -3.293794 -0.943981 5 1 0 -1.160994 -3.577864 0.758508 6 1 0 -1.506640 -1.315840 -0.963103 7 1 0 -1.785268 -1.108356 0.734634 8 6 0 2.057085 -2.192834 -1.157679 9 1 0 2.587064 -2.731130 -1.915478 10 6 0 1.713187 -0.832440 -1.170831 11 1 0 1.927200 -0.120836 -1.940713 12 1 0 1.971066 -3.670819 0.536650 13 1 0 1.824912 -1.970757 0.901366 14 6 0 1.007812 -0.563156 0.186314 15 1 0 0.927414 0.457663 0.496738 16 1 0 1.604969 -1.100707 0.892955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.302134 0.000000 3 C 1.491950 2.941130 0.000000 4 H 1.070000 2.865337 2.046674 0.000000 5 H 1.070000 2.898136 2.223814 1.732915 0.000000 6 H 2.046674 3.576578 1.070000 2.040265 2.863594 7 H 2.223814 3.757604 1.070000 2.863594 2.547304 8 C 3.114690 1.553032 3.434367 3.262531 3.993259 9 H 3.846330 2.359060 4.337207 3.764972 4.681357 10 C 3.434367 2.358631 3.114690 3.675202 4.418214 11 H 4.337207 3.407591 3.846330 4.434916 5.364120 12 H 2.845777 1.070000 3.801575 3.346800 3.141283 13 H 2.865990 1.070000 3.090770 3.629510 3.393941 14 C 2.941130 2.245666 2.302134 3.576578 3.757604 15 H 3.801575 3.272333 2.845777 4.459778 4.551423 16 H 3.090770 1.777721 2.865990 3.873551 3.715499 6 7 8 9 10 6 H 0.000000 7 H 1.732915 0.000000 8 C 3.675202 4.418214 0.000000 9 H 4.434916 5.364120 1.070000 0.000000 10 C 3.262531 3.993259 1.403250 2.218825 0.000000 11 H 3.764972 4.681357 2.218825 2.692525 1.070000 12 H 4.459778 4.551423 2.250020 2.697296 3.322407 13 H 3.873551 3.715499 2.083960 3.015568 2.366907 14 C 2.865337 2.898136 2.358631 3.407591 1.553032 15 H 3.346800 3.141283 3.322407 4.329161 2.250020 16 H 3.629510 3.393941 2.366907 3.392651 2.083960 11 12 13 14 15 11 H 0.000000 12 H 4.329161 0.000000 13 H 3.392651 1.744875 0.000000 14 C 2.359060 3.272333 1.777721 0.000000 15 H 2.697296 4.258541 2.620392 1.070000 0.000000 16 H 3.015568 2.620392 0.897459 1.070000 1.744875 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.427407 -1.638612 0.745975 2 6 0 -0.427407 0.632467 1.122833 3 6 0 -0.427407 -1.638612 -0.745975 4 1 0 0.511333 -2.072783 1.020133 5 1 0 -1.200893 -2.156470 1.273652 6 1 0 0.511333 -2.072783 -1.020133 7 1 0 -1.200893 -2.156470 -1.273652 8 6 0 0.978478 1.140383 0.701625 9 1 0 1.770245 1.460458 1.346263 10 6 0 0.978478 1.140383 -0.701625 11 1 0 1.770245 1.460458 -1.346263 12 1 0 -0.732603 0.829544 2.129270 13 1 0 -1.090069 1.133827 0.448729 14 6 0 -0.427407 0.632467 -1.122833 15 1 0 -0.732603 0.829544 -2.129270 16 1 0 -1.090069 1.133827 -0.448729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9470282 2.8636541 2.2733188 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted basis functions of A' symmetry. There are 17 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 139.4648864834 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 17 17 NBsUse= 34 1.00D-04 NBFU= 17 17 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. Fock symm off for IB=2 I1= 1 I= 18 J= 14 Cut=1.00D-07 Err=2.40D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.368794532219 A.U. after 13 cycles Convg = 0.8835D-08 -V/T = 1.0174 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=803485. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 24 RMS=1.50D-02 Max=1.08D-01 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=2.95D-03 Max=3.92D-02 LinEq1: Iter= 2 NonCon= 24 RMS=7.78D-04 Max=1.03D-02 LinEq1: Iter= 3 NonCon= 24 RMS=1.46D-04 Max=1.17D-03 LinEq1: Iter= 4 NonCon= 24 RMS=2.21D-05 Max=1.65D-04 LinEq1: Iter= 5 NonCon= 10 RMS=3.31D-06 Max=2.31D-05 LinEq1: Iter= 6 NonCon= 0 RMS=6.13D-07 Max=6.29D-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 -- -1.34544 -1.16588 -0.98270 -0.95093 -0.81204 Alpha occ. eigenvalues -- -0.69421 -0.60785 -0.56463 -0.54197 -0.50033 Alpha occ. eigenvalues -- -0.46367 -0.44920 -0.43109 -0.42832 -0.37969 Alpha occ. eigenvalues -- -0.32835 -0.31267 Alpha virt. eigenvalues -- 0.00188 0.01618 0.07799 0.15156 0.15496 Alpha virt. eigenvalues -- 0.15830 0.16324 0.17627 0.18060 0.18402 Alpha virt. eigenvalues -- 0.19004 0.19115 0.19232 0.19607 0.20394 Alpha virt. eigenvalues -- 0.20706 0.22351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163509 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.187965 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.163509 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.922180 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.903059 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922180 7 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.903059 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.178524 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857773 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.178524 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922299 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.864692 0.000000 0.000000 0.000000 14 C 0.000000 4.187965 0.000000 0.000000 15 H 0.000000 0.000000 0.922299 0.000000 16 H 0.000000 0.000000 0.000000 0.864692 Mulliken atomic charges: 1 1 C -0.163509 2 C -0.187965 3 C -0.163509 4 H 0.077820 5 H 0.096941 6 H 0.077820 7 H 0.096941 8 C -0.178524 9 H 0.142227 10 C -0.178524 11 H 0.142227 12 H 0.077701 13 H 0.135308 14 C -0.187965 15 H 0.077701 16 H 0.135308 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011252 2 C 0.025045 3 C 0.011252 8 C -0.036297 10 C -0.036297 14 C 0.025045 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.163509 2 C -0.187965 3 C -0.163509 4 H 0.077820 5 H 0.096941 6 H 0.077820 7 H 0.096941 8 C -0.178524 9 H 0.142227 10 C -0.178524 11 H 0.142227 12 H 0.077701 13 H 0.135308 14 C -0.187965 15 H 0.077701 16 H 0.135308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011252 2 C 0.025045 3 C 0.011252 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.036297 9 H 0.000000 10 C -0.036297 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.025045 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= -0.1921 Y= 0.0048 Z= 0.0000 Tot= 0.1921 N-N= 1.394648864834D+02 E-N=-2.351323624838D+02 KE=-2.114185285701D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.911 13.419 76.849 0.000 0.000 54.281 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 0.036548988 0.080774135 0.008311479 2 6 0.004563040 -0.081215291 -0.117673035 3 6 0.070502421 -0.053539030 0.009609940 4 1 0.017849133 -0.021187174 -0.028067237 5 1 0.011856114 -0.008914818 0.026984922 6 1 0.005766374 0.026609867 -0.028529311 7 1 0.006071876 0.013966500 0.026763718 8 6 -0.052022607 0.028574100 0.072151354 9 1 0.000803918 -0.009670051 -0.005166967 10 6 -0.032527312 -0.048545488 0.072896901 11 1 -0.003863888 0.008794884 -0.005345475 12 1 -0.006842000 -0.027410147 -0.002997280 13 1 0.012730567 -0.061772966 0.047431454 14 6 -0.034036067 0.071475255 -0.119149159 15 1 -0.019031003 0.020807174 -0.003463417 16 1 -0.018369553 0.061253052 0.046242110 ------------------------------------------------------------------- Cartesian Forces: Max 0.119149159 RMS 0.044149777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106202266 RMS 0.024689664 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 --- -0.08544 -0.01335 0.00074 0.00457 0.01066 Eigenvalues --- 0.01298 0.01407 0.01584 0.02031 0.02260 Eigenvalues --- 0.02801 0.03050 0.03064 0.03610 0.03749 Eigenvalues --- 0.04058 0.04289 0.04435 0.04676 0.05191 Eigenvalues --- 0.05642 0.05865 0.08135 0.08479 0.09058 Eigenvalues --- 0.09706 0.16827 0.19024 0.21541 0.22373 Eigenvalues --- 0.33222 0.33939 0.35819 0.38611 0.38781 Eigenvalues --- 0.40007 0.40631 0.40952 0.41339 0.42263 Eigenvalues --- 0.44768 0.61856 Eigenvectors required to have negative eigenvalues: R1 R10 R2 R5 R14 1 0.64053 0.64053 -0.17234 -0.16843 -0.16843 R12 D16 D14 D23 D46 1 0.10132 -0.08257 0.08257 0.06152 -0.06152 RFO step: Lambda0=2.072047077D-02 Lambda=-1.68884111D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.04099365 RMS(Int)= 0.00124700 Iteration 2 RMS(Cart)= 0.00116525 RMS(Int)= 0.00072531 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00072531 ClnCor: largest displacement from symmetrization is 2.22D-01 for atom 15. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35040 -0.07305 0.00000 -0.09687 -0.09748 4.25293 R2 2.81938 -0.01497 0.00000 -0.05582 -0.05665 2.76273 R3 2.02201 0.02792 0.00000 0.01552 0.01552 2.03753 R4 2.02201 0.01913 0.00000 0.01023 0.01023 2.03223 R5 2.93481 -0.06521 0.00000 -0.08087 -0.08156 2.85324 R6 2.02201 0.02028 0.00000 0.01118 0.01118 2.03319 R7 2.02201 0.05642 0.00000 0.02956 0.02897 2.05097 R8 2.02201 0.02792 0.00000 0.01473 0.01473 2.03674 R9 2.02201 0.01913 0.00000 0.00860 0.00860 2.03061 R10 4.35040 -0.07305 0.00000 0.16724 0.16755 4.51795 R11 2.02201 0.00892 0.00000 0.00687 0.00687 2.02888 R12 2.65176 0.01276 0.00000 0.01996 0.02031 2.67207 R13 2.02201 0.00892 0.00000 0.00793 0.00793 2.02994 R14 2.93481 -0.06521 0.00000 -0.10250 -0.10160 2.83321 R15 1.69595 0.10620 0.00000 0.08644 0.08688 1.78283 R16 2.02201 0.02028 0.00000 0.00766 0.00766 2.02967 R17 2.02201 0.05642 0.00000 0.02490 0.02606 2.04807 A1 1.73524 0.02070 0.00000 0.03223 0.03127 1.76651 A2 1.93730 -0.01804 0.00000 -0.03538 -0.03545 1.90185 A3 1.97874 -0.01815 0.00000 -0.03637 -0.03657 1.94217 A4 1.82991 -0.00627 0.00000 0.01204 0.01274 1.84265 A5 2.08651 0.00917 0.00000 0.01104 0.01182 2.09833 A6 1.88753 0.01097 0.00000 0.01531 0.01388 1.90141 A7 1.85276 -0.02902 0.00000 -0.01678 -0.01558 1.83717 A8 1.91312 0.00752 0.00000 -0.02077 -0.02125 1.89187 A9 1.93811 -0.01370 0.00000 0.01111 0.01093 1.94904 A10 2.04101 0.02573 0.00000 0.02056 0.02026 2.06127 A11 1.80958 0.00054 0.00000 0.00413 0.00310 1.81269 A12 1.90671 0.00630 0.00000 0.00350 0.00410 1.91081 A13 1.82991 -0.00627 0.00000 0.01570 0.01555 1.84546 A14 2.08651 0.00917 0.00000 0.02443 0.02437 2.11088 A15 1.73524 0.02070 0.00000 0.00210 0.00197 1.73721 A16 1.88753 0.01097 0.00000 0.01741 0.01611 1.90364 A17 1.93730 -0.01804 0.00000 -0.03517 -0.03540 1.90189 A18 1.97874 -0.01815 0.00000 -0.02757 -0.02738 1.95136 A19 2.21967 -0.01946 0.00000 -0.00670 -0.00681 2.21286 A20 1.84545 0.02858 0.00000 0.02192 0.02203 1.86749 A21 2.21738 -0.00871 0.00000 -0.01468 -0.01481 2.20258 A22 2.21738 -0.00871 0.00000 -0.01790 -0.01874 2.19864 A23 1.84545 0.02858 0.00000 0.02510 0.02667 1.87213 A24 2.21967 -0.01946 0.00000 -0.00676 -0.00758 2.21210 A25 2.25235 -0.01225 0.00000 0.01657 0.01571 2.26806 A26 1.85276 -0.02902 0.00000 -0.05766 -0.05788 1.79487 A27 1.91312 0.00752 0.00000 0.01322 0.01370 1.92682 A28 1.93811 -0.01370 0.00000 -0.05983 -0.05895 1.87916 A29 2.04101 0.02573 0.00000 0.04451 0.04372 2.08473 A30 1.80958 0.00054 0.00000 0.03117 0.02842 1.83800 A31 1.90671 0.00630 0.00000 0.02170 0.02015 1.92686 A32 2.25235 -0.01225 0.00000 -0.02784 -0.02669 2.22567 D1 -1.22994 0.03029 0.00000 0.00627 0.00679 -1.22315 D2 2.83396 0.01307 0.00000 0.00519 0.00513 2.83909 D3 0.72559 0.00905 0.00000 0.00737 0.00712 0.73270 D4 0.68979 0.02729 0.00000 0.02364 0.02355 0.71335 D5 -1.52949 0.01007 0.00000 0.02257 0.02189 -1.50760 D6 2.64532 0.00606 0.00000 0.02475 0.02388 2.66920 D7 2.81841 0.01501 0.00000 -0.00911 -0.00809 2.81032 D8 0.59913 -0.00221 0.00000 -0.01019 -0.00975 0.58937 D9 -1.50925 -0.00622 0.00000 -0.00801 -0.00776 -1.51701 D10 2.00400 -0.01373 0.00000 -0.02644 -0.02647 1.97753 D11 -2.16077 0.00163 0.00000 0.02560 0.02602 -2.13474 D12 0.00000 0.00000 0.00000 0.00593 0.00632 0.00632 D13 0.00000 0.00000 0.00000 -0.00384 -0.00397 -0.00397 D14 2.11842 0.01536 0.00000 0.04820 0.04851 2.16693 D15 -2.00400 0.01373 0.00000 0.02853 0.02881 -1.97518 D16 -2.11842 -0.01536 0.00000 -0.04129 -0.04163 -2.16005 D17 0.00000 0.00000 0.00000 0.01075 0.01086 0.01086 D18 2.16077 -0.00163 0.00000 -0.00892 -0.00884 2.15192 D19 -1.87001 -0.01182 0.00000 0.03400 0.03413 -1.83588 D20 1.30913 -0.02288 0.00000 0.01916 0.01999 1.32912 D21 0.27032 -0.00767 0.00000 0.00739 0.00740 0.27773 D22 -2.83372 -0.01874 0.00000 -0.00744 -0.00674 -2.84046 D23 2.36966 0.01556 0.00000 0.02673 0.02706 2.39673 D24 -0.73438 0.00449 0.00000 0.01190 0.01292 -0.72146 D25 -1.00273 0.00496 0.00000 -0.03431 -0.03460 -1.03733 D26 0.98013 -0.03425 0.00000 -0.04671 -0.04625 0.93388 D27 -3.11488 0.00018 0.00000 -0.01781 -0.01774 -3.13262 D28 1.22994 -0.03029 0.00000 -0.03622 -0.03506 1.19488 D29 -2.83396 -0.01307 0.00000 -0.01127 -0.01136 -2.84532 D30 -0.72559 -0.00905 0.00000 -0.01395 -0.01518 -0.74076 D31 -0.68979 -0.02729 0.00000 -0.04362 -0.04215 -0.73194 D32 1.52949 -0.01007 0.00000 -0.01866 -0.01845 1.51104 D33 -2.64532 -0.00606 0.00000 -0.02135 -0.02227 -2.66759 D34 -2.81841 -0.01501 0.00000 -0.02013 -0.01910 -2.83751 D35 -0.59913 0.00221 0.00000 0.00483 0.00460 -0.59453 D36 1.50925 0.00622 0.00000 0.00215 0.00078 1.51003 D37 3.10411 0.01073 0.00000 0.03298 0.03222 3.13633 D38 0.00000 0.00000 0.00000 0.02103 0.02069 0.02069 D39 0.00000 0.00000 0.00000 0.01794 0.01797 0.01797 D40 -3.10411 -0.01073 0.00000 0.00599 0.00644 -3.09767 D41 -1.30913 0.02288 0.00000 0.04724 0.04609 -1.26304 D42 2.83372 0.01874 0.00000 0.04567 0.04616 2.87988 D43 0.73438 -0.00449 0.00000 -0.03025 -0.03128 0.70310 D44 1.87001 0.01182 0.00000 0.03559 0.03476 1.90476 D45 -0.27032 0.00767 0.00000 0.03402 0.03483 -0.23550 D46 -2.36966 -0.01556 0.00000 -0.04190 -0.04262 -2.41228 D47 0.00000 0.00000 0.00000 -0.00743 -0.00713 -0.00713 D48 1.00273 -0.00496 0.00000 -0.01991 -0.02004 0.98269 D49 -0.98013 0.03425 0.00000 0.05630 0.05679 -0.92333 D50 3.11488 -0.00018 0.00000 -0.02733 -0.02766 3.08722 Item Value Threshold Converged? Maximum Force 0.106202 0.000450 NO RMS Force 0.024690 0.000300 NO Maximum Displacement 0.162532 0.001800 NO RMS Displacement 0.040947 0.001200 NO Predicted change in Energy=-4.323455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703041 -2.923939 0.010118 2 6 0 1.532816 -2.751674 0.200514 3 6 0 -1.096886 -1.516046 0.000699 4 1 0 -0.943322 -3.298365 -0.972028 5 1 0 -1.107042 -3.594180 0.747730 6 1 0 -1.489770 -1.329002 -0.985352 7 1 0 -1.783442 -1.129443 0.731346 8 6 0 2.003560 -2.203642 -1.125294 9 1 0 2.501056 -2.747749 -1.905771 10 6 0 1.693448 -0.824112 -1.135949 11 1 0 1.900854 -0.136912 -1.935097 12 1 0 1.920431 -3.702349 0.522336 13 1 0 1.816384 -1.984802 0.914261 14 6 0 1.059668 -0.500307 0.183627 15 1 0 0.965683 0.525835 0.486600 16 1 0 1.626001 -1.060789 0.918291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.250552 0.000000 3 C 1.461972 2.912394 0.000000 4 H 1.078212 2.793740 2.036282 0.000000 5 H 1.075412 2.824555 2.208347 1.752678 0.000000 6 H 2.038069 3.544898 1.077794 2.043814 2.877687 7 H 2.215322 3.729743 1.074553 2.882969 2.555917 8 C 3.022198 1.509870 3.369483 3.147384 3.888144 9 H 3.737367 2.318176 4.254046 3.610927 4.558057 10 C 3.386134 2.351049 3.091392 3.619579 4.366264 11 H 4.281547 3.396067 3.825671 4.360232 5.310150 12 H 2.784043 1.075917 3.762476 3.255366 3.037778 13 H 2.836716 1.085329 3.088927 3.591589 3.341295 14 C 3.001873 2.300610 2.390798 3.629964 3.819017 15 H 3.861685 3.338495 2.942714 4.516237 4.619405 16 H 3.117779 1.839288 2.909183 3.896341 3.730507 6 7 8 9 10 6 H 0.000000 7 H 1.753031 0.000000 8 C 3.603878 4.352287 0.000000 9 H 4.334363 5.284905 1.073638 0.000000 10 C 3.226525 3.958381 1.413997 2.223788 0.000000 11 H 3.717448 4.655005 2.222094 2.679099 1.074197 12 H 4.419883 4.514666 2.228838 2.672843 3.329516 13 H 3.869012 3.704571 2.059784 3.000574 2.359168 14 C 2.924531 2.962952 2.346392 3.390306 1.499268 15 H 3.411203 3.218312 3.335482 4.335569 2.232636 16 H 3.661123 3.415254 2.371689 3.403951 2.068929 11 12 13 14 15 11 H 0.000000 12 H 4.330324 0.000000 13 H 3.397156 1.764767 0.000000 14 C 2.308384 3.332973 1.819387 0.000000 15 H 2.679252 4.334785 2.685123 1.074055 0.000000 16 H 3.011796 2.687250 0.943431 1.083791 1.771934 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 -1.681098 0.684644 0.168878 2 6 0 0.374842 1.133950 -0.628756 3 6 0 -1.658661 -0.776692 0.205720 4 1 0 -1.733972 0.999441 1.198755 5 1 0 -2.439088 1.200436 -0.393191 6 1 0 -1.698430 -1.043440 1.249226 7 1 0 -2.387770 -1.354241 -0.332334 8 6 0 1.323141 0.766986 0.487386 9 1 0 1.848812 1.444598 1.133303 10 6 0 1.415407 -0.643896 0.504346 11 1 0 2.013694 -1.229052 1.177803 12 1 0 0.384985 2.147453 -0.989736 13 1 0 0.648311 0.460037 -1.434357 14 6 0 0.555661 -1.159470 -0.610475 15 1 0 0.664687 -2.177935 -0.933640 16 1 0 0.723015 -0.480423 -1.438419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8911690 2.9375047 2.3029494 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 139.7664072003 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) = 0.325523164759 A.U. after 20 cycles Convg = 0.2341D-08 -V/T = 1.0154 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 0.019697702 0.070270630 0.005852953 2 6 0.013855391 -0.064675763 -0.100725853 3 6 0.048410004 -0.051729483 0.005131170 4 1 0.019821171 -0.019151371 -0.021703209 5 1 0.013919637 -0.006720868 0.023356789 6 1 0.007869235 0.026671008 -0.022089420 7 1 0.008989394 0.013133183 0.023432291 8 6 -0.043364646 0.021592704 0.062665478 9 1 -0.001048883 -0.007731661 -0.005565916 10 6 -0.027123717 -0.036562216 0.063494392 11 1 -0.004182567 0.006469557 -0.005713889 12 1 -0.008566505 -0.022521583 -0.003564765 13 1 0.000815004 -0.056392486 0.040241275 14 6 -0.011428622 0.058228215 -0.100439267 15 1 -0.018466416 0.015996489 -0.003927690 16 1 -0.019196183 0.053123645 0.039555661 ------------------------------------------------------------------- Cartesian Forces: Max 0.100725853 RMS 0.037063338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089477589 RMS 0.020667784 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 --- -0.09346 -0.01004 0.00074 0.00457 0.01066 Eigenvalues --- 0.01298 0.01405 0.01587 0.02030 0.02258 Eigenvalues --- 0.02798 0.03049 0.03062 0.03613 0.03746 Eigenvalues --- 0.04075 0.04286 0.04429 0.04724 0.05198 Eigenvalues --- 0.05639 0.05948 0.08128 0.08497 0.09056 Eigenvalues --- 0.09718 0.16818 0.18876 0.21537 0.22741 Eigenvalues --- 0.33214 0.33946 0.35808 0.38611 0.38781 Eigenvalues --- 0.40007 0.40630 0.40951 0.41333 0.42263 Eigenvalues --- 0.44767 0.61734 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.66944 -0.59631 0.17681 0.16819 0.16702 R12 D14 D16 D46 D49 1 -0.10575 -0.09169 0.08993 0.06962 -0.06931 RFO step: Lambda0=7.248071319D-03 Lambda=-1.38793672D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.04446251 RMS(Int)= 0.00134390 Iteration 2 RMS(Cart)= 0.00122886 RMS(Int)= 0.00080165 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00080165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25293 -0.06054 0.00000 0.13712 0.13744 4.39036 R2 2.76273 -0.01557 0.00000 -0.05320 -0.05396 2.70877 R3 2.03753 0.02200 0.00000 0.01305 0.01305 2.05058 R4 2.03223 0.01498 0.00000 0.00768 0.00768 2.03991 R5 2.85324 -0.05534 0.00000 -0.09812 -0.09717 2.75607 R6 2.03319 0.01575 0.00000 0.00640 0.00640 2.03959 R7 2.05097 0.04364 0.00000 0.02117 0.02237 2.07335 R8 2.03674 0.02197 0.00000 0.01386 0.01386 2.05060 R9 2.03061 0.01491 0.00000 0.00931 0.00931 2.03992 R10 4.51795 -0.05649 0.00000 -0.13263 -0.13326 4.38470 R11 2.02888 0.00748 0.00000 0.00795 0.00795 2.03683 R12 2.67207 0.01263 0.00000 0.01788 0.01816 2.69023 R13 2.02994 0.00758 0.00000 0.00693 0.00693 2.03686 R14 2.83321 -0.05375 0.00000 -0.07546 -0.07623 2.75698 R15 1.78283 0.08948 0.00000 0.08694 0.08741 1.87024 R16 2.02967 0.01579 0.00000 0.01005 0.01005 2.03972 R17 2.04807 0.04448 0.00000 0.02564 0.02502 2.07309 A1 1.76651 0.01681 0.00000 0.00289 0.00288 1.76939 A2 1.90185 -0.01730 0.00000 -0.04170 -0.04194 1.85991 A3 1.94217 -0.01726 0.00000 -0.03140 -0.03122 1.91095 A4 1.84265 -0.00242 0.00000 0.02139 0.02114 1.86379 A5 2.09833 0.00916 0.00000 0.02564 0.02545 2.12377 A6 1.90141 0.00868 0.00000 0.01674 0.01500 1.91641 A7 1.83717 -0.02437 0.00000 -0.05944 -0.05962 1.77756 A8 1.89187 0.00494 0.00000 0.01221 0.01285 1.90472 A9 1.94904 -0.01328 0.00000 -0.06483 -0.06396 1.88508 A10 2.06127 0.02201 0.00000 0.04516 0.04410 2.10537 A11 1.81269 0.00193 0.00000 0.03472 0.03174 1.84443 A12 1.91081 0.00612 0.00000 0.02296 0.02113 1.93194 A13 1.84546 -0.00286 0.00000 0.01748 0.01820 1.86366 A14 2.11088 0.00859 0.00000 0.01198 0.01271 2.12360 A15 1.73721 0.01775 0.00000 0.03386 0.03294 1.77015 A16 1.90364 0.00903 0.00000 0.01444 0.01258 1.91622 A17 1.90189 -0.01802 0.00000 -0.04158 -0.04175 1.86014 A18 1.95136 -0.01707 0.00000 -0.04059 -0.04080 1.91056 A19 2.21286 -0.01549 0.00000 -0.00601 -0.00686 2.20600 A20 1.86749 0.02398 0.00000 0.02552 0.02715 1.89463 A21 2.20258 -0.00829 0.00000 -0.01922 -0.02008 2.18249 A22 2.19864 -0.00865 0.00000 -0.01586 -0.01592 2.18272 A23 1.87213 0.02464 0.00000 0.02205 0.02203 1.89416 A24 2.21210 -0.01576 0.00000 -0.00578 -0.00584 2.20626 A25 2.26806 -0.01066 0.00000 -0.02897 -0.02781 2.24025 A26 1.79487 -0.02620 0.00000 -0.01779 -0.01657 1.77830 A27 1.92682 0.00576 0.00000 -0.02294 -0.02337 1.90345 A28 1.87916 -0.01267 0.00000 0.00777 0.00748 1.88664 A29 2.08473 0.02221 0.00000 0.02079 0.02040 2.10513 A30 1.83800 0.00077 0.00000 0.00748 0.00640 1.84440 A31 1.92686 0.00510 0.00000 0.00410 0.00465 1.93152 A32 2.22567 -0.00939 0.00000 0.01555 0.01454 2.24021 D1 -1.22315 0.02494 0.00000 0.03746 0.03618 -1.18697 D2 2.83909 0.01060 0.00000 0.01268 0.01278 2.85187 D3 0.73270 0.00800 0.00000 0.01645 0.01780 0.75050 D4 0.71335 0.02376 0.00000 0.04818 0.04650 0.75985 D5 -1.50760 0.00941 0.00000 0.02341 0.02311 -1.48450 D6 2.66920 0.00682 0.00000 0.02717 0.02812 2.69732 D7 2.81032 0.01253 0.00000 0.02227 0.02120 2.83152 D8 0.58937 -0.00181 0.00000 -0.00250 -0.00220 0.58718 D9 -1.51701 -0.00441 0.00000 0.00126 0.00282 -1.51419 D10 1.97753 -0.01314 0.00000 -0.03339 -0.03369 1.94385 D11 -2.13474 0.00322 0.00000 0.01172 0.01169 -2.12306 D12 0.00632 0.00053 0.00000 -0.00644 -0.00686 -0.00054 D13 -0.00397 -0.00001 0.00000 0.00378 0.00396 -0.00001 D14 2.16693 0.01635 0.00000 0.04890 0.04933 2.21627 D15 -1.97518 0.01366 0.00000 0.03073 0.03079 -1.94440 D16 -2.16005 -0.01630 0.00000 -0.05641 -0.05679 -2.21684 D17 0.01086 0.00006 0.00000 -0.01130 -0.01142 -0.00056 D18 2.15192 -0.00263 0.00000 -0.02947 -0.02997 2.12196 D19 -1.83588 -0.00869 0.00000 -0.03460 -0.03380 -1.86968 D20 1.32912 -0.01767 0.00000 -0.04748 -0.04639 1.28273 D21 0.27773 -0.00736 0.00000 -0.03661 -0.03750 0.24023 D22 -2.84046 -0.01634 0.00000 -0.04949 -0.05009 -2.89055 D23 2.39673 0.01556 0.00000 0.04774 0.04868 2.44540 D24 -0.72146 0.00658 0.00000 0.03486 0.03609 -0.68537 D25 -1.03733 0.00254 0.00000 0.01767 0.01800 -1.01933 D26 0.93388 -0.03052 0.00000 -0.06100 -0.06149 0.87238 D27 -3.13262 0.00078 0.00000 0.02856 0.02906 -3.10356 D28 1.19488 -0.02405 0.00000 -0.00596 -0.00655 1.18833 D29 -2.84532 -0.01082 0.00000 -0.00578 -0.00571 -2.85104 D30 -0.74076 -0.00906 0.00000 -0.00950 -0.00922 -0.74998 D31 -0.73194 -0.02298 0.00000 -0.02697 -0.02679 -0.75873 D32 1.51104 -0.00976 0.00000 -0.02679 -0.02595 1.48509 D33 -2.66759 -0.00800 0.00000 -0.03051 -0.02946 -2.69704 D34 -2.83751 -0.01136 0.00000 0.00860 0.00740 -2.83011 D35 -0.59453 0.00187 0.00000 0.00877 0.00824 -0.58629 D36 1.51003 0.00363 0.00000 0.00505 0.00473 1.51477 D37 3.13633 0.00890 0.00000 -0.00549 -0.00590 3.13044 D38 0.02069 -0.00010 0.00000 -0.02167 -0.02125 -0.00056 D39 0.01797 0.00012 0.00000 -0.01850 -0.01849 -0.00052 D40 -3.09767 -0.00888 0.00000 -0.03468 -0.03385 -3.13152 D41 -1.26304 0.01755 0.00000 -0.02012 -0.02090 -1.28394 D42 2.87988 0.01734 0.00000 0.01133 0.01065 2.89053 D43 0.70310 -0.00635 0.00000 -0.01586 -0.01694 0.68616 D44 1.90476 0.00832 0.00000 -0.03628 -0.03633 1.86843 D45 -0.23550 0.00811 0.00000 -0.00482 -0.00479 -0.24028 D46 -2.41228 -0.01558 0.00000 -0.03201 -0.03238 -2.44465 D47 -0.00713 0.00026 0.00000 0.00668 0.00641 -0.00071 D48 0.98269 -0.00314 0.00000 0.03855 0.03878 1.02147 D49 -0.92333 0.03104 0.00000 0.05218 0.05163 -0.87171 D50 3.08722 -0.00097 0.00000 0.01782 0.01765 3.10487 Item Value Threshold Converged? Maximum Force 0.089478 0.000450 NO RMS Force 0.020668 0.000300 NO Maximum Displacement 0.168739 0.001800 NO RMS Displacement 0.044395 0.001200 NO Predicted change in Energy=-4.177994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.710234 -2.895858 0.000786 2 6 0 1.601954 -2.784539 0.198334 3 6 0 -1.060124 -1.505868 -0.013064 4 1 0 -0.917699 -3.281168 -0.992178 5 1 0 -1.103131 -3.572024 0.744894 6 1 0 -1.420557 -1.283497 -1.012135 7 1 0 -1.730231 -1.082730 0.719866 8 6 0 1.985841 -2.221290 -1.091029 9 1 0 2.463560 -2.746849 -1.901783 10 6 0 1.636928 -0.841166 -1.104424 11 1 0 1.811561 -0.166321 -1.926539 12 1 0 1.976967 -3.746905 0.511569 13 1 0 1.842148 -2.014192 0.941738 14 6 0 1.024736 -0.505313 0.176552 15 1 0 0.895725 0.525139 0.470775 16 1 0 1.598955 -1.054892 0.932669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.323281 0.000000 3 C 1.433418 2.960802 0.000000 4 H 1.085118 2.830656 2.032397 0.000000 5 H 1.079475 2.869904 2.201216 1.770989 0.000000 6 H 2.032308 3.585239 1.085129 2.060086 2.902631 7 H 2.201114 3.777778 1.079479 2.902487 2.567191 8 C 2.985954 1.458449 3.309341 3.092516 3.838860 9 H 3.703369 2.270302 4.186125 3.542004 4.517421 10 C 3.309444 2.339893 2.984457 3.534449 4.287830 11 H 4.186216 3.378474 3.701668 4.245488 5.218314 12 H 2.864652 1.079305 3.810696 3.295035 3.093869 13 H 2.859612 1.097168 3.097292 3.600280 3.337702 14 C 2.959007 2.351282 2.320282 3.583902 3.775652 15 H 3.808309 3.395136 2.860846 4.462815 4.566981 16 H 3.096760 1.879079 2.858057 3.872324 3.697632 6 7 8 9 10 6 H 0.000000 7 H 1.770885 0.000000 8 C 3.534010 4.287756 0.000000 9 H 4.244907 5.218258 1.077845 0.000000 10 C 3.090693 3.837205 1.423609 2.225024 0.000000 11 H 3.539887 4.515258 2.225163 2.661737 1.077862 12 H 4.464664 4.569960 2.212668 2.657282 3.342212 13 H 3.872567 3.698478 2.048335 3.001425 2.367464 14 C 2.828075 2.866783 2.339884 3.378487 1.458929 15 H 3.291709 3.089164 3.342223 4.335094 2.213012 16 H 3.598885 3.336096 2.367598 3.412386 2.048626 11 12 13 14 15 11 H 0.000000 12 H 4.335011 0.000000 13 H 3.412122 1.790396 0.000000 14 C 2.270903 3.395129 1.878932 0.000000 15 H 2.657816 4.406939 2.750586 1.079371 0.000000 16 H 3.001639 2.750846 0.989688 1.097031 1.790077 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 -1.648094 0.717802 0.176621 2 6 0 0.489532 1.175852 -0.609750 3 6 0 -1.648427 -0.715616 0.176269 4 1 0 -1.669312 1.030953 1.215355 5 1 0 -2.369951 1.285075 -0.391172 6 1 0 -1.669780 -1.029133 1.214901 7 1 0 -2.370950 -1.282115 -0.391459 8 6 0 1.320885 0.710450 0.494481 9 1 0 1.860100 1.328565 1.193717 10 6 0 1.319049 -0.713158 0.494172 11 1 0 1.856957 -1.333170 1.192760 12 1 0 0.533711 2.203697 -0.936068 13 1 0 0.696984 0.494813 -1.444572 14 6 0 0.485474 -1.175426 -0.610335 15 1 0 0.526715 -2.203236 -0.937364 16 1 0 0.695018 -0.494873 -1.444850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8300872 3.0482114 2.3494867 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 140.2613762950 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) = 0.283670724367 A.U. after 14 cycles Convg = 0.8098D-08 -V/T = 1.0134 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 0.001965654 0.056870757 0.001487433 2 6 0.025877311 -0.047153908 -0.078338648 3 6 0.028706821 -0.049107614 0.002565952 4 1 0.021019481 -0.017681224 -0.015786164 5 1 0.015711957 -0.004688940 0.020358732 6 1 0.010205399 0.025224158 -0.016219981 7 1 0.011502796 0.011951970 0.020208578 8 6 -0.031187527 0.013061501 0.048497237 9 1 -0.002291493 -0.006018834 -0.005904269 10 6 -0.021604522 -0.025424028 0.049120018 11 1 -0.004867609 0.004080667 -0.005961250 12 1 -0.010090109 -0.018547670 -0.003936646 13 1 -0.001762494 -0.051501175 0.034316189 14 6 0.000663168 0.052526855 -0.079580174 15 1 -0.017638376 0.011434440 -0.004259032 16 1 -0.026210456 0.044973044 0.033432025 ------------------------------------------------------------------- Cartesian Forces: Max 0.079580174 RMS 0.030184927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076624567 RMS 0.016842273 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.10589 -0.00957 0.00074 0.00457 0.01066 Eigenvalues --- 0.01298 0.01392 0.01596 0.02028 0.02244 Eigenvalues --- 0.02790 0.03053 0.03059 0.03584 0.03740 Eigenvalues --- 0.04029 0.04280 0.04414 0.04725 0.05206 Eigenvalues --- 0.05630 0.06106 0.08112 0.08579 0.09050 Eigenvalues --- 0.09824 0.16797 0.18229 0.21538 0.24336 Eigenvalues --- 0.33193 0.33874 0.35779 0.38611 0.38780 Eigenvalues --- 0.40013 0.40630 0.40950 0.41296 0.42263 Eigenvalues --- 0.44773 0.61516 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.62869 -0.61244 0.18190 0.15754 0.15527 R12 D14 D16 D49 D26 1 -0.11228 -0.10979 0.10944 -0.08109 0.07999 RFO step: Lambda0=2.813016370D-04 Lambda=-1.09467148D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.04826927 RMS(Int)= 0.00140403 Iteration 2 RMS(Cart)= 0.00148356 RMS(Int)= 0.00073154 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00073153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39036 -0.04338 0.00000 0.08971 0.09015 4.48052 R2 2.70877 -0.01375 0.00000 -0.03129 -0.03178 2.67699 R3 2.05058 0.01671 0.00000 0.01046 0.01046 2.06104 R4 2.03991 0.01125 0.00000 0.00600 0.00600 2.04591 R5 2.75607 -0.03896 0.00000 -0.05076 -0.05000 2.70607 R6 2.03959 0.01189 0.00000 0.00442 0.00442 2.04401 R7 2.07335 0.03425 0.00000 0.01720 0.01835 2.09169 R8 2.05060 0.01671 0.00000 0.01148 0.01148 2.06207 R9 2.03992 0.01127 0.00000 0.00796 0.00796 2.04788 R10 4.38470 -0.04343 0.00000 -0.20687 -0.20752 4.17717 R11 2.03683 0.00636 0.00000 0.00722 0.00722 2.04405 R12 2.69023 0.01520 0.00000 0.00943 0.00939 2.69962 R13 2.03686 0.00631 0.00000 0.00604 0.00604 2.04290 R14 2.75698 -0.03921 0.00000 -0.03443 -0.03522 2.72176 R15 1.87024 0.07662 0.00000 0.09827 0.09876 1.96900 R16 2.03972 0.01186 0.00000 0.00813 0.00813 2.04785 R17 2.07309 0.03434 0.00000 0.01995 0.01944 2.09253 A1 1.76939 0.01448 0.00000 0.00135 0.00155 1.77093 A2 1.85991 -0.01715 0.00000 -0.04233 -0.04254 1.81737 A3 1.91095 -0.01623 0.00000 -0.02896 -0.02882 1.88214 A4 1.86379 0.00029 0.00000 0.02076 0.02046 1.88424 A5 2.12377 0.00820 0.00000 0.02236 0.02196 2.14573 A6 1.91641 0.00682 0.00000 0.01578 0.01419 1.93061 A7 1.77756 -0.02135 0.00000 -0.05626 -0.05629 1.72126 A8 1.90472 0.00351 0.00000 0.01431 0.01484 1.91956 A9 1.88508 -0.01268 0.00000 -0.06582 -0.06498 1.82010 A10 2.10537 0.01829 0.00000 0.03814 0.03696 2.14232 A11 1.84443 0.00217 0.00000 0.02987 0.02715 1.87158 A12 1.93194 0.00498 0.00000 0.02147 0.01986 1.95179 A13 1.86366 0.00030 0.00000 0.01814 0.01886 1.88251 A14 2.12360 0.00820 0.00000 0.00947 0.01000 2.13360 A15 1.77015 0.01446 0.00000 0.03373 0.03287 1.80302 A16 1.91622 0.00682 0.00000 0.01263 0.01089 1.92712 A17 1.86014 -0.01714 0.00000 -0.04128 -0.04139 1.81875 A18 1.91056 -0.01623 0.00000 -0.04011 -0.04020 1.87036 A19 2.20600 -0.01175 0.00000 -0.00842 -0.00911 2.19690 A20 1.89463 0.01971 0.00000 0.02437 0.02567 1.92031 A21 2.18249 -0.00788 0.00000 -0.01583 -0.01652 2.16598 A22 2.18272 -0.00791 0.00000 -0.01161 -0.01158 2.17113 A23 1.89416 0.01980 0.00000 0.01937 0.01921 1.91336 A24 2.20626 -0.01181 0.00000 -0.00760 -0.00758 2.19868 A25 2.24025 -0.00787 0.00000 -0.02855 -0.02731 2.21295 A26 1.77830 -0.02129 0.00000 -0.00778 -0.00668 1.77162 A27 1.90345 0.00351 0.00000 -0.02782 -0.02804 1.87542 A28 1.88664 -0.01272 0.00000 0.01041 0.00979 1.89643 A29 2.10513 0.01825 0.00000 0.01369 0.01324 2.11837 A30 1.84440 0.00221 0.00000 0.00529 0.00449 1.84889 A31 1.93152 0.00501 0.00000 0.00617 0.00677 1.93829 A32 2.24021 -0.00788 0.00000 0.01339 0.01254 2.25274 D1 -1.18697 0.01906 0.00000 0.03491 0.03351 -1.15346 D2 2.85187 0.00841 0.00000 0.01608 0.01610 2.86797 D3 0.75050 0.00788 0.00000 0.02088 0.02207 0.77257 D4 0.75985 0.01943 0.00000 0.04406 0.04241 0.80226 D5 -1.48450 0.00879 0.00000 0.02523 0.02500 -1.45950 D6 2.69732 0.00826 0.00000 0.03003 0.03097 2.72829 D7 2.83152 0.00917 0.00000 0.02339 0.02225 2.85377 D8 0.58718 -0.00147 0.00000 0.00456 0.00483 0.59201 D9 -1.51419 -0.00200 0.00000 0.00936 0.01081 -1.50339 D10 1.94385 -0.01288 0.00000 -0.03400 -0.03423 1.90962 D11 -2.12306 0.00419 0.00000 0.01037 0.01037 -2.11268 D12 -0.00054 -0.00001 0.00000 -0.00839 -0.00879 -0.00933 D13 -0.00001 0.00000 0.00000 0.00495 0.00512 0.00511 D14 2.21627 0.01706 0.00000 0.04932 0.04972 2.26599 D15 -1.94440 0.01287 0.00000 0.03056 0.03055 -1.91384 D16 -2.21684 -0.01707 0.00000 -0.05750 -0.05783 -2.27467 D17 -0.00056 0.00000 0.00000 -0.01314 -0.01322 -0.01379 D18 2.12196 -0.00420 0.00000 -0.03189 -0.03239 2.08957 D19 -1.86968 -0.00585 0.00000 -0.03686 -0.03613 -1.90581 D20 1.28273 -0.01344 0.00000 -0.04939 -0.04850 1.23423 D21 0.24023 -0.00772 0.00000 -0.04120 -0.04185 0.19838 D22 -2.89055 -0.01532 0.00000 -0.05373 -0.05421 -2.94476 D23 2.44540 0.01566 0.00000 0.04694 0.04777 2.49317 D24 -0.68537 0.00806 0.00000 0.03441 0.03540 -0.64997 D25 -1.01933 0.00115 0.00000 0.02157 0.02202 -0.99732 D26 0.87238 -0.02706 0.00000 -0.05536 -0.05558 0.81680 D27 -3.10356 0.00178 0.00000 0.03214 0.03267 -3.07089 D28 1.18833 -0.01906 0.00000 -0.00308 -0.00342 1.18490 D29 -2.85104 -0.00842 0.00000 -0.00669 -0.00651 -2.85754 D30 -0.74998 -0.00786 0.00000 -0.00925 -0.00892 -0.75891 D31 -0.75873 -0.01944 0.00000 -0.02262 -0.02233 -0.78106 D32 1.48509 -0.00879 0.00000 -0.02623 -0.02542 1.45967 D33 -2.69704 -0.00823 0.00000 -0.02879 -0.02783 -2.72488 D34 -2.83011 -0.00919 0.00000 0.00710 0.00611 -2.82400 D35 -0.58629 0.00146 0.00000 0.00350 0.00302 -0.58327 D36 1.51477 0.00201 0.00000 0.00093 0.00060 1.51537 D37 3.13044 0.00743 0.00000 -0.00802 -0.00810 3.12234 D38 -0.00056 -0.00001 0.00000 -0.02303 -0.02247 -0.02303 D39 -0.00052 -0.00001 0.00000 -0.02039 -0.02025 -0.02077 D40 -3.13152 -0.00745 0.00000 -0.03540 -0.03462 3.11705 D41 -1.28394 0.01345 0.00000 -0.02320 -0.02353 -1.30746 D42 2.89053 0.01530 0.00000 0.01130 0.01074 2.90127 D43 0.68616 -0.00809 0.00000 -0.01303 -0.01390 0.67227 D44 1.86843 0.00585 0.00000 -0.03844 -0.03816 1.83028 D45 -0.24028 0.00770 0.00000 -0.00394 -0.00389 -0.24418 D46 -2.44465 -0.01569 0.00000 -0.02827 -0.02852 -2.47318 D47 -0.00071 0.00000 0.00000 0.00472 0.00456 0.00385 D48 1.02147 -0.00116 0.00000 0.04317 0.04325 1.06472 D49 -0.87171 0.02703 0.00000 0.04541 0.04481 -0.82690 D50 3.10487 -0.00178 0.00000 0.01929 0.01904 3.12391 Item Value Threshold Converged? Maximum Force 0.076625 0.000450 NO RMS Force 0.016842 0.000300 NO Maximum Displacement 0.178063 0.001800 NO RMS Displacement 0.048992 0.001200 NO Predicted change in Energy=-3.615061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702618 -2.866254 -0.003828 2 6 0 1.659260 -2.821047 0.198825 3 6 0 -1.010171 -1.483571 -0.022731 4 1 0 -0.876376 -3.263128 -1.004741 5 1 0 -1.087010 -3.544651 0.747269 6 1 0 -1.334878 -1.226725 -1.032344 7 1 0 -1.662419 -1.026209 0.711965 8 6 0 1.972439 -2.236250 -1.070240 9 1 0 2.435226 -2.744455 -1.905437 10 6 0 1.581150 -0.862392 -1.085722 11 1 0 1.726013 -0.195547 -1.924184 12 1 0 2.023067 -3.793988 0.500457 13 1 0 1.852433 -2.051862 0.970974 14 6 0 0.969347 -0.519391 0.172249 15 1 0 0.801499 0.513188 0.455020 16 1 0 1.549436 -1.055193 0.948500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.370987 0.000000 3 C 1.416601 2.993959 0.000000 4 H 1.090654 2.841383 2.036926 0.000000 5 H 1.082649 2.892471 2.201557 1.786941 0.000000 6 H 2.036087 3.608670 1.091203 2.087564 2.932788 7 H 2.195300 3.810289 1.083691 2.927242 2.583581 8 C 2.947893 1.431991 3.249580 3.028947 3.791502 9 H 3.671105 2.244083 4.123733 3.470877 4.481440 10 C 3.225143 2.343607 2.868930 3.436499 4.203980 11 H 4.088849 3.377111 3.572287 4.126482 5.125061 12 H 2.923072 1.081643 3.848673 3.309714 3.129802 13 H 2.853376 1.106876 3.083002 3.580085 3.304358 14 C 2.886907 2.402979 2.210465 3.509999 3.702898 15 H 3.727403 3.452321 2.738146 4.382548 4.485302 16 H 3.042797 1.921540 2.770990 3.817681 3.631631 6 7 8 9 10 6 H 0.000000 7 H 1.786086 0.000000 8 C 3.458168 4.225240 0.000000 9 H 4.156859 5.156923 1.081664 0.000000 10 C 2.939185 3.712042 1.428576 2.223407 0.000000 11 H 3.350784 4.372728 2.225851 2.645802 1.081058 12 H 4.496233 4.613907 2.212736 2.657013 3.362366 13 H 3.853970 3.670590 2.053035 3.015472 2.391324 14 C 2.694591 2.733926 2.344691 3.378829 1.440293 15 H 3.131079 2.916618 3.355135 4.342011 2.207706 16 H 3.503203 3.220683 2.376792 3.432665 2.043585 11 12 13 14 15 11 H 0.000000 12 H 4.349242 0.000000 13 H 3.441486 1.812596 0.000000 14 C 2.252209 3.455580 1.940688 0.000000 15 H 2.649083 4.477283 2.819602 1.083676 0.000000 16 H 3.003745 2.815328 1.041951 1.107317 1.806309 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 -1.582424 0.787646 0.195405 2 6 0 0.615252 1.197613 -0.594360 3 6 0 -1.635376 -0.627494 0.158934 4 1 0 -1.551414 1.096177 1.241050 5 1 0 -2.259984 1.416843 -0.367758 6 1 0 -1.634724 -0.989062 1.188493 7 1 0 -2.370663 -1.163627 -0.429538 8 6 0 1.345560 0.621949 0.494611 9 1 0 1.918719 1.167467 1.232104 10 6 0 1.210681 -0.800132 0.476609 11 1 0 1.681758 -1.467279 1.184907 12 1 0 0.716668 2.234986 -0.883361 13 1 0 0.725913 0.516530 -1.459840 14 6 0 0.356803 -1.191335 -0.615315 15 1 0 0.297897 -2.222256 -0.944079 16 1 0 0.612847 -0.519265 -1.457285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7754527 3.1802760 2.4075630 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 140.8233921143 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) = 0.247890439723 A.U. after 14 cycles Convg = 0.6013D-08 -V/T = 1.0117 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 0.000156954 0.040050097 -0.001327487 2 6 0.022957450 -0.031574976 -0.058768919 3 6 0.019293861 -0.035989397 0.001193491 4 1 0.019943290 -0.015890015 -0.010587829 5 1 0.015191885 -0.002697367 0.017353668 6 1 0.010175916 0.022075467 -0.011176252 7 1 0.011648728 0.009423409 0.017058670 8 6 -0.023567722 0.013985589 0.035807257 9 1 -0.002726805 -0.004643831 -0.005159900 10 6 -0.014372893 -0.024504906 0.036538351 11 1 -0.004681853 0.002324302 -0.005183205 12 1 -0.009780155 -0.014823166 -0.004625213 13 1 -0.002036135 -0.047207561 0.027406025 14 6 0.002812103 0.043269918 -0.061182239 15 1 -0.015517734 0.007896012 -0.004750092 16 1 -0.029496888 0.038306425 0.027403674 ------------------------------------------------------------------- Cartesian Forces: Max 0.061182239 RMS 0.023904591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063915502 RMS 0.013624176 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 --- -0.10475 -0.00067 0.00090 0.00465 0.01066 Eigenvalues --- 0.01298 0.01359 0.01555 0.02023 0.02254 Eigenvalues --- 0.02775 0.03037 0.03054 0.03573 0.03728 Eigenvalues --- 0.03911 0.04271 0.04391 0.04695 0.05206 Eigenvalues --- 0.05616 0.06127 0.08085 0.08618 0.09039 Eigenvalues --- 0.09754 0.16761 0.17931 0.21532 0.24867 Eigenvalues --- 0.33160 0.33761 0.35841 0.38611 0.38780 Eigenvalues --- 0.40013 0.40629 0.40948 0.41269 0.42263 Eigenvalues --- 0.44766 0.61470 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.68297 -0.57360 0.17810 0.15563 0.14745 R12 D14 D16 D46 D49 1 -0.11210 -0.10209 0.09913 0.07622 -0.07602 RFO step: Lambda0=1.272622235D-03 Lambda=-8.77911336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.05086253 RMS(Int)= 0.00169641 Iteration 2 RMS(Cart)= 0.00184917 RMS(Int)= 0.00077437 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00077437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48052 -0.03706 0.00000 -0.20914 -0.20963 4.27089 R2 2.67699 -0.00697 0.00000 -0.03043 -0.03085 2.64614 R3 2.06104 0.01232 0.00000 0.00930 0.00930 2.07034 R4 2.04591 0.00834 0.00000 0.00654 0.00654 2.05245 R5 2.70607 -0.02610 0.00000 -0.03009 -0.03095 2.67512 R6 2.04401 0.00875 0.00000 0.00671 0.00671 2.05072 R7 2.09169 0.02497 0.00000 0.01468 0.01440 2.10609 R8 2.06207 0.01251 0.00000 0.00805 0.00805 2.07012 R9 2.04788 0.00853 0.00000 0.00455 0.00455 2.05243 R10 4.17717 -0.03744 0.00000 0.08820 0.08849 4.26567 R11 2.04405 0.00500 0.00000 0.00541 0.00541 2.04946 R12 2.69962 0.00893 0.00000 0.00886 0.00861 2.70823 R13 2.04290 0.00483 0.00000 0.00642 0.00642 2.04932 R14 2.72176 -0.02713 0.00000 -0.05001 -0.04933 2.67243 R15 1.96900 0.06392 0.00000 0.08853 0.08920 2.05820 R16 2.04785 0.00869 0.00000 0.00299 0.00299 2.05084 R17 2.09253 0.02480 0.00000 0.01206 0.01315 2.10568 A1 1.77093 0.01199 0.00000 0.03952 0.03868 1.80961 A2 1.81737 -0.01575 0.00000 -0.04912 -0.04915 1.76822 A3 1.88214 -0.01408 0.00000 -0.04655 -0.04691 1.83522 A4 1.88424 0.00155 0.00000 0.02245 0.02332 1.90756 A5 2.14573 0.00689 0.00000 0.01280 0.01330 2.15903 A6 1.93061 0.00490 0.00000 0.00817 0.00576 1.93636 A7 1.72126 -0.01711 0.00000 -0.01396 -0.01288 1.70838 A8 1.91956 0.00212 0.00000 -0.02716 -0.02737 1.89220 A9 1.82010 -0.01070 0.00000 0.00919 0.00845 1.82855 A10 2.14232 0.01422 0.00000 0.01169 0.01101 2.15333 A11 1.87158 0.00150 0.00000 0.01137 0.01066 1.88223 A12 1.95179 0.00359 0.00000 0.00572 0.00628 1.95807 A13 1.88251 0.00180 0.00000 0.02702 0.02666 1.90918 A14 2.13360 0.00739 0.00000 0.02593 0.02500 2.15860 A15 1.80302 0.01074 0.00000 -0.00433 -0.00425 1.79877 A16 1.92712 0.00452 0.00000 0.01303 0.01093 1.93804 A17 1.81875 -0.01478 0.00000 -0.04809 -0.04831 1.77044 A18 1.87036 -0.01386 0.00000 -0.03031 -0.02971 1.84065 A19 2.19690 -0.00919 0.00000 -0.00376 -0.00371 2.19318 A20 1.92031 0.01623 0.00000 0.01689 0.01662 1.93693 A21 2.16598 -0.00705 0.00000 -0.01315 -0.01310 2.15288 A22 2.17113 -0.00696 0.00000 -0.01733 -0.01799 2.15315 A23 1.91336 0.01601 0.00000 0.02167 0.02291 1.93627 A24 2.19868 -0.00907 0.00000 -0.00440 -0.00507 2.19361 A25 2.21295 -0.00563 0.00000 0.00717 0.00627 2.21922 A26 1.77162 -0.01634 0.00000 -0.05175 -0.05173 1.71989 A27 1.87542 0.00201 0.00000 0.01006 0.01069 1.88611 A28 1.89643 -0.01179 0.00000 -0.06728 -0.06656 1.82988 A29 2.11837 0.01451 0.00000 0.03640 0.03500 2.15337 A30 1.84889 0.00243 0.00000 0.03064 0.02795 1.87684 A31 1.93829 0.00449 0.00000 0.02169 0.02004 1.95833 A32 2.25274 -0.00732 0.00000 -0.02294 -0.02206 2.23068 D1 -1.15346 0.01466 0.00000 -0.01592 -0.01568 -1.16914 D2 2.86797 0.00713 0.00000 -0.00780 -0.00816 2.85981 D3 0.77257 0.00791 0.00000 -0.00604 -0.00648 0.76609 D4 0.80226 0.01553 0.00000 0.00655 0.00604 0.80830 D5 -1.45950 0.00799 0.00000 0.01467 0.01356 -1.44594 D6 2.72829 0.00878 0.00000 0.01642 0.01523 2.74352 D7 2.85377 0.00699 0.00000 -0.02941 -0.02814 2.82563 D8 0.59201 -0.00054 0.00000 -0.02129 -0.02061 0.57140 D9 -1.50339 0.00024 0.00000 -0.01954 -0.01894 -1.52233 D10 1.90962 -0.01164 0.00000 -0.01941 -0.01925 1.89038 D11 -2.11268 0.00408 0.00000 0.05389 0.05481 -2.05787 D12 -0.00933 -0.00045 0.00000 0.02603 0.02687 0.01754 D13 0.00511 0.00024 0.00000 0.01099 0.01070 0.01581 D14 2.26599 0.01595 0.00000 0.08429 0.08476 2.35074 D15 -1.91384 0.01142 0.00000 0.05643 0.05682 -1.85703 D16 -2.27467 -0.01586 0.00000 -0.03962 -0.04015 -2.31482 D17 -0.01379 -0.00015 0.00000 0.03368 0.03391 0.02012 D18 2.08957 -0.00468 0.00000 0.00582 0.00597 2.09553 D19 -1.90581 -0.00351 0.00000 0.04154 0.04128 -1.86453 D20 1.23423 -0.00968 0.00000 0.02211 0.02226 1.25650 D21 0.19838 -0.00714 0.00000 0.00072 0.00071 0.19909 D22 -2.94476 -0.01331 0.00000 -0.01871 -0.01831 -2.96307 D23 2.49317 0.01407 0.00000 0.03391 0.03432 2.52749 D24 -0.64997 0.00790 0.00000 0.01448 0.01530 -0.63467 D25 -0.99732 -0.00028 0.00000 -0.04816 -0.04834 -1.04566 D26 0.81680 -0.02271 0.00000 -0.05614 -0.05561 0.76119 D27 -3.07089 0.00175 0.00000 -0.02419 -0.02394 -3.09483 D28 1.18490 -0.01560 0.00000 -0.04977 -0.04811 1.13679 D29 -2.85754 -0.00686 0.00000 -0.03134 -0.03109 -2.88863 D30 -0.75891 -0.00695 0.00000 -0.03736 -0.03800 -0.79691 D31 -0.78106 -0.01623 0.00000 -0.06029 -0.05860 -0.83967 D32 1.45967 -0.00749 0.00000 -0.04186 -0.04157 1.41810 D33 -2.72488 -0.00758 0.00000 -0.04789 -0.04849 -2.77337 D34 -2.82400 -0.00821 0.00000 -0.03881 -0.03766 -2.86166 D35 -0.58327 0.00053 0.00000 -0.02037 -0.02063 -0.60390 D36 1.51537 0.00044 0.00000 -0.02640 -0.02755 1.48782 D37 3.12234 0.00618 0.00000 0.04007 0.03955 -3.12130 D38 -0.02303 0.00021 0.00000 0.02585 0.02550 0.00247 D39 -0.02077 0.00014 0.00000 0.02107 0.02106 0.00029 D40 3.11705 -0.00583 0.00000 0.00685 0.00701 3.12406 D41 -1.30746 0.01056 0.00000 0.04410 0.04357 -1.26389 D42 2.90127 0.01291 0.00000 0.05215 0.05282 2.95409 D43 0.67227 -0.00804 0.00000 -0.03971 -0.04053 0.63173 D44 1.83028 0.00448 0.00000 0.02957 0.02909 1.85937 D45 -0.24418 0.00683 0.00000 0.03761 0.03835 -0.20583 D46 -2.47318 -0.01412 0.00000 -0.05424 -0.05501 -2.52819 D47 0.00385 -0.00030 0.00000 0.01157 0.01169 0.01553 D48 1.06472 0.00041 0.00000 -0.02563 -0.02600 1.03872 D49 -0.82690 0.02270 0.00000 0.04701 0.04741 -0.77949 D50 3.12391 -0.00175 0.00000 -0.04201 -0.04236 3.08155 Item Value Threshold Converged? Maximum Force 0.063916 0.000450 NO RMS Force 0.013624 0.000300 NO Maximum Displacement 0.230577 0.001800 NO RMS Displacement 0.051761 0.001200 NO Predicted change in Energy=-2.968802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643913 -2.859906 -0.021226 2 6 0 1.604941 -2.831802 0.201761 3 6 0 -0.993923 -1.504079 -0.019461 4 1 0 -0.754360 -3.260988 -1.034747 5 1 0 -0.993670 -3.573596 0.719013 6 1 0 -1.301090 -1.206491 -1.027986 7 1 0 -1.630463 -1.047354 0.732754 8 6 0 1.916787 -2.247005 -1.049130 9 1 0 2.348622 -2.764381 -1.898857 10 6 0 1.560386 -0.859048 -1.069745 11 1 0 1.695311 -0.221424 -1.936503 12 1 0 1.932742 -3.823764 0.495362 13 1 0 1.802525 -2.071929 0.992743 14 6 0 1.000114 -0.462676 0.166749 15 1 0 0.815356 0.572812 0.433986 16 1 0 1.537033 -1.015846 0.971318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260056 0.000000 3 C 1.400278 2.926753 0.000000 4 H 1.095578 2.698047 2.043264 0.000000 5 H 1.086111 2.751469 2.197327 1.797405 0.000000 6 H 2.044317 3.549498 1.095461 2.126010 2.957989 7 H 2.197069 3.732833 1.086097 2.965096 2.605301 8 C 2.826555 1.415614 3.175592 2.857165 3.654713 9 H 3.534103 2.229396 4.036471 3.259111 4.321919 10 C 3.156225 2.347439 2.836133 3.335954 4.134201 11 H 4.012710 3.375561 3.542913 4.006620 5.051677 12 H 2.799113 1.085192 3.769794 3.143003 2.945588 13 H 2.762987 1.114495 3.027727 3.473073 3.185692 14 C 2.912880 2.445363 2.257294 3.514587 3.736039 15 H 3.757690 3.502680 2.791519 4.395362 4.532826 16 H 3.023611 1.973455 2.761476 3.783575 3.606965 6 7 8 9 10 6 H 0.000000 7 H 1.798338 0.000000 8 C 3.381989 4.146957 0.000000 9 H 4.062737 5.070175 1.084526 0.000000 10 C 2.882795 3.669601 1.433134 2.222395 0.000000 11 H 3.282405 4.343716 2.222490 2.625806 1.084453 12 H 4.430393 4.523409 2.207233 2.650950 3.373092 13 H 3.803256 3.592040 2.052548 3.023089 2.404905 14 C 2.697442 2.753569 2.345737 3.373877 1.414189 15 H 3.127719 2.948937 3.371075 4.350852 2.206013 16 H 3.476853 3.176623 2.396283 3.457449 2.047209 11 12 13 14 15 11 H 0.000000 12 H 4.352837 0.000000 13 H 3.466460 1.825724 0.000000 14 C 2.228266 3.503526 1.978845 0.000000 15 H 2.650349 4.536760 2.877736 1.085258 0.000000 16 H 3.018539 2.875330 1.089154 1.114276 1.825754 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 -1.558718 0.715058 0.187651 2 6 0 0.496909 1.218388 -0.605387 3 6 0 -1.586367 -0.684853 0.171473 4 1 0 -1.480769 1.063665 1.223357 5 1 0 -2.242806 1.337978 -0.381236 6 1 0 -1.539095 -1.061406 1.199096 7 1 0 -2.282706 -1.266643 -0.425385 8 6 0 1.253155 0.704130 0.475166 9 1 0 1.770093 1.295400 1.223077 10 6 0 1.232622 -0.728850 0.479723 11 1 0 1.732133 -1.330119 1.231390 12 1 0 0.505671 2.263886 -0.896076 13 1 0 0.639753 0.538093 -1.476531 14 6 0 0.465115 -1.226759 -0.598679 15 1 0 0.450433 -2.272531 -0.888386 16 1 0 0.630999 -0.551000 -1.468991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7082886 3.3344043 2.4721764 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 141.4466871969 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) = 0.218249436105 A.U. after 14 cycles Convg = 0.4503D-08 -V/T = 1.0102 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 -0.002482173 0.024751579 -0.002105724 2 6 0.021515623 -0.026970250 -0.042310854 3 6 0.010507150 -0.023241476 -0.001789648 4 1 0.017801408 -0.012531383 -0.006696960 5 1 0.013910830 -0.000612930 0.015032921 6 1 0.009715824 0.019656561 -0.006836673 7 1 0.011823305 0.007123792 0.014604996 8 6 -0.017422959 0.016324895 0.023466408 9 1 -0.003181784 -0.003448365 -0.004259041 10 6 -0.006790058 -0.022490573 0.022876441 11 1 -0.004365607 0.001365152 -0.004422237 12 1 -0.009405229 -0.011395006 -0.004954152 13 1 -0.006517407 -0.044485014 0.022402603 14 6 0.005746258 0.033811454 -0.041698877 15 1 -0.013796134 0.005407685 -0.005108423 16 1 -0.027059048 0.036733878 0.021799221 ------------------------------------------------------------------- Cartesian Forces: Max 0.044485014 RMS 0.018757092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055475683 RMS 0.010996774 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10380 0.00026 0.00116 0.00457 0.01063 Eigenvalues --- 0.01194 0.01319 0.01525 0.02018 0.02257 Eigenvalues --- 0.02748 0.02994 0.03047 0.03485 0.03699 Eigenvalues --- 0.03714 0.04260 0.04358 0.04659 0.05216 Eigenvalues --- 0.05594 0.06059 0.08048 0.08689 0.09022 Eigenvalues --- 0.09729 0.16710 0.17204 0.21534 0.25930 Eigenvalues --- 0.33114 0.33565 0.35859 0.38610 0.38779 Eigenvalues --- 0.40017 0.40629 0.40946 0.41214 0.42263 Eigenvalues --- 0.44714 0.61366 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.68068 -0.60961 0.17519 0.14914 0.14433 R12 D16 D14 D49 D46 1 -0.11348 0.08790 -0.07945 -0.06771 0.06422 RFO step: Lambda0=3.009255851D-03 Lambda=-7.24791883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.04937954 RMS(Int)= 0.00186382 Iteration 2 RMS(Cart)= 0.00172979 RMS(Int)= 0.00129705 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00129705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27089 -0.03025 0.00000 -0.01427 -0.01433 4.25655 R2 2.64614 -0.00043 0.00000 -0.03223 -0.03226 2.61388 R3 2.07034 0.00899 0.00000 0.01085 0.01085 2.08119 R4 2.05245 0.00617 0.00000 0.00700 0.00700 2.05945 R5 2.67512 -0.01426 0.00000 -0.03056 -0.03082 2.64430 R6 2.05072 0.00623 0.00000 0.00560 0.00560 2.05631 R7 2.10609 0.01829 0.00000 0.01274 0.01289 2.11898 R8 2.07012 0.00891 0.00000 0.01039 0.01039 2.08051 R9 2.05243 0.00618 0.00000 0.00699 0.00699 2.05941 R10 4.26567 -0.03023 0.00000 -0.00794 -0.00790 4.25777 R11 2.04946 0.00372 0.00000 0.00909 0.00909 2.05854 R12 2.70823 0.00502 0.00000 -0.00018 -0.00058 2.70765 R13 2.04932 0.00379 0.00000 0.00905 0.00905 2.05837 R14 2.67243 -0.01297 0.00000 -0.02323 -0.02328 2.64915 R15 2.05820 0.05548 0.00000 0.19225 0.19268 2.25089 R16 2.05084 0.00625 0.00000 0.00519 0.00519 2.05603 R17 2.10568 0.01810 0.00000 0.01218 0.01254 2.11821 A1 1.80961 0.00894 0.00000 0.02204 0.02176 1.83138 A2 1.76822 -0.01311 0.00000 -0.07478 -0.07480 1.69342 A3 1.83522 -0.01204 0.00000 -0.06599 -0.06562 1.76961 A4 1.90756 0.00213 0.00000 0.03838 0.03778 1.94534 A5 2.15903 0.00599 0.00000 0.02811 0.02749 2.18652 A6 1.93636 0.00312 0.00000 0.01990 0.01442 1.95078 A7 1.70838 -0.01223 0.00000 -0.03400 -0.03283 1.67556 A8 1.89220 0.00087 0.00000 -0.02471 -0.02398 1.86821 A9 1.82855 -0.01038 0.00000 -0.06035 -0.06097 1.76758 A10 2.15333 0.01089 0.00000 0.03182 0.02949 2.18282 A11 1.88223 0.00156 0.00000 0.03366 0.03129 1.91352 A12 1.95807 0.00336 0.00000 0.02430 0.02180 1.97987 A13 1.90918 0.00213 0.00000 0.03933 0.03879 1.94797 A14 2.15860 0.00576 0.00000 0.02693 0.02637 2.18497 A15 1.79877 0.00905 0.00000 0.02493 0.02476 1.82353 A16 1.93804 0.00317 0.00000 0.02079 0.01504 1.95308 A17 1.77044 -0.01331 0.00000 -0.07908 -0.07918 1.69125 A18 1.84065 -0.01176 0.00000 -0.06615 -0.06591 1.77474 A19 2.19318 -0.00722 0.00000 -0.01353 -0.01371 2.17947 A20 1.93693 0.01315 0.00000 0.03613 0.03615 1.97308 A21 2.15288 -0.00602 0.00000 -0.02312 -0.02326 2.12962 A22 2.15315 -0.00596 0.00000 -0.02264 -0.02289 2.13026 A23 1.93627 0.01287 0.00000 0.03482 0.03503 1.97130 A24 2.19361 -0.00699 0.00000 -0.01264 -0.01294 2.18067 A25 2.21922 -0.00489 0.00000 -0.01229 -0.01331 2.20591 A26 1.71989 -0.01246 0.00000 -0.03671 -0.03566 1.68422 A27 1.88611 0.00095 0.00000 -0.02297 -0.02216 1.86395 A28 1.82988 -0.01035 0.00000 -0.06242 -0.06295 1.76692 A29 2.15337 0.01113 0.00000 0.03347 0.03102 2.18439 A30 1.87684 0.00143 0.00000 0.03331 0.03093 1.90776 A31 1.95833 0.00344 0.00000 0.02560 0.02296 1.98129 A32 2.23068 -0.00550 0.00000 -0.01746 -0.01827 2.21241 D1 -1.16914 0.01211 0.00000 0.03032 0.03032 -1.13882 D2 2.85981 0.00588 0.00000 0.02341 0.02389 2.88369 D3 0.76609 0.00710 0.00000 0.03972 0.04008 0.80617 D4 0.80830 0.01269 0.00000 0.05257 0.05092 0.85921 D5 -1.44594 0.00646 0.00000 0.04565 0.04448 -1.40146 D6 2.74352 0.00768 0.00000 0.06197 0.06068 2.80420 D7 2.82563 0.00669 0.00000 0.02153 0.02251 2.84814 D8 0.57140 0.00045 0.00000 0.01462 0.01607 0.58746 D9 -1.52233 0.00167 0.00000 0.03094 0.03226 -1.49006 D10 1.89038 -0.00998 0.00000 -0.06231 -0.06282 1.82755 D11 -2.05787 0.00441 0.00000 0.05181 0.05236 -2.00551 D12 0.01754 0.00014 0.00000 0.00118 0.00118 0.01872 D13 0.01581 -0.00003 0.00000 -0.00229 -0.00228 0.01353 D14 2.35074 0.01436 0.00000 0.11183 0.11291 2.46365 D15 -1.85703 0.01009 0.00000 0.06120 0.06172 -1.79530 D16 -2.31482 -0.01451 0.00000 -0.11441 -0.11550 -2.43032 D17 0.02012 -0.00012 0.00000 -0.00029 -0.00032 0.01980 D18 2.09553 -0.00439 0.00000 -0.05092 -0.05150 2.04403 D19 -1.86453 -0.00279 0.00000 0.00997 0.00968 -1.85485 D20 1.25650 -0.00784 0.00000 -0.01784 -0.01742 1.23907 D21 0.19909 -0.00615 0.00000 -0.03390 -0.03441 0.16468 D22 -2.96307 -0.01120 0.00000 -0.06171 -0.06152 -3.02459 D23 2.52749 0.01274 0.00000 0.07977 0.08125 2.60874 D24 -0.63467 0.00769 0.00000 0.05195 0.05414 -0.58053 D25 -1.04566 -0.00151 0.00000 -0.04223 -0.04068 -1.08633 D26 0.76119 -0.01859 0.00000 -0.09193 -0.09133 0.66986 D27 -3.09483 0.00194 0.00000 0.01089 0.01292 -3.08191 D28 1.13679 -0.01224 0.00000 -0.03444 -0.03430 1.10249 D29 -2.88863 -0.00581 0.00000 -0.02661 -0.02711 -2.91574 D30 -0.79691 -0.00681 0.00000 -0.04116 -0.04171 -0.83862 D31 -0.83967 -0.01291 0.00000 -0.05786 -0.05594 -0.89561 D32 1.41810 -0.00648 0.00000 -0.05004 -0.04874 1.36935 D33 -2.77337 -0.00748 0.00000 -0.06459 -0.06334 -2.83671 D34 -2.86166 -0.00677 0.00000 -0.02488 -0.02583 -2.88749 D35 -0.60390 -0.00034 0.00000 -0.01706 -0.01863 -0.62253 D36 1.48782 -0.00135 0.00000 -0.03161 -0.03323 1.45459 D37 -3.12130 0.00507 0.00000 0.02841 0.02754 -3.09375 D38 0.00247 0.00011 0.00000 0.00091 0.00083 0.00330 D39 0.00029 0.00014 0.00000 0.00147 0.00142 0.00171 D40 3.12406 -0.00483 0.00000 -0.02604 -0.02529 3.09876 D41 -1.26389 0.00811 0.00000 0.02187 0.02135 -1.24254 D42 2.95409 0.01135 0.00000 0.06477 0.06465 3.01874 D43 0.63173 -0.00749 0.00000 -0.05092 -0.05314 0.57859 D44 1.85937 0.00303 0.00000 -0.00652 -0.00637 1.85300 D45 -0.20583 0.00627 0.00000 0.03638 0.03692 -0.16890 D46 -2.52819 -0.01258 0.00000 -0.07931 -0.08087 -2.60906 D47 0.01553 -0.00008 0.00000 0.00051 0.00044 0.01597 D48 1.03872 0.00153 0.00000 0.03921 0.03761 1.07634 D49 -0.77949 0.01889 0.00000 0.09259 0.09196 -0.68753 D50 3.08155 -0.00174 0.00000 -0.01229 -0.01440 3.06716 Item Value Threshold Converged? Maximum Force 0.055476 0.000450 NO RMS Force 0.010997 0.000300 NO Maximum Displacement 0.172180 0.001800 NO RMS Displacement 0.049016 0.001200 NO Predicted change in Energy=-3.609254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.624705 -2.847781 -0.027234 2 6 0 1.616626 -2.869431 0.195451 3 6 0 -0.970225 -1.508427 -0.024067 4 1 0 -0.663246 -3.271429 -1.043080 5 1 0 -0.922915 -3.576523 0.726223 6 1 0 -1.223774 -1.152695 -1.034652 7 1 0 -1.568450 -1.015972 0.742265 8 6 0 1.891424 -2.253177 -1.030424 9 1 0 2.289454 -2.761601 -1.907764 10 6 0 1.536825 -0.865098 -1.052463 11 1 0 1.647261 -0.254366 -1.947593 12 1 0 1.900800 -3.885438 0.462012 13 1 0 1.761311 -2.132751 1.028351 14 6 0 0.994012 -0.420306 0.161108 15 1 0 0.758756 0.614696 0.400226 16 1 0 1.473246 -0.977177 1.007672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.252471 0.000000 3 C 1.383207 2.931266 0.000000 4 H 1.101320 2.625525 2.059320 0.000000 5 H 1.089813 2.689046 2.200499 1.814097 0.000000 6 H 2.060847 3.539522 1.100961 2.191643 3.011004 7 H 2.199616 3.725457 1.089794 3.015616 2.640719 8 C 2.773238 1.399304 3.123530 2.750152 3.571773 9 H 3.469315 2.210846 3.967905 3.118660 4.233356 10 C 3.107144 2.362417 2.785098 3.260496 4.070120 11 H 3.946569 3.381145 3.481932 3.906310 4.979139 12 H 2.773855 1.088154 3.758888 3.035893 2.852823 13 H 2.705291 1.121318 2.993101 3.386132 3.062814 14 C 2.923757 2.527260 2.253114 3.510766 3.735729 15 H 3.753057 3.594025 2.770749 4.382601 4.527760 16 H 2.995262 2.064192 2.705044 3.746168 3.546464 6 7 8 9 10 6 H 0.000000 7 H 1.815194 0.000000 8 C 3.303867 4.079685 0.000000 9 H 3.961524 4.995328 1.089334 0.000000 10 C 2.775597 3.589783 1.432826 2.212400 0.000000 11 H 3.143771 4.261006 2.212704 2.588479 1.089241 12 H 4.412579 4.510884 2.211726 2.651397 3.398319 13 H 3.758620 3.523683 2.066395 3.048797 2.446861 14 C 2.623892 2.694210 2.363158 3.382317 1.401871 15 H 3.018769 2.862159 3.399174 4.366833 2.214833 16 H 3.387597 3.053500 2.440672 3.514275 2.064161 11 12 13 14 15 11 H 0.000000 12 H 4.365222 0.000000 13 H 3.521020 1.847189 0.000000 14 C 2.213795 3.594433 2.067203 0.000000 15 H 2.656494 4.643198 2.991341 1.088003 0.000000 16 H 3.047347 2.989737 1.191117 1.120910 1.847578 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 -1.535635 0.706508 0.196159 2 6 0 0.497216 1.257245 -0.602483 3 6 0 -1.561865 -0.676367 0.180875 4 1 0 -1.389574 1.095477 1.216098 5 1 0 -2.182036 1.354875 -0.395009 6 1 0 -1.445054 -1.095334 1.192278 7 1 0 -2.220835 -1.285213 -0.437765 8 6 0 1.225218 0.706324 0.457966 9 1 0 1.723425 1.282147 1.236983 10 6 0 1.208192 -0.726381 0.465578 11 1 0 1.691091 -1.306091 1.251192 12 1 0 0.464584 2.315084 -0.855448 13 1 0 0.569978 0.586510 -1.498125 14 6 0 0.468785 -1.269841 -0.594220 15 1 0 0.413836 -2.327817 -0.842048 16 1 0 0.563121 -0.604568 -1.491411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5980431 3.4541991 2.4969049 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 141.6818163855 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) = 0.182358817384 A.U. after 13 cycles Convg = 0.4036D-08 -V/T = 1.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009914595 0.013569475 -0.005375990 2 6 0.024216800 -0.009763551 -0.027696114 3 6 -0.001441963 -0.016700600 -0.004767973 4 1 0.014351162 -0.008599844 -0.001541909 5 1 0.012243478 0.002461854 0.011599309 6 1 0.008670022 0.014538788 -0.001692760 7 1 0.011714927 0.003654746 0.011146798 8 6 -0.010858738 0.007896489 0.018343600 9 1 -0.003441967 -0.002204258 -0.002661470 10 6 -0.006660484 -0.010482675 0.020953316 11 1 -0.004081591 0.000233709 -0.002545502 12 1 -0.008080889 -0.006891092 -0.005770448 13 1 -0.008122104 -0.039707281 0.013497461 14 6 0.017791122 0.018436977 -0.030495249 15 1 -0.010396600 0.002009947 -0.006003802 16 1 -0.025988580 0.031547314 0.013010731 ------------------------------------------------------------------- Cartesian Forces: Max 0.039707281 RMS 0.014363870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041135786 RMS 0.007765476 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 --- -0.10593 0.00035 0.00057 0.00454 0.01066 Eigenvalues --- 0.01301 0.01313 0.01557 0.02003 0.02287 Eigenvalues --- 0.02692 0.02932 0.03026 0.03573 0.03683 Eigenvalues --- 0.03876 0.04235 0.04288 0.04837 0.05214 Eigenvalues --- 0.05545 0.06557 0.07964 0.08648 0.08984 Eigenvalues --- 0.09393 0.16593 0.16776 0.21539 0.25335 Eigenvalues --- 0.32990 0.33594 0.35805 0.38610 0.38777 Eigenvalues --- 0.40028 0.40626 0.40939 0.41216 0.42262 Eigenvalues --- 0.44672 0.61307 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.67420 -0.60281 0.17910 0.16075 0.15098 R12 D16 D14 D49 D46 1 -0.11897 0.09366 -0.08496 -0.07373 0.06875 RFO step: Lambda0=1.021041721D-04 Lambda=-4.98902857D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.05058700 RMS(Int)= 0.00170047 Iteration 2 RMS(Cart)= 0.00145280 RMS(Int)= 0.00105724 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00105724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25655 -0.01765 0.00000 -0.06258 -0.06237 4.19418 R2 2.61388 -0.00134 0.00000 -0.00884 -0.00818 2.60571 R3 2.08119 0.00423 0.00000 0.00444 0.00444 2.08563 R4 2.05945 0.00302 0.00000 0.00375 0.00375 2.06319 R5 2.64430 -0.01246 0.00000 -0.02841 -0.02864 2.61567 R6 2.05631 0.00291 0.00000 0.00346 0.00346 2.05978 R7 2.11898 0.00739 0.00000 -0.00205 -0.00200 2.11698 R8 2.08051 0.00425 0.00000 0.00446 0.00446 2.08498 R9 2.05941 0.00306 0.00000 0.00393 0.00393 2.06334 R10 4.25777 -0.01764 0.00000 -0.07379 -0.07363 4.18414 R11 2.05854 0.00191 0.00000 0.00605 0.00605 2.06460 R12 2.70765 0.00467 0.00000 -0.00120 -0.00188 2.70577 R13 2.05837 0.00181 0.00000 0.00632 0.00632 2.06469 R14 2.64915 -0.01477 0.00000 -0.04301 -0.04335 2.60581 R15 2.25089 0.04114 0.00000 0.20589 0.20590 2.45679 R16 2.05603 0.00284 0.00000 0.00404 0.00404 2.06006 R17 2.11821 0.00757 0.00000 -0.00176 -0.00179 2.11642 A1 1.83138 0.00557 0.00000 0.01841 0.01814 1.84952 A2 1.69342 -0.00966 0.00000 -0.05889 -0.05874 1.63468 A3 1.76961 -0.00892 0.00000 -0.05559 -0.05526 1.71435 A4 1.94534 0.00207 0.00000 0.02855 0.02793 1.97327 A5 2.18652 0.00414 0.00000 0.01317 0.01270 2.19922 A6 1.95078 0.00152 0.00000 0.01850 0.01513 1.96591 A7 1.67556 -0.00729 0.00000 -0.01697 -0.01609 1.65947 A8 1.86821 -0.00028 0.00000 -0.02326 -0.02248 1.84573 A9 1.76758 -0.00825 0.00000 -0.06399 -0.06502 1.70256 A10 2.18282 0.00650 0.00000 0.01481 0.01287 2.19569 A11 1.91352 0.00129 0.00000 0.03732 0.03616 1.94968 A12 1.97987 0.00215 0.00000 0.01551 0.01307 1.99294 A13 1.94797 0.00217 0.00000 0.02895 0.02840 1.97637 A14 2.18497 0.00386 0.00000 0.01179 0.01139 2.19637 A15 1.82353 0.00577 0.00000 0.01983 0.01950 1.84302 A16 1.95308 0.00152 0.00000 0.01826 0.01487 1.96796 A17 1.69125 -0.01003 0.00000 -0.06157 -0.06142 1.62983 A18 1.77474 -0.00861 0.00000 -0.05347 -0.05314 1.72160 A19 2.17947 -0.00469 0.00000 -0.01316 -0.01326 2.16621 A20 1.97308 0.00841 0.00000 0.02881 0.02870 2.00178 A21 2.12962 -0.00387 0.00000 -0.01672 -0.01675 2.11287 A22 2.13026 -0.00407 0.00000 -0.01790 -0.01788 2.11238 A23 1.97130 0.00898 0.00000 0.02997 0.02974 2.00105 A24 2.18067 -0.00507 0.00000 -0.01310 -0.01312 2.16755 A25 2.20591 -0.00402 0.00000 -0.02748 -0.02844 2.17747 A26 1.68422 -0.00713 0.00000 -0.01296 -0.01199 1.67223 A27 1.86395 -0.00023 0.00000 -0.02656 -0.02586 1.83809 A28 1.76692 -0.00845 0.00000 -0.06264 -0.06376 1.70316 A29 2.18439 0.00615 0.00000 0.01308 0.01121 2.19560 A30 1.90776 0.00171 0.00000 0.04025 0.03920 1.94697 A31 1.98129 0.00213 0.00000 0.01372 0.01124 1.99253 A32 2.21241 -0.00400 0.00000 -0.02513 -0.02634 2.18607 D1 -1.13882 0.00836 0.00000 0.03198 0.03199 -1.10683 D2 2.88369 0.00475 0.00000 0.03271 0.03345 2.91714 D3 0.80617 0.00626 0.00000 0.05413 0.05450 0.86067 D4 0.85921 0.00863 0.00000 0.04660 0.04544 0.90465 D5 -1.40146 0.00501 0.00000 0.04733 0.04690 -1.35456 D6 2.80420 0.00653 0.00000 0.06875 0.06795 2.87215 D7 2.84814 0.00556 0.00000 0.03724 0.03768 2.88582 D8 0.58746 0.00194 0.00000 0.03798 0.03915 0.62661 D9 -1.49006 0.00345 0.00000 0.05939 0.06019 -1.42987 D10 1.82755 -0.00761 0.00000 -0.04797 -0.04830 1.77926 D11 -2.00551 0.00442 0.00000 0.05024 0.05050 -1.95501 D12 0.01872 0.00027 0.00000 0.00210 0.00211 0.02083 D13 0.01353 -0.00002 0.00000 -0.00031 -0.00031 0.01322 D14 2.46365 0.01201 0.00000 0.09789 0.09849 2.56214 D15 -1.79530 0.00786 0.00000 0.04976 0.05010 -1.74520 D16 -2.43032 -0.01218 0.00000 -0.09950 -0.10011 -2.53043 D17 0.01980 -0.00015 0.00000 -0.00130 -0.00131 0.01849 D18 2.04403 -0.00430 0.00000 -0.04943 -0.04970 1.99433 D19 -1.85485 -0.00136 0.00000 0.00243 0.00175 -1.85309 D20 1.23907 -0.00501 0.00000 -0.02323 -0.02328 1.21579 D21 0.16468 -0.00482 0.00000 -0.03523 -0.03524 0.12943 D22 -3.02459 -0.00847 0.00000 -0.06090 -0.06028 -3.08487 D23 2.60874 0.01018 0.00000 0.07082 0.07225 2.68099 D24 -0.58053 0.00652 0.00000 0.04515 0.04722 -0.53331 D25 -1.08633 -0.00245 0.00000 -0.04786 -0.04512 -1.13145 D26 0.66986 -0.01339 0.00000 -0.08200 -0.08105 0.58882 D27 -3.08191 0.00166 0.00000 0.00905 0.01168 -3.07023 D28 1.10249 -0.00798 0.00000 -0.02973 -0.02983 1.07265 D29 -2.91574 -0.00467 0.00000 -0.03204 -0.03277 -2.94851 D30 -0.83862 -0.00623 0.00000 -0.05572 -0.05589 -0.89451 D31 -0.89561 -0.00833 0.00000 -0.04460 -0.04354 -0.93915 D32 1.36935 -0.00502 0.00000 -0.04691 -0.04648 1.32287 D33 -2.83671 -0.00658 0.00000 -0.07059 -0.06960 -2.90631 D34 -2.88749 -0.00516 0.00000 -0.03436 -0.03496 -2.92245 D35 -0.62253 -0.00185 0.00000 -0.03666 -0.03790 -0.66042 D36 1.45459 -0.00342 0.00000 -0.06035 -0.06102 1.39357 D37 -3.09375 0.00365 0.00000 0.02440 0.02381 -3.06994 D38 0.00330 0.00003 0.00000 -0.00010 -0.00001 0.00329 D39 0.00171 0.00007 0.00000 -0.00038 -0.00033 0.00138 D40 3.09876 -0.00355 0.00000 -0.02487 -0.02415 3.07461 D41 -1.24254 0.00519 0.00000 0.02030 0.02042 -1.22212 D42 3.01874 0.00859 0.00000 0.05982 0.05921 3.07795 D43 0.57859 -0.00637 0.00000 -0.04405 -0.04604 0.53254 D44 1.85300 0.00149 0.00000 -0.00512 -0.00435 1.84865 D45 -0.16890 0.00488 0.00000 0.03440 0.03444 -0.13447 D46 -2.60906 -0.01007 0.00000 -0.06948 -0.07082 -2.67987 D47 0.01597 -0.00015 0.00000 -0.00031 -0.00024 0.01573 D48 1.07634 0.00256 0.00000 0.05143 0.04873 1.12507 D49 -0.68753 0.01325 0.00000 0.07949 0.07866 -0.60888 D50 3.06716 -0.00161 0.00000 -0.00930 -0.01183 3.05533 Item Value Threshold Converged? Maximum Force 0.041136 0.000450 NO RMS Force 0.007765 0.000300 NO Maximum Displacement 0.165779 0.001800 NO RMS Displacement 0.050632 0.001200 NO Predicted change in Energy=-2.662447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592319 -2.836826 -0.027866 2 6 0 1.616087 -2.901758 0.183696 3 6 0 -0.934575 -1.501100 -0.025176 4 1 0 -0.579174 -3.277689 -1.039572 5 1 0 -0.844751 -3.565631 0.744882 6 1 0 -1.149548 -1.104778 -1.032168 7 1 0 -1.491928 -0.985480 0.759478 8 6 0 1.872939 -2.256024 -1.013353 9 1 0 2.250905 -2.753943 -1.909376 10 6 0 1.516220 -0.869487 -1.033609 11 1 0 1.612314 -0.276475 -1.946212 12 1 0 1.860913 -3.938569 0.414251 13 1 0 1.700840 -2.205052 1.056849 14 6 0 0.977160 -0.397021 0.144374 15 1 0 0.695794 0.636393 0.347577 16 1 0 1.385520 -0.944035 1.032256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219466 0.000000 3 C 1.378881 2.917421 0.000000 4 H 1.103668 2.541039 2.076434 0.000000 5 H 1.091795 2.609861 2.205300 1.826942 0.000000 6 H 2.078249 3.515139 1.103322 2.246536 3.050673 7 H 2.203790 3.696404 1.091873 3.053510 2.660119 8 C 2.717722 1.384151 3.070593 2.656567 3.491747 9 H 3.410407 2.192213 3.907315 3.006695 4.157765 10 C 3.054159 2.371062 2.724385 3.192202 4.000801 11 H 3.885339 3.380627 3.417123 3.825167 4.908941 12 H 2.725371 1.089987 3.734850 2.916228 2.751184 13 H 2.614254 1.120258 2.934576 3.277804 2.903194 14 C 2.906128 2.585243 2.214152 3.481688 3.704060 15 H 3.723364 3.659551 2.714023 4.343934 4.493121 16 H 2.935705 2.146135 2.609851 3.687605 3.453905 6 7 8 9 10 6 H 0.000000 7 H 1.827964 0.000000 8 C 3.234370 4.009930 0.000000 9 H 3.879732 4.925347 1.092538 0.000000 10 C 2.676133 3.503937 1.431832 2.204066 0.000000 11 H 3.024805 4.178488 2.203807 2.558712 1.092585 12 H 4.380111 4.481234 2.206616 2.637172 3.410920 13 H 3.701258 3.430678 2.077968 3.066324 2.487536 14 C 2.531415 2.611710 2.366145 3.375707 1.378933 15 H 2.888020 2.754316 3.406446 4.359655 2.201919 16 H 3.273264 2.890645 2.478590 3.560598 2.071338 11 12 13 14 15 11 H 0.000000 12 H 4.364003 0.000000 13 H 3.570101 1.855704 0.000000 14 C 2.188265 3.660111 2.150651 0.000000 15 H 2.633402 4.721464 3.096287 1.090139 0.000000 16 H 3.060776 3.094376 1.300075 1.119962 1.855333 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 -1.496856 0.711008 0.213104 2 6 0 0.489689 1.287167 -0.591698 3 6 0 -1.528470 -0.667384 0.194500 4 1 0 -1.289833 1.125193 1.214940 5 1 0 -2.111443 1.375404 -0.397533 6 1 0 -1.354827 -1.120210 1.185517 7 1 0 -2.162192 -1.283783 -0.446309 8 6 0 1.212081 0.697162 0.431003 9 1 0 1.714122 1.253017 1.226377 10 6 0 1.184525 -0.734402 0.434166 11 1 0 1.663943 -1.305194 1.232975 12 1 0 0.428092 2.356374 -0.794367 13 1 0 0.469036 0.644219 -1.508851 14 6 0 0.445803 -1.297694 -0.584876 15 1 0 0.348224 -2.364410 -0.787360 16 1 0 0.454242 -0.655756 -1.502569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438713 3.6159196 2.5379166 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 142.2784687732 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) = 0.155572452562 A.U. after 12 cycles Convg = 0.8949D-08 -V/T = 1.0073 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 -0.011828401 0.009262124 -0.006264793 2 6 0.019981144 -0.005127012 -0.011484289 3 6 -0.005627587 -0.014061335 -0.005603100 4 1 0.009637501 -0.006277393 0.000847544 5 1 0.009281943 0.004075700 0.008826060 6 1 0.005633783 0.010128064 0.000698735 7 1 0.009850758 0.000852484 0.008392415 8 6 -0.004521881 0.007303089 0.006903867 9 1 -0.002803196 -0.001290819 -0.001828689 10 6 0.002031815 -0.011014998 0.002356694 11 1 -0.002981383 -0.000304612 -0.002038360 12 1 -0.005915673 -0.004336411 -0.005741861 13 1 -0.006494759 -0.034117851 0.008609397 14 6 0.013200584 0.016845906 -0.006533223 15 1 -0.007415869 0.000915864 -0.005596998 16 1 -0.022028778 0.027147200 0.008456601 ------------------------------------------------------------------- Cartesian Forces: Max 0.034117851 RMS 0.010435340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032106590 RMS 0.005292539 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 --- -0.10611 0.00020 0.00034 0.00452 0.01059 Eigenvalues --- 0.01083 0.01300 0.01524 0.01984 0.02270 Eigenvalues --- 0.02621 0.02877 0.03001 0.03556 0.03653 Eigenvalues --- 0.03808 0.04191 0.04235 0.04696 0.05114 Eigenvalues --- 0.05496 0.06208 0.07886 0.08664 0.08940 Eigenvalues --- 0.09235 0.16363 0.16511 0.21557 0.25924 Eigenvalues --- 0.32850 0.33480 0.35735 0.38610 0.38775 Eigenvalues --- 0.40026 0.40623 0.40932 0.41194 0.42261 Eigenvalues --- 0.44654 0.61200 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.67097 0.59920 -0.18270 -0.15624 -0.14948 R12 D16 D14 D49 D46 1 0.11918 -0.09987 0.09098 0.07775 -0.07338 RFO step: Lambda0=1.155289588D-05 Lambda=-3.59898344D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.04800878 RMS(Int)= 0.00235738 Iteration 2 RMS(Cart)= 0.00172214 RMS(Int)= 0.00096012 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00096011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19418 -0.00820 0.00000 -0.05847 -0.05802 4.13616 R2 2.60571 -0.00297 0.00000 -0.00562 -0.00441 2.60129 R3 2.08563 0.00185 0.00000 0.00138 0.00138 2.08701 R4 2.06319 0.00138 0.00000 0.00301 0.00301 2.06621 R5 2.61567 -0.00162 0.00000 0.00665 0.00603 2.62170 R6 2.05978 0.00158 0.00000 0.00273 0.00273 2.06250 R7 2.11698 0.00378 0.00000 -0.01101 -0.01122 2.10576 R8 2.08498 0.00190 0.00000 0.00165 0.00165 2.08663 R9 2.06334 0.00141 0.00000 0.00324 0.00324 2.06658 R10 4.18414 -0.00784 0.00000 -0.07291 -0.07265 4.11149 R11 2.06460 0.00112 0.00000 0.00494 0.00494 2.06953 R12 2.70577 0.00224 0.00000 -0.02438 -0.02539 2.68038 R13 2.06469 0.00128 0.00000 0.00398 0.00398 2.06867 R14 2.60581 0.00378 0.00000 0.04491 0.04464 2.65045 R15 2.45679 0.03211 0.00000 0.21830 0.21811 2.67489 R16 2.06006 0.00174 0.00000 0.00188 0.00188 2.06194 R17 2.11642 0.00348 0.00000 -0.01187 -0.01187 2.10455 A1 1.84952 0.00421 0.00000 0.01513 0.01494 1.86446 A2 1.63468 -0.00668 0.00000 -0.04436 -0.04426 1.59042 A3 1.71435 -0.00622 0.00000 -0.05040 -0.05027 1.66408 A4 1.97327 0.00187 0.00000 0.03048 0.02998 2.00325 A5 2.19922 0.00177 0.00000 -0.00085 -0.00137 2.19785 A6 1.96591 0.00081 0.00000 0.01441 0.01213 1.97804 A7 1.65947 -0.00267 0.00000 0.00971 0.01030 1.66977 A8 1.84573 -0.00042 0.00000 -0.02288 -0.02198 1.82375 A9 1.70256 -0.00769 0.00000 -0.07155 -0.07285 1.62970 A10 2.19569 0.00250 0.00000 -0.00588 -0.00707 2.18861 A11 1.94968 0.00200 0.00000 0.03951 0.03935 1.98904 A12 1.99294 0.00121 0.00000 0.01259 0.01039 2.00333 A13 1.97637 0.00163 0.00000 0.02945 0.02908 2.00545 A14 2.19637 0.00196 0.00000 -0.00135 -0.00169 2.19467 A15 1.84302 0.00417 0.00000 0.02059 0.02017 1.86320 A16 1.96796 0.00078 0.00000 0.01419 0.01185 1.97981 A17 1.62983 -0.00636 0.00000 -0.04264 -0.04255 1.58728 A18 1.72160 -0.00638 0.00000 -0.05484 -0.05464 1.66695 A19 2.16621 -0.00284 0.00000 -0.01685 -0.01659 2.14962 A20 2.00178 0.00533 0.00000 0.02332 0.02257 2.02435 A21 2.11287 -0.00267 0.00000 -0.00796 -0.00767 2.10521 A22 2.11238 -0.00242 0.00000 -0.00461 -0.00450 2.10789 A23 2.00105 0.00447 0.00000 0.02111 0.02068 2.02173 A24 2.16755 -0.00223 0.00000 -0.01810 -0.01803 2.14952 A25 2.17747 -0.00223 0.00000 -0.02340 -0.02430 2.15317 A26 1.67223 -0.00348 0.00000 0.00613 0.00652 1.67876 A27 1.83809 -0.00021 0.00000 -0.01949 -0.01833 1.81976 A28 1.70316 -0.00733 0.00000 -0.06601 -0.06754 1.63562 A29 2.19560 0.00331 0.00000 -0.00647 -0.00778 2.18781 A30 1.94697 0.00123 0.00000 0.03279 0.03299 1.97995 A31 1.99253 0.00132 0.00000 0.01711 0.01532 2.00785 A32 2.18607 -0.00347 0.00000 -0.03585 -0.03654 2.14953 D1 -1.10683 0.00482 0.00000 0.02771 0.02786 -1.07897 D2 2.91714 0.00340 0.00000 0.03785 0.03870 2.95584 D3 0.86067 0.00521 0.00000 0.05890 0.05879 0.91945 D4 0.90465 0.00535 0.00000 0.04777 0.04708 0.95173 D5 -1.35456 0.00393 0.00000 0.05790 0.05792 -1.29664 D6 2.87215 0.00574 0.00000 0.07896 0.07801 2.95016 D7 2.88582 0.00411 0.00000 0.04754 0.04791 2.93374 D8 0.62661 0.00269 0.00000 0.05767 0.05875 0.68536 D9 -1.42987 0.00450 0.00000 0.07873 0.07885 -1.35102 D10 1.77926 -0.00495 0.00000 -0.03031 -0.03050 1.74876 D11 -1.95501 0.00353 0.00000 0.05552 0.05562 -1.89939 D12 0.02083 -0.00028 0.00000 -0.00221 -0.00229 0.01854 D13 0.01322 -0.00003 0.00000 0.00183 0.00185 0.01508 D14 2.56214 0.00845 0.00000 0.08765 0.08797 2.65011 D15 -1.74520 0.00463 0.00000 0.02992 0.03007 -1.71514 D16 -2.53043 -0.00862 0.00000 -0.08675 -0.08703 -2.61746 D17 0.01849 -0.00014 0.00000 -0.00092 -0.00091 0.01758 D18 1.99433 -0.00395 0.00000 -0.05865 -0.05882 1.93552 D19 -1.85309 -0.00146 0.00000 -0.00651 -0.00744 -1.86053 D20 1.21579 -0.00436 0.00000 -0.03003 -0.03047 1.18532 D21 0.12943 -0.00318 0.00000 -0.03066 -0.03035 0.09908 D22 -3.08487 -0.00608 0.00000 -0.05418 -0.05338 -3.13825 D23 2.68099 0.00772 0.00000 0.06088 0.06177 2.74276 D24 -0.53331 0.00481 0.00000 0.03736 0.03874 -0.49457 D25 -1.13145 -0.00225 0.00000 -0.04738 -0.04417 -1.17562 D26 0.58882 -0.00803 0.00000 -0.05933 -0.05870 0.53011 D27 -3.07023 0.00194 0.00000 0.01285 0.01560 -3.05464 D28 1.07265 -0.00554 0.00000 -0.03484 -0.03479 1.03786 D29 -2.94851 -0.00351 0.00000 -0.04623 -0.04696 -2.99547 D30 -0.89451 -0.00493 0.00000 -0.05855 -0.05874 -0.95325 D31 -0.93915 -0.00594 0.00000 -0.05567 -0.05473 -0.99388 D32 1.32287 -0.00391 0.00000 -0.06706 -0.06689 1.25598 D33 -2.90631 -0.00533 0.00000 -0.07938 -0.07867 -2.98498 D34 -2.92245 -0.00468 0.00000 -0.05478 -0.05505 -2.97749 D35 -0.66042 -0.00265 0.00000 -0.06617 -0.06721 -0.72763 D36 1.39357 -0.00407 0.00000 -0.07849 -0.07899 1.31459 D37 -3.06994 0.00293 0.00000 0.02391 0.02356 -3.04639 D38 0.00329 0.00006 0.00000 -0.00163 -0.00171 0.00157 D39 0.00138 0.00011 0.00000 0.00071 0.00070 0.00208 D40 3.07461 -0.00276 0.00000 -0.02482 -0.02457 3.05004 D41 -1.22212 0.00455 0.00000 0.03076 0.03129 -1.19084 D42 3.07795 0.00631 0.00000 0.05385 0.05298 3.13093 D43 0.53254 -0.00467 0.00000 -0.03278 -0.03429 0.49825 D44 1.84865 0.00158 0.00000 0.00498 0.00601 1.85465 D45 -0.13447 0.00334 0.00000 0.02807 0.02771 -0.10676 D46 -2.67987 -0.00764 0.00000 -0.05856 -0.05957 -2.73945 D47 0.01573 0.00000 0.00000 0.00000 -0.00013 0.01560 D48 1.12507 0.00211 0.00000 0.04959 0.04644 1.17150 D49 -0.60888 0.00876 0.00000 0.06420 0.06322 -0.54565 D50 3.05533 -0.00160 0.00000 -0.00224 -0.00534 3.04999 Item Value Threshold Converged? Maximum Force 0.032107 0.000450 NO RMS Force 0.005293 0.000300 NO Maximum Displacement 0.200706 0.001800 NO RMS Displacement 0.048646 0.001200 NO Predicted change in Energy=-1.900405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569411 -2.828822 -0.022128 2 6 0 1.608885 -2.928328 0.167081 3 6 0 -0.909286 -1.494903 -0.017052 4 1 0 -0.525291 -3.291413 -1.024003 5 1 0 -0.773959 -3.546044 0.777404 6 1 0 -1.108751 -1.062099 -1.013114 7 1 0 -1.417117 -0.968113 0.795680 8 6 0 1.880065 -2.251712 -1.013329 9 1 0 2.257103 -2.746688 -1.914548 10 6 0 1.527268 -0.878105 -1.037459 11 1 0 1.623945 -0.291069 -1.956368 12 1 0 1.818947 -3.982936 0.353883 13 1 0 1.625607 -2.280968 1.073916 14 6 0 0.949483 -0.374696 0.137236 15 1 0 0.629598 0.657014 0.291563 16 1 0 1.279311 -0.908590 1.057268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.188761 0.000000 3 C 1.376546 2.903411 0.000000 4 H 1.104396 2.470873 2.094958 0.000000 5 H 1.093389 2.536141 2.203782 1.836230 0.000000 6 H 2.096246 3.501601 1.104194 2.304426 3.080264 7 H 2.202192 3.659818 1.093588 3.082908 2.657013 8 C 2.704712 1.387342 3.057091 2.620463 3.453385 9 H 3.402525 2.187775 3.897880 2.971785 4.131938 10 C 3.038463 2.379284 2.712649 3.168159 3.963240 11 H 3.871987 3.385912 3.409901 3.806650 4.880402 12 H 2.679108 1.091430 3.710951 2.805748 2.663345 13 H 2.513874 1.114318 2.869458 3.169956 2.728783 14 C 2.890531 2.637563 2.175704 3.468525 3.665722 15 H 3.699604 3.718760 2.663485 4.319091 4.457770 16 H 2.875788 2.231680 2.507565 3.642268 3.354162 6 7 8 9 10 6 H 0.000000 7 H 1.837297 0.000000 8 C 3.216861 3.973858 0.000000 9 H 3.870322 4.899853 1.095150 0.000000 10 C 2.642544 3.469568 1.418395 2.189417 0.000000 11 H 2.991963 4.156948 2.190671 2.536277 1.094693 12 H 4.355615 4.444823 2.206840 2.620318 3.414804 13 H 3.649391 3.325534 2.102903 3.089757 2.536849 14 C 2.456045 2.527150 2.390182 3.397945 1.402556 15 H 2.771171 2.661619 3.424485 4.370456 2.220068 16 H 3.164314 2.709741 2.540129 3.628549 2.109572 11 12 13 14 15 11 H 0.000000 12 H 4.359492 0.000000 13 H 3.625235 1.858097 0.000000 14 C 2.201152 3.717835 2.228988 0.000000 15 H 2.634536 4.790362 3.199352 1.091132 0.000000 16 H 3.095498 3.199619 1.415493 1.113682 1.859986 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 -1.457410 0.740383 0.240057 2 6 0 0.489671 1.299104 -0.589026 3 6 0 -1.517830 -0.634735 0.223377 4 1 0 -1.191708 1.180186 1.217639 5 1 0 -2.036395 1.415760 -0.395665 6 1 0 -1.307800 -1.121173 1.192144 7 1 0 -2.143091 -1.238738 -0.440070 8 6 0 1.242111 0.669186 0.391665 9 1 0 1.779606 1.212719 1.175900 10 6 0 1.186477 -0.748070 0.403210 11 1 0 1.677453 -1.321421 1.196031 12 1 0 0.423127 2.378091 -0.739287 13 1 0 0.345948 0.689419 -1.510618 14 6 0 0.378261 -1.336092 -0.580752 15 1 0 0.231398 -2.408391 -0.719224 16 1 0 0.293779 -0.725110 -1.508034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5021859 3.6998598 2.5427253 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 142.4477206584 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) = 0.137683923002 A.U. after 13 cycles Convg = 0.6110D-08 -V/T = 1.0064 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 -0.005488898 0.001957870 -0.005881951 2 6 0.012018565 -0.000141828 -0.009341305 3 6 -0.003223325 -0.004265930 -0.005413957 4 1 0.004609377 -0.004383894 0.001590474 5 1 0.005623163 0.004464701 0.006370720 6 1 0.002024996 0.006033850 0.001465729 7 1 0.006591203 -0.001343930 0.005975866 8 6 -0.003036783 0.002910883 0.008792551 9 1 -0.001738487 -0.000882361 -0.000660741 10 6 -0.007378150 0.003281905 0.021088198 11 1 -0.002104469 0.000061770 -0.000066031 12 1 -0.003498793 -0.002450070 -0.005394108 13 1 -0.002668255 -0.027099170 0.005427691 14 6 0.017437057 -0.000844122 -0.023016542 15 1 -0.003975324 0.000045475 -0.005837037 16 1 -0.015191875 0.022654853 0.004900442 ------------------------------------------------------------------- Cartesian Forces: Max 0.027099170 RMS 0.008781218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022528465 RMS 0.004184994 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 --- -0.10601 -0.00007 0.00038 0.00422 0.00651 Eigenvalues --- 0.01066 0.01306 0.01501 0.01965 0.02258 Eigenvalues --- 0.02563 0.02772 0.02974 0.03437 0.03635 Eigenvalues --- 0.03945 0.04160 0.04203 0.04827 0.05074 Eigenvalues --- 0.05448 0.06610 0.07836 0.08630 0.08911 Eigenvalues --- 0.08933 0.16199 0.16637 0.21861 0.27008 Eigenvalues --- 0.32713 0.33434 0.35801 0.38610 0.38772 Eigenvalues --- 0.40043 0.40621 0.40938 0.41190 0.42260 Eigenvalues --- 0.44638 0.61207 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.65986 0.59031 -0.18430 -0.15216 -0.14836 R12 D16 D14 R15 D49 1 0.11579 -0.11299 0.10433 0.09391 0.08549 RFO step: Lambda0=4.011709051D-04 Lambda=-2.73739992D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.04620185 RMS(Int)= 0.00169952 Iteration 2 RMS(Cart)= 0.00140426 RMS(Int)= 0.00082457 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00082456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.13616 -0.00521 0.00000 -0.09620 -0.09608 4.04008 R2 2.60129 -0.00010 0.00000 0.02054 0.02181 2.62311 R3 2.08701 0.00058 0.00000 -0.00133 -0.00133 2.08568 R4 2.06621 0.00068 0.00000 0.00276 0.00276 2.06896 R5 2.62170 -0.00617 0.00000 0.00359 0.00338 2.62507 R6 2.06250 0.00077 0.00000 0.00279 0.00279 2.06529 R7 2.10576 0.00047 0.00000 -0.00930 -0.00923 2.09653 R8 2.08663 0.00068 0.00000 -0.00085 -0.00085 2.08577 R9 2.06658 0.00073 0.00000 0.00304 0.00304 2.06962 R10 4.11149 -0.00460 0.00000 -0.09202 -0.09137 4.02012 R11 2.06953 0.00034 0.00000 0.00184 0.00184 2.07138 R12 2.68038 0.00383 0.00000 -0.00909 -0.00999 2.67039 R13 2.06867 -0.00010 0.00000 0.00364 0.00364 2.07231 R14 2.65045 -0.02006 0.00000 -0.07949 -0.08009 2.57035 R15 2.67489 0.02253 0.00000 0.20264 0.20226 2.87716 R16 2.06194 0.00038 0.00000 0.00530 0.00530 2.06724 R17 2.10455 0.00156 0.00000 -0.00771 -0.00815 2.09640 A1 1.86446 0.00183 0.00000 0.01454 0.01369 1.87815 A2 1.59042 -0.00243 0.00000 -0.00076 -0.00059 1.58983 A3 1.66408 -0.00398 0.00000 -0.03881 -0.03886 1.62522 A4 2.00325 -0.00005 0.00000 0.01434 0.01410 2.01735 A5 2.19785 0.00155 0.00000 -0.02005 -0.01990 2.17795 A6 1.97804 0.00058 0.00000 0.02014 0.01993 1.99796 A7 1.66977 -0.00209 0.00000 0.01616 0.01614 1.68591 A8 1.82375 -0.00039 0.00000 -0.01591 -0.01464 1.80912 A9 1.62970 -0.00350 0.00000 -0.05282 -0.05435 1.57536 A10 2.18861 0.00251 0.00000 -0.01813 -0.01897 2.16964 A11 1.98904 -0.00043 0.00000 0.03818 0.03903 2.02806 A12 2.00333 0.00057 0.00000 0.00490 0.00364 2.00698 A13 2.00545 0.00054 0.00000 0.01491 0.01485 2.02031 A14 2.19467 0.00081 0.00000 -0.02261 -0.02272 2.17195 A15 1.86320 0.00204 0.00000 0.00254 0.00221 1.86540 A16 1.97981 0.00055 0.00000 0.01982 0.01977 1.99958 A17 1.58728 -0.00340 0.00000 -0.00078 -0.00086 1.58642 A18 1.66695 -0.00298 0.00000 -0.02182 -0.02200 1.64495 A19 2.14962 -0.00200 0.00000 -0.01342 -0.01337 2.13626 A20 2.02435 0.00309 0.00000 0.01524 0.01491 2.03926 A21 2.10521 -0.00125 0.00000 -0.00341 -0.00327 2.10194 A22 2.10789 -0.00192 0.00000 -0.00879 -0.00847 2.09942 A23 2.02173 0.00538 0.00000 0.01714 0.01643 2.03816 A24 2.14952 -0.00361 0.00000 -0.00967 -0.00934 2.14018 A25 2.15317 -0.00413 0.00000 -0.05820 -0.05833 2.09484 A26 1.67876 -0.00045 0.00000 0.03273 0.03328 1.71204 A27 1.81976 -0.00046 0.00000 -0.02617 -0.02547 1.79429 A28 1.63562 -0.00475 0.00000 -0.05904 -0.06069 1.57493 A29 2.18781 0.00049 0.00000 -0.01889 -0.01933 2.16849 A30 1.97995 0.00182 0.00000 0.05119 0.05173 2.03168 A31 2.00785 0.00031 0.00000 -0.00660 -0.00819 1.99965 A32 2.14953 -0.00225 0.00000 -0.03222 -0.03334 2.11619 D1 -1.07897 0.00562 0.00000 0.03482 0.03477 -1.04420 D2 2.95584 0.00389 0.00000 0.05320 0.05371 3.00955 D3 0.91945 0.00449 0.00000 0.06801 0.06829 0.98774 D4 0.95173 0.00504 0.00000 0.05223 0.05198 1.00371 D5 -1.29664 0.00331 0.00000 0.07061 0.07092 -1.22573 D6 2.95016 0.00391 0.00000 0.08542 0.08549 3.03565 D7 2.93374 0.00511 0.00000 0.07000 0.06984 3.00357 D8 0.68536 0.00337 0.00000 0.08838 0.08877 0.77414 D9 -1.35102 0.00397 0.00000 0.10319 0.10335 -1.24768 D10 1.74876 -0.00180 0.00000 0.01647 0.01650 1.76526 D11 -1.89939 0.00271 0.00000 0.05103 0.05101 -1.84838 D12 0.01854 0.00090 0.00000 0.01040 0.01064 0.02919 D13 0.01508 0.00011 0.00000 0.00434 0.00438 0.01946 D14 2.65011 0.00461 0.00000 0.03891 0.03889 2.68900 D15 -1.71514 0.00280 0.00000 -0.00172 -0.00148 -1.71662 D16 -2.61746 -0.00473 0.00000 -0.03543 -0.03545 -2.65291 D17 0.01758 -0.00022 0.00000 -0.00087 -0.00095 0.01663 D18 1.93552 -0.00203 0.00000 -0.04150 -0.04131 1.89420 D19 -1.86053 -0.00076 0.00000 -0.01284 -0.01364 -1.87418 D20 1.18532 -0.00266 0.00000 -0.03197 -0.03245 1.15287 D21 0.09908 -0.00194 0.00000 -0.02752 -0.02709 0.07199 D22 -3.13825 -0.00385 0.00000 -0.04665 -0.04590 3.09903 D23 2.74276 0.00412 0.00000 0.03242 0.03340 2.77616 D24 -0.49457 0.00222 0.00000 0.01329 0.01459 -0.47998 D25 -1.17562 -0.00156 0.00000 -0.04440 -0.04076 -1.21639 D26 0.53011 -0.00551 0.00000 -0.04616 -0.04508 0.48503 D27 -3.05464 0.00051 0.00000 -0.00101 0.00175 -3.05288 D28 1.03786 -0.00365 0.00000 -0.02494 -0.02520 1.01266 D29 -2.99547 -0.00346 0.00000 -0.04094 -0.04161 -3.03707 D30 -0.95325 -0.00475 0.00000 -0.07198 -0.07144 -1.02468 D31 -0.99388 -0.00340 0.00000 -0.04087 -0.04100 -1.03487 D32 1.25598 -0.00321 0.00000 -0.05687 -0.05740 1.19858 D33 -2.98498 -0.00450 0.00000 -0.08791 -0.08724 -3.07222 D34 -2.97749 -0.00340 0.00000 -0.05942 -0.05955 -3.03705 D35 -0.72763 -0.00321 0.00000 -0.07542 -0.07596 -0.80360 D36 1.31459 -0.00449 0.00000 -0.10646 -0.10579 1.20879 D37 -3.04639 0.00193 0.00000 0.01777 0.01768 -3.02871 D38 0.00157 -0.00007 0.00000 0.00214 0.00246 0.00403 D39 0.00208 0.00002 0.00000 -0.00146 -0.00136 0.00072 D40 3.05004 -0.00197 0.00000 -0.01709 -0.01659 3.03346 D41 -1.19084 0.00298 0.00000 0.02551 0.02562 -1.16521 D42 3.13093 0.00374 0.00000 0.04049 0.03981 -3.11245 D43 0.49825 -0.00215 0.00000 -0.01660 -0.01733 0.48092 D44 1.85465 0.00105 0.00000 0.00957 0.01011 1.86476 D45 -0.10676 0.00181 0.00000 0.02455 0.02429 -0.08247 D46 -2.73945 -0.00408 0.00000 -0.03254 -0.03284 -2.77229 D47 0.01560 -0.00035 0.00000 0.00264 0.00275 0.01835 D48 1.17150 0.00185 0.00000 0.04734 0.04397 1.21547 D49 -0.54565 0.00423 0.00000 0.03123 0.03042 -0.51523 D50 3.04999 -0.00103 0.00000 -0.01368 -0.01559 3.03440 Item Value Threshold Converged? Maximum Force 0.022528 0.000450 NO RMS Force 0.004185 0.000300 NO Maximum Displacement 0.172962 0.001800 NO RMS Displacement 0.046386 0.001200 NO Predicted change in Energy=-1.365124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536044 -2.824691 -0.016198 2 6 0 1.591317 -2.948782 0.155916 3 6 0 -0.879830 -1.479851 -0.013677 4 1 0 -0.504995 -3.306860 -1.008513 5 1 0 -0.703580 -3.513813 0.817909 6 1 0 -1.104136 -1.040315 -1.000968 7 1 0 -1.343358 -0.960569 0.831868 8 6 0 1.886670 -2.238624 -1.000857 9 1 0 2.275323 -2.722842 -1.904169 10 6 0 1.530622 -0.871221 -1.018498 11 1 0 1.639875 -0.283070 -1.937581 12 1 0 1.777639 -4.017669 0.287093 13 1 0 1.554668 -2.360571 1.095868 14 6 0 0.936426 -0.378202 0.101294 15 1 0 0.588020 0.653042 0.210131 16 1 0 1.187783 -0.883437 1.056413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.137916 0.000000 3 C 1.388088 2.879771 0.000000 4 H 1.103694 2.424590 2.113802 0.000000 5 H 1.094848 2.454393 2.204450 1.848806 0.000000 6 H 2.115773 3.499441 1.103744 2.344408 3.096280 7 H 2.201345 3.608630 1.095198 3.097569 2.632217 8 C 2.680032 1.389129 3.033773 2.619398 3.412244 9 H 3.388007 2.182398 3.882521 2.978832 4.112080 10 C 3.015255 2.387298 2.681487 3.174299 3.917569 11 H 3.858260 3.389853 3.388599 3.821902 4.849970 12 H 2.620746 1.092906 3.686885 2.719239 2.586906 13 H 2.413125 1.109434 2.816653 3.092910 2.550865 14 C 2.857845 2.653252 2.127353 3.447666 3.610431 15 H 3.661881 3.739342 2.598828 4.284927 4.404578 16 H 2.809011 2.288970 2.403294 3.605883 3.248541 6 7 8 9 10 6 H 0.000000 7 H 1.850101 0.000000 8 C 3.221935 3.927516 0.000000 9 H 3.881676 4.866863 1.096125 0.000000 10 C 2.640237 3.419298 1.413108 2.183459 0.000000 11 H 2.996708 4.126564 2.182327 2.521388 1.096618 12 H 4.339166 4.402642 2.199023 2.593432 3.415512 13 H 3.634423 3.229280 2.126347 3.106574 2.586365 14 C 2.411902 2.463799 2.361964 3.363311 1.360173 15 H 2.682837 2.592397 3.393334 4.325951 2.172879 16 H 3.083881 2.542252 2.560729 3.651191 2.103079 11 12 13 14 15 11 H 0.000000 12 H 4.349181 0.000000 13 H 3.677646 1.857366 0.000000 14 C 2.158912 3.740037 2.302430 0.000000 15 H 2.568146 4.820441 3.286457 1.093936 0.000000 16 H 3.086879 3.280731 1.522526 1.109367 1.853827 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 -1.438295 0.720997 0.259038 2 6 0 0.438385 1.328074 -0.565714 3 6 0 -1.479802 -0.666208 0.232082 4 1 0 -1.179854 1.171280 1.232996 5 1 0 -2.010338 1.376078 -0.406039 6 1 0 -1.269078 -1.171048 1.190718 7 1 0 -2.080286 -1.254433 -0.469964 8 6 0 1.239363 0.672929 0.361054 9 1 0 1.797225 1.208532 1.137848 10 6 0 1.197873 -0.739556 0.354762 11 1 0 1.723678 -1.311766 1.128503 12 1 0 0.347200 2.414471 -0.642329 13 1 0 0.213893 0.771890 -1.499045 14 6 0 0.380798 -1.324550 -0.561885 15 1 0 0.235468 -2.404654 -0.656489 16 1 0 0.192165 -0.750466 -1.492229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5315182 3.8236582 2.5669875 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 143.0419067164 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) = 0.127022743369 A.U. after 14 cycles Convg = 0.4959D-08 -V/T = 1.0059 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 -0.004847160 0.008004286 -0.004983274 2 6 0.005849793 0.000375606 -0.008254705 3 6 -0.000842077 -0.010744898 -0.004662492 4 1 0.001370889 -0.003675486 0.001815996 5 1 0.002338003 0.003870658 0.003919926 6 1 -0.000274808 0.003810077 0.001877858 7 1 0.003960000 -0.002026335 0.003490267 8 6 0.000356560 -0.001896259 0.006000882 9 1 -0.000877177 -0.000663618 -0.000297979 10 6 0.014076808 -0.013948001 -0.020045526 11 1 -0.000597897 -0.000148217 -0.001497671 12 1 -0.001426487 -0.001464011 -0.004356807 13 1 0.001165487 -0.019877418 0.004242832 14 6 -0.008884888 0.019196436 0.020903105 15 1 -0.002594831 0.001129911 -0.003443076 16 1 -0.008772215 0.018057269 0.005290664 ------------------------------------------------------------------- Cartesian Forces: Max 0.020903105 RMS 0.007995385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027785524 RMS 0.004001865 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 --- -0.10647 -0.00412 -0.00027 0.00041 0.00472 Eigenvalues --- 0.01066 0.01309 0.01511 0.01950 0.02251 Eigenvalues --- 0.02561 0.02812 0.02967 0.03473 0.03664 Eigenvalues --- 0.03864 0.04164 0.04195 0.04747 0.05189 Eigenvalues --- 0.05428 0.06485 0.07848 0.08627 0.08737 Eigenvalues --- 0.08952 0.16101 0.17185 0.22730 0.30148 Eigenvalues --- 0.32681 0.33551 0.36536 0.38610 0.38774 Eigenvalues --- 0.40064 0.40623 0.41017 0.41241 0.42260 Eigenvalues --- 0.44845 0.61554 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.66100 0.59231 -0.18391 -0.16776 -0.14442 R12 D16 D14 D49 D46 1 0.11779 -0.11171 0.10280 0.08341 -0.08222 RFO step: Lambda0=8.829307669D-06 Lambda=-2.67726793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.04422869 RMS(Int)= 0.00178378 Iteration 2 RMS(Cart)= 0.00148579 RMS(Int)= 0.00055223 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00055222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04008 0.00004 0.00000 0.06333 0.06411 4.10419 R2 2.62311 -0.00527 0.00000 -0.00596 -0.00529 2.61782 R3 2.08568 0.00001 0.00000 -0.00243 -0.00243 2.08325 R4 2.06896 0.00019 0.00000 0.00391 0.00391 2.07288 R5 2.62507 -0.00339 0.00000 -0.03709 -0.03793 2.58715 R6 2.06529 0.00067 0.00000 0.00392 0.00392 2.06921 R7 2.09653 0.00423 0.00000 -0.00444 -0.00450 2.09203 R8 2.08577 -0.00011 0.00000 -0.00114 -0.00114 2.08463 R9 2.06962 0.00006 0.00000 0.00504 0.00504 2.07466 R10 4.02012 0.00050 0.00000 -0.11022 -0.11059 3.90952 R11 2.07138 0.00023 0.00000 0.00415 0.00415 2.07553 R12 2.67039 0.00203 0.00000 -0.02342 -0.02415 2.64623 R13 2.07231 0.00112 0.00000 0.00078 0.00078 2.07308 R14 2.57035 0.02779 0.00000 0.09630 0.09646 2.66682 R15 2.87716 0.01903 0.00000 0.20071 0.20075 3.07791 R16 2.06724 0.00155 0.00000 0.00311 0.00311 2.07035 R17 2.09640 0.00256 0.00000 -0.00940 -0.00932 2.08708 A1 1.87815 0.00320 0.00000 -0.00149 -0.00137 1.87677 A2 1.58983 -0.00297 0.00000 -0.00050 -0.00070 1.58913 A3 1.62522 -0.00145 0.00000 -0.02017 -0.02110 1.60412 A4 2.01735 0.00168 0.00000 0.03345 0.03337 2.05071 A5 2.17795 -0.00164 0.00000 -0.03630 -0.03653 2.14142 A6 1.99796 0.00040 0.00000 0.01501 0.01501 2.01297 A7 1.68591 0.00150 0.00000 0.01482 0.01499 1.70089 A8 1.80912 0.00066 0.00000 -0.00867 -0.00844 1.80068 A9 1.57536 -0.00449 0.00000 -0.05567 -0.05518 1.52018 A10 2.16964 -0.00199 0.00000 -0.02324 -0.02348 2.14616 A11 2.02806 0.00287 0.00000 0.04017 0.03978 2.06784 A12 2.00698 0.00007 0.00000 0.00410 0.00327 2.01025 A13 2.02031 0.00022 0.00000 0.02819 0.02794 2.04825 A14 2.17195 0.00004 0.00000 -0.03493 -0.03490 2.13705 A15 1.86540 0.00285 0.00000 0.02125 0.02012 1.88553 A16 1.99958 0.00032 0.00000 0.01136 0.01160 2.01118 A17 1.58642 -0.00064 0.00000 0.01789 0.01730 1.60373 A18 1.64495 -0.00355 0.00000 -0.04364 -0.04362 1.60133 A19 2.13626 -0.00213 0.00000 -0.01093 -0.01055 2.12571 A20 2.03926 0.00331 0.00000 0.01465 0.01379 2.05305 A21 2.10194 -0.00135 0.00000 -0.00490 -0.00445 2.09748 A22 2.09942 -0.00023 0.00000 0.00448 0.00435 2.10377 A23 2.03816 -0.00107 0.00000 0.00828 0.00837 2.04654 A24 2.14018 0.00111 0.00000 -0.01472 -0.01484 2.12533 A25 2.09484 0.00157 0.00000 -0.01672 -0.01679 2.07805 A26 1.71204 -0.00309 0.00000 0.02224 0.02254 1.73458 A27 1.79429 0.00166 0.00000 -0.01476 -0.01378 1.78051 A28 1.57493 -0.00207 0.00000 -0.01551 -0.01742 1.55751 A29 2.16849 0.00238 0.00000 -0.03308 -0.03371 2.13478 A30 2.03168 -0.00173 0.00000 0.02357 0.02453 2.05622 A31 1.99965 0.00069 0.00000 0.01438 0.01427 2.01393 A32 2.11619 -0.00407 0.00000 -0.06004 -0.05988 2.05631 D1 -1.04420 -0.00017 0.00000 0.02689 0.02710 -1.01709 D2 3.00955 0.00116 0.00000 0.04905 0.04944 3.05900 D3 0.98774 0.00223 0.00000 0.06102 0.06079 1.04853 D4 1.00371 0.00112 0.00000 0.06207 0.06216 1.06587 D5 -1.22573 0.00246 0.00000 0.08423 0.08450 -1.14122 D6 3.03565 0.00352 0.00000 0.09620 0.09585 3.13149 D7 3.00357 0.00126 0.00000 0.07616 0.07629 3.07986 D8 0.77414 0.00259 0.00000 0.09832 0.09863 0.87277 D9 -1.24768 0.00366 0.00000 0.11028 0.10998 -1.13770 D10 1.76526 -0.00128 0.00000 0.01947 0.01951 1.78477 D11 -1.84838 0.00020 0.00000 0.03524 0.03511 -1.81327 D12 0.02919 -0.00216 0.00000 -0.02399 -0.02415 0.00504 D13 0.01946 -0.00020 0.00000 0.00726 0.00732 0.02678 D14 2.68900 0.00129 0.00000 0.02302 0.02293 2.71193 D15 -1.71662 -0.00107 0.00000 -0.03620 -0.03633 -1.75295 D16 -2.65291 -0.00147 0.00000 -0.02832 -0.02794 -2.68085 D17 0.01663 0.00001 0.00000 -0.01255 -0.01233 0.00430 D18 1.89420 -0.00234 0.00000 -0.07177 -0.07160 1.82261 D19 -1.87418 -0.00161 0.00000 -0.02802 -0.02790 -1.90207 D20 1.15287 -0.00336 0.00000 -0.04001 -0.03962 1.11324 D21 0.07199 -0.00038 0.00000 -0.03664 -0.03632 0.03566 D22 3.09903 -0.00214 0.00000 -0.04863 -0.04805 3.05098 D23 2.77616 0.00227 0.00000 0.02126 0.02123 2.79739 D24 -0.47998 0.00051 0.00000 0.00927 0.00950 -0.47048 D25 -1.21639 0.00066 0.00000 0.00949 0.01139 -1.20499 D26 0.48503 0.00030 0.00000 0.00116 0.00136 0.48639 D27 -3.05288 0.00209 0.00000 0.04554 0.04677 -3.00611 D28 1.01266 -0.00398 0.00000 -0.02144 -0.02084 0.99182 D29 -3.03707 -0.00204 0.00000 -0.05377 -0.05353 -3.09060 D30 -1.02468 -0.00166 0.00000 -0.04452 -0.04443 -1.06912 D31 -1.03487 -0.00449 0.00000 -0.06126 -0.06106 -1.09593 D32 1.19858 -0.00254 0.00000 -0.09359 -0.09375 1.10483 D33 -3.07222 -0.00217 0.00000 -0.08434 -0.08465 3.12631 D34 -3.03705 -0.00456 0.00000 -0.07202 -0.07166 -3.10870 D35 -0.80360 -0.00262 0.00000 -0.10435 -0.10435 -0.90794 D36 1.20879 -0.00224 0.00000 -0.09510 -0.09525 1.11354 D37 -3.02871 0.00198 0.00000 0.00426 0.00419 -3.02452 D38 0.00403 0.00020 0.00000 -0.01634 -0.01634 -0.01231 D39 0.00072 0.00019 0.00000 -0.00793 -0.00779 -0.00707 D40 3.03346 -0.00158 0.00000 -0.02853 -0.02832 3.00514 D41 -1.16521 0.00364 0.00000 0.01363 0.01412 -1.15109 D42 -3.11245 0.00295 0.00000 0.02897 0.02850 -3.08394 D43 0.48092 -0.00057 0.00000 0.01166 0.01080 0.49172 D44 1.86476 0.00173 0.00000 -0.00614 -0.00535 1.85941 D45 -0.08247 0.00103 0.00000 0.00919 0.00903 -0.07344 D46 -2.77229 -0.00249 0.00000 -0.00812 -0.00867 -2.78096 D47 0.01835 0.00039 0.00000 -0.01724 -0.01652 0.00183 D48 1.21547 -0.00170 0.00000 0.04971 0.04813 1.26360 D49 -0.51523 0.00294 0.00000 0.03063 0.02973 -0.48550 D50 3.03440 -0.00076 0.00000 0.02779 0.02606 3.06046 Item Value Threshold Converged? Maximum Force 0.027786 0.000450 NO RMS Force 0.004002 0.000300 NO Maximum Displacement 0.176342 0.001800 NO RMS Displacement 0.044381 0.001200 NO Predicted change in Energy=-1.169606D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543176 -2.809501 -0.016256 2 6 0 1.618539 -2.960992 0.128459 3 6 0 -0.868050 -1.462845 -0.016158 4 1 0 -0.535011 -3.331048 -0.987451 5 1 0 -0.683709 -3.452972 0.860913 6 1 0 -1.123637 -1.002983 -0.985753 7 1 0 -1.283003 -0.957143 0.865538 8 6 0 1.922646 -2.242386 -0.996462 9 1 0 2.327259 -2.722147 -1.897810 10 6 0 1.557763 -0.890675 -1.022005 11 1 0 1.678189 -0.298018 -1.937280 12 1 0 1.788140 -4.039649 0.210386 13 1 0 1.535463 -2.422736 1.092279 14 6 0 0.890078 -0.379912 0.111510 15 1 0 0.520439 0.650353 0.158667 16 1 0 1.094467 -0.854823 1.087453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.171843 0.000000 3 C 1.385289 2.906627 0.000000 4 H 1.102406 2.453564 2.131786 0.000000 5 H 1.096919 2.465538 2.182622 1.858340 0.000000 6 H 2.130814 3.548915 1.103138 2.401328 3.099381 7 H 2.180856 3.602449 1.097865 3.102981 2.566776 8 C 2.713429 1.369058 3.058866 2.688000 3.421760 9 H 3.433260 2.159883 3.916179 3.064654 4.148565 10 C 3.017842 2.369277 2.687690 3.215015 3.890366 11 H 3.864238 3.370796 3.395713 3.872945 4.833444 12 H 2.645688 1.094979 3.707639 2.708128 2.622482 13 H 2.387294 1.107055 2.815474 3.071998 2.457568 14 C 2.823729 2.681961 2.068831 3.456559 3.533004 15 H 3.623874 3.774725 2.534576 4.275409 4.333636 16 H 2.778635 2.372819 2.332192 3.618303 3.156519 6 7 8 9 10 6 H 0.000000 7 H 1.858703 0.000000 8 C 3.288780 3.923656 0.000000 9 H 3.961825 4.877020 1.098322 0.000000 10 C 2.683996 3.411332 1.400327 2.171048 0.000000 11 H 3.041810 4.130241 2.173813 2.509830 1.097029 12 H 4.373847 4.400339 2.169039 2.543807 3.389381 13 H 3.661246 3.184826 2.131965 3.107607 2.611112 14 C 2.376395 2.371505 2.400543 3.404250 1.411218 15 H 2.597345 2.517164 3.415911 4.343668 2.201089 16 H 3.039756 2.389995 2.637027 3.730746 2.160032 11 12 13 14 15 11 H 0.000000 12 H 4.315595 0.000000 13 H 3.703110 1.859030 0.000000 14 C 2.196671 3.769612 2.356175 0.000000 15 H 2.575420 4.858587 3.368350 1.095583 0.000000 16 H 3.130459 3.375433 1.628757 1.104437 1.859491 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 -1.300613 0.942914 0.273988 2 6 0 0.684104 1.242938 -0.555342 3 6 0 -1.563286 -0.416959 0.246197 4 1 0 -0.987114 1.381204 1.235715 5 1 0 -1.745362 1.646993 -0.439947 6 1 0 -1.467167 -0.971299 1.195081 7 1 0 -2.231012 -0.872784 -0.496550 8 6 0 1.367792 0.453890 0.330261 9 1 0 2.033142 0.881623 1.092275 10 6 0 1.076090 -0.915689 0.339169 11 1 0 1.512901 -1.573683 1.100557 12 1 0 0.781833 2.333259 -0.580427 13 1 0 0.302982 0.782660 -1.487255 14 6 0 0.086625 -1.371623 -0.557838 15 1 0 -0.244124 -2.415769 -0.583647 16 1 0 -0.060351 -0.805039 -1.494407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394141 3.8017356 2.5414312 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 142.8575565965 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) = 0.120630804537 A.U. after 15 cycles Convg = 0.3518D-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 0.000882590 0.000417250 -0.002867617 2 6 -0.005969452 -0.014697960 0.012844811 3 6 0.002083189 -0.000852606 -0.003567216 4 1 0.001133690 -0.001988262 0.002248220 5 1 0.001922878 0.002124811 0.001343866 6 1 -0.001663698 0.001722257 0.001480459 7 1 -0.000321364 -0.001941949 0.001654388 8 6 0.003385570 0.009029783 -0.010956876 9 1 -0.000053240 -0.000155905 -0.000707674 10 6 -0.010055308 0.012426299 0.020365110 11 1 -0.000869650 0.000562580 0.001053934 12 1 -0.001034733 -0.000997142 -0.002021500 13 1 0.003015939 -0.014541930 0.002652270 14 6 0.009439792 -0.004607805 -0.023572662 15 1 0.000242010 0.000008838 -0.003077919 16 1 -0.002138213 0.013491742 0.003128405 ------------------------------------------------------------------- Cartesian Forces: Max 0.023572662 RMS 0.007173698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022148292 RMS 0.003566670 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10638 -0.00728 0.00035 0.00164 0.00470 Eigenvalues --- 0.01076 0.01338 0.01540 0.01955 0.02271 Eigenvalues --- 0.02677 0.02866 0.02972 0.03515 0.03652 Eigenvalues --- 0.03841 0.04156 0.04162 0.04736 0.05254 Eigenvalues --- 0.05401 0.06499 0.07893 0.08590 0.08634 Eigenvalues --- 0.08934 0.16032 0.17685 0.24473 0.31837 Eigenvalues --- 0.32983 0.34111 0.38257 0.38622 0.38781 Eigenvalues --- 0.40140 0.40632 0.41144 0.41821 0.42273 Eigenvalues --- 0.45192 0.61562 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.65664 0.59421 -0.18464 -0.16405 -0.14674 R12 D16 D14 R15 D46 1 0.11612 -0.11314 0.10419 0.08754 -0.08372 RFO step: Lambda0=3.862356522D-05 Lambda=-1.82222331D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.04158698 RMS(Int)= 0.00140845 Iteration 2 RMS(Cart)= 0.00129760 RMS(Int)= 0.00049273 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00049273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10419 -0.00442 0.00000 0.04088 0.04137 4.14556 R2 2.61782 0.00117 0.00000 -0.00039 -0.00050 2.61732 R3 2.08325 -0.00103 0.00000 -0.00706 -0.00706 2.07619 R4 2.07288 -0.00042 0.00000 0.00246 0.00246 2.07533 R5 2.58715 0.01562 0.00000 0.08144 0.08166 2.66880 R6 2.06921 0.00067 0.00000 -0.00137 -0.00137 2.06784 R7 2.09203 0.00019 0.00000 -0.00529 -0.00460 2.08743 R8 2.08463 -0.00020 0.00000 -0.00202 -0.00202 2.08261 R9 2.07466 0.00056 0.00000 0.00801 0.00801 2.08268 R10 3.90952 0.00173 0.00000 -0.09329 -0.09386 3.81567 R11 2.07553 0.00063 0.00000 0.00095 0.00095 2.07648 R12 2.64623 0.00603 0.00000 -0.01372 -0.01408 2.63215 R13 2.07308 -0.00067 0.00000 0.00230 0.00230 2.07539 R14 2.66682 -0.02215 0.00000 -0.05450 -0.05507 2.61175 R15 3.07791 0.01372 0.00000 0.20316 0.20360 3.28151 R16 2.07035 -0.00021 0.00000 0.00648 0.00648 2.07683 R17 2.08708 0.00447 0.00000 -0.00452 -0.00481 2.08228 A1 1.87677 0.00207 0.00000 0.03198 0.03236 1.90913 A2 1.58913 -0.00026 0.00000 -0.01771 -0.01939 1.56974 A3 1.60412 -0.00295 0.00000 -0.05791 -0.05811 1.54601 A4 2.05071 -0.00050 0.00000 0.04745 0.04747 2.09818 A5 2.14142 0.00106 0.00000 -0.03614 -0.03615 2.10526 A6 2.01297 -0.00015 0.00000 0.00690 0.00583 2.01880 A7 1.70089 -0.00390 0.00000 -0.03712 -0.03757 1.66332 A8 1.80068 0.00073 0.00000 0.00230 0.00117 1.80185 A9 1.52018 0.00187 0.00000 -0.00359 -0.00244 1.51774 A10 2.14616 0.00330 0.00000 -0.02339 -0.02418 2.12198 A11 2.06784 -0.00349 0.00000 0.00574 0.00565 2.07349 A12 2.01025 0.00055 0.00000 0.03378 0.03350 2.04374 A13 2.04825 0.00107 0.00000 0.03624 0.03636 2.08461 A14 2.13705 -0.00144 0.00000 -0.05674 -0.05698 2.08007 A15 1.88553 0.00089 0.00000 -0.01151 -0.01216 1.87337 A16 2.01118 -0.00005 0.00000 0.01002 0.00984 2.02102 A17 1.60373 -0.00145 0.00000 0.03683 0.03678 1.64051 A18 1.60133 0.00141 0.00000 0.00399 0.00282 1.60415 A19 2.12571 0.00060 0.00000 -0.01835 -0.01857 2.10713 A20 2.05305 -0.00076 0.00000 0.01735 0.01766 2.07071 A21 2.09748 0.00006 0.00000 -0.00036 -0.00051 2.09697 A22 2.10377 -0.00105 0.00000 0.00064 0.00081 2.10458 A23 2.04654 0.00453 0.00000 0.01307 0.01259 2.05913 A24 2.12533 -0.00359 0.00000 -0.01518 -0.01493 2.11041 A25 2.07805 -0.00382 0.00000 -0.06119 -0.05989 2.01816 A26 1.73458 0.00075 0.00000 0.03032 0.03100 1.76558 A27 1.78051 0.00135 0.00000 -0.01735 -0.01722 1.76329 A28 1.55751 -0.00189 0.00000 0.01201 0.01045 1.56796 A29 2.13478 -0.00202 0.00000 -0.04670 -0.04658 2.08819 A30 2.05622 0.00183 0.00000 0.02344 0.02271 2.07892 A31 2.01393 0.00016 0.00000 0.01538 0.01584 2.02976 A32 2.05631 0.00141 0.00000 -0.00983 -0.01033 2.04598 D1 -1.01709 0.00443 0.00000 0.04433 0.04366 -0.97343 D2 3.05900 0.00213 0.00000 0.08322 0.08299 -3.14120 D3 1.04853 0.00109 0.00000 0.04920 0.04904 1.09757 D4 1.06587 0.00421 0.00000 0.09473 0.09381 1.15968 D5 -1.14122 0.00191 0.00000 0.13361 0.13314 -1.00808 D6 3.13149 0.00087 0.00000 0.09960 0.09919 -3.05250 D7 3.07986 0.00395 0.00000 0.09873 0.09879 -3.10453 D8 0.87277 0.00164 0.00000 0.13762 0.13813 1.01089 D9 -1.13770 0.00061 0.00000 0.10360 0.10417 -1.03353 D10 1.78477 0.00168 0.00000 0.05382 0.05391 1.83867 D11 -1.81327 0.00067 0.00000 0.03165 0.03138 -1.78189 D12 0.00504 0.00243 0.00000 0.00011 -0.00014 0.00490 D13 0.02678 0.00098 0.00000 0.03634 0.03604 0.06282 D14 2.71193 -0.00003 0.00000 0.01417 0.01351 2.72543 D15 -1.75295 0.00173 0.00000 -0.01737 -0.01801 -1.77096 D16 -2.68085 -0.00006 0.00000 -0.01446 -0.01416 -2.69501 D17 0.00430 -0.00106 0.00000 -0.03663 -0.03669 -0.03239 D18 1.82261 0.00069 0.00000 -0.06817 -0.06821 1.75440 D19 -1.90207 -0.00007 0.00000 -0.02679 -0.02640 -1.92847 D20 1.11324 -0.00097 0.00000 -0.03900 -0.03862 1.07463 D21 0.03566 -0.00077 0.00000 -0.06067 -0.06021 -0.02454 D22 3.05098 -0.00167 0.00000 -0.07288 -0.07242 2.97856 D23 2.79739 0.00039 0.00000 -0.00327 -0.00372 2.79368 D24 -0.47048 -0.00051 0.00000 -0.01548 -0.01593 -0.48641 D25 -1.20499 0.00132 0.00000 0.04928 0.04877 -1.15622 D26 0.48639 -0.00215 0.00000 0.00519 0.00464 0.49104 D27 -3.00611 -0.00040 0.00000 0.04646 0.04658 -2.95954 D28 0.99182 0.00055 0.00000 0.00724 0.00743 0.99926 D29 -3.09060 -0.00087 0.00000 -0.03797 -0.03766 -3.12826 D30 -1.06912 -0.00102 0.00000 -0.02096 -0.02068 -1.08979 D31 -1.09593 -0.00022 0.00000 -0.04364 -0.04360 -1.13953 D32 1.10483 -0.00164 0.00000 -0.08885 -0.08869 1.01614 D33 3.12631 -0.00180 0.00000 -0.07184 -0.07171 3.05460 D34 -3.10870 -0.00018 0.00000 -0.05569 -0.05589 3.11859 D35 -0.90794 -0.00160 0.00000 -0.10091 -0.10098 -1.00892 D36 1.11354 -0.00175 0.00000 -0.08390 -0.08400 1.02954 D37 -3.02452 0.00092 0.00000 -0.00294 -0.00264 -3.02716 D38 -0.01231 -0.00027 0.00000 -0.01665 -0.01626 -0.02856 D39 -0.00707 0.00008 0.00000 -0.01633 -0.01616 -0.02323 D40 3.00514 -0.00111 0.00000 -0.03004 -0.02978 2.97537 D41 -1.15109 0.00218 0.00000 -0.00661 -0.00655 -1.15764 D42 -3.08394 0.00078 0.00000 0.01219 0.01216 -3.07178 D43 0.49172 0.00079 0.00000 0.02837 0.02820 0.51992 D44 1.85941 0.00119 0.00000 -0.01921 -0.01896 1.84045 D45 -0.07344 -0.00021 0.00000 -0.00041 -0.00025 -0.07369 D46 -2.78096 -0.00020 0.00000 0.01576 0.01579 -2.76517 D47 0.00183 -0.00044 0.00000 -0.01479 -0.01432 -0.01249 D48 1.26360 -0.00172 0.00000 0.03181 0.03236 1.29595 D49 -0.48550 -0.00172 0.00000 -0.01088 -0.01113 -0.49662 D50 3.06046 -0.00113 0.00000 0.01981 0.01990 3.08036 Item Value Threshold Converged? Maximum Force 0.022148 0.000450 NO RMS Force 0.003567 0.000300 NO Maximum Displacement 0.157924 0.001800 NO RMS Displacement 0.041791 0.001200 NO Predicted change in Energy=-8.672255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539092 -2.782660 -0.023366 2 6 0 1.636451 -3.006404 0.148142 3 6 0 -0.862782 -1.436104 -0.040861 4 1 0 -0.523584 -3.359806 -0.958107 5 1 0 -0.644814 -3.371504 0.897595 6 1 0 -1.162240 -0.963282 -0.990241 7 1 0 -1.258274 -0.966608 0.874450 8 6 0 1.937989 -2.225818 -0.989517 9 1 0 2.346065 -2.690983 -1.897546 10 6 0 1.554524 -0.886821 -1.001260 11 1 0 1.675756 -0.278785 -1.907762 12 1 0 1.777207 -4.091560 0.152274 13 1 0 1.551458 -2.506305 1.129399 14 6 0 0.865168 -0.400145 0.093306 15 1 0 0.491811 0.633472 0.084970 16 1 0 1.050756 -0.844164 1.084555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.193733 0.000000 3 C 1.385024 2.957655 0.000000 4 H 1.098671 2.452434 2.158013 0.000000 5 H 1.098218 2.428816 2.161939 1.859694 0.000000 6 H 2.152509 3.647319 1.102070 2.480371 3.103415 7 H 2.149730 3.614931 1.102105 3.102487 2.482014 8 C 2.716515 1.412270 3.060705 2.710398 3.397744 9 H 3.441669 2.188123 3.913910 3.092694 4.149853 10 C 2.988932 2.412565 2.658467 3.230487 3.823139 11 H 3.837433 3.415874 3.356915 3.902772 4.777027 12 H 2.666329 1.094255 3.749438 2.657451 2.634420 13 H 2.403257 1.104621 2.888493 3.064628 2.371901 14 C 2.768021 2.718542 2.019164 3.434195 3.428688 15 H 3.569937 3.816135 2.476671 4.250330 4.241711 16 H 2.740962 2.428001 2.297516 3.602703 3.049158 6 7 8 9 10 6 H 0.000000 7 H 1.867165 0.000000 8 C 3.347450 3.908463 0.000000 9 H 4.014518 4.862992 1.098827 0.000000 10 C 2.717862 3.381788 1.392874 2.164455 0.000000 11 H 3.060164 4.101504 2.168612 2.503621 1.098249 12 H 4.442050 4.415994 2.193292 2.546954 3.413295 13 H 3.773321 3.214073 2.172069 3.134948 2.676276 14 C 2.366766 2.332397 2.378346 3.377052 1.382078 15 H 2.538028 2.499267 3.379569 4.291925 2.149545 16 H 3.035839 2.321801 2.645359 3.739183 2.146212 11 12 13 14 15 11 H 0.000000 12 H 4.334893 0.000000 13 H 3.768507 1.875838 0.000000 14 C 2.162418 3.802872 2.445485 0.000000 15 H 2.490967 4.897213 3.474462 1.099012 0.000000 16 H 3.108736 3.455786 1.736499 1.101894 1.869491 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 -1.162637 1.075746 0.292442 2 6 0 0.864527 1.200621 -0.536702 3 6 0 -1.599085 -0.237815 0.243839 4 1 0 -0.801161 1.503685 1.237578 5 1 0 -1.487665 1.801612 -0.464895 6 1 0 -1.636798 -0.830764 1.172035 7 1 0 -2.303092 -0.541157 -0.547990 8 6 0 1.422342 0.241894 0.337479 9 1 0 2.135564 0.541354 1.117902 10 6 0 0.928345 -1.059994 0.303548 11 1 0 1.261642 -1.803491 1.039941 12 1 0 1.105742 2.264410 -0.449747 13 1 0 0.430735 0.859627 -1.493643 14 6 0 -0.110674 -1.336832 -0.564750 15 1 0 -0.565385 -2.337363 -0.566879 16 1 0 -0.196488 -0.759628 -1.499438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5246778 3.8284874 2.5375658 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 142.8544342739 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) = 0.117426254395 A.U. after 14 cycles Convg = 0.5822D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008547084 -0.006963976 0.000865103 2 6 -0.005469341 0.017335871 -0.027106478 3 6 0.003979743 0.003648826 0.000267501 4 1 -0.000625742 -0.000228038 0.000485461 5 1 -0.000596821 -0.000061908 0.000118084 6 1 -0.001417612 -0.000253148 0.001099496 7 1 -0.002598426 -0.000053353 -0.000806662 8 6 -0.002462451 -0.019746479 0.022010480 9 1 -0.000042397 -0.000612437 0.001046084 10 6 0.007319556 -0.004666126 -0.005814580 11 1 0.000406885 -0.000232742 -0.000639060 12 1 0.000266703 0.000814427 -0.000744485 13 1 0.003894543 -0.010673741 -0.000179107 14 6 -0.011631834 0.010626709 0.003331803 15 1 0.000071428 0.000689299 0.001473742 16 1 0.000358682 0.010376816 0.004592618 ------------------------------------------------------------------- Cartesian Forces: Max 0.027106478 RMS 0.007557380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026511385 RMS 0.003625891 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10667 -0.00625 -0.00018 0.00243 0.00535 Eigenvalues --- 0.01089 0.01335 0.01540 0.01959 0.02261 Eigenvalues --- 0.02658 0.02840 0.02956 0.03584 0.03657 Eigenvalues --- 0.03816 0.04149 0.04241 0.04737 0.05213 Eigenvalues --- 0.05390 0.06654 0.07889 0.08515 0.08652 Eigenvalues --- 0.08911 0.15958 0.18010 0.27385 0.32151 Eigenvalues --- 0.33190 0.35366 0.38579 0.38751 0.38956 Eigenvalues --- 0.40139 0.40633 0.41173 0.42243 0.43169 Eigenvalues --- 0.45359 0.61508 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.66506 -0.58794 0.18578 0.16366 0.14528 R12 D16 D14 D46 D49 1 -0.11708 0.11199 -0.10328 0.08576 -0.08361 RFO step: Lambda0=4.923755900D-05 Lambda=-1.62004301D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.04557013 RMS(Int)= 0.00123156 Iteration 2 RMS(Cart)= 0.00120137 RMS(Int)= 0.00037534 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00037534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14556 -0.00659 0.00000 -0.14792 -0.14819 3.99737 R2 2.61732 0.00572 0.00000 0.00689 0.00652 2.62383 R3 2.07619 -0.00030 0.00000 -0.00478 -0.00478 2.07141 R4 2.07533 0.00019 0.00000 0.00315 0.00315 2.07848 R5 2.66880 -0.02651 0.00000 -0.06998 -0.06990 2.59891 R6 2.06784 -0.00078 0.00000 0.00460 0.00460 2.07244 R7 2.08743 0.00092 0.00000 -0.01424 -0.01450 2.07293 R8 2.08261 -0.00067 0.00000 -0.00288 -0.00288 2.07974 R9 2.08268 0.00024 0.00000 0.00457 0.00457 2.08725 R10 3.81567 0.00034 0.00000 0.11487 0.11491 3.93058 R11 2.07648 -0.00062 0.00000 0.00180 0.00180 2.07829 R12 2.63215 0.00514 0.00000 0.00384 0.00386 2.63601 R13 2.07539 0.00044 0.00000 0.00104 0.00104 2.07643 R14 2.61175 0.01167 0.00000 0.01401 0.01394 2.62569 R15 3.28151 0.00940 0.00000 0.16491 0.16526 3.44676 R16 2.07683 0.00061 0.00000 0.00146 0.00146 2.07829 R17 2.08228 0.00220 0.00000 0.00849 0.00904 2.09131 A1 1.90913 0.00069 0.00000 0.01481 0.01417 1.92330 A2 1.56974 -0.00157 0.00000 -0.01102 -0.01129 1.55845 A3 1.54601 0.00150 0.00000 -0.02722 -0.02714 1.51887 A4 2.09818 -0.00004 0.00000 0.03665 0.03669 2.13487 A5 2.10526 -0.00013 0.00000 -0.03491 -0.03486 2.07041 A6 2.01880 -0.00007 0.00000 0.00662 0.00632 2.02512 A7 1.66332 0.00364 0.00000 0.04277 0.04328 1.70660 A8 1.80185 -0.00115 0.00000 -0.05819 -0.05828 1.74357 A9 1.51774 -0.00030 0.00000 0.01867 0.01692 1.53466 A10 2.12198 -0.00200 0.00000 -0.03953 -0.03915 2.08283 A11 2.07349 0.00209 0.00000 0.03081 0.02980 2.10328 A12 2.04374 -0.00071 0.00000 0.00985 0.01039 2.05414 A13 2.08461 -0.00189 0.00000 0.01542 0.01510 2.09971 A14 2.08007 0.00184 0.00000 -0.03176 -0.03172 2.04835 A15 1.87337 -0.00008 0.00000 -0.00596 -0.00630 1.86706 A16 2.02102 -0.00066 0.00000 0.00481 0.00471 2.02573 A17 1.64051 0.00199 0.00000 0.03604 0.03591 1.67642 A18 1.60415 -0.00039 0.00000 -0.00411 -0.00442 1.59973 A19 2.10713 -0.00296 0.00000 -0.00077 -0.00083 2.10631 A20 2.07071 0.00373 0.00000 0.00382 0.00401 2.07472 A21 2.09697 -0.00081 0.00000 -0.00371 -0.00382 2.09315 A22 2.10458 -0.00070 0.00000 -0.01051 -0.01049 2.09409 A23 2.05913 -0.00033 0.00000 0.01234 0.01236 2.07148 A24 2.11041 0.00093 0.00000 -0.00373 -0.00386 2.10655 A25 2.01816 0.00248 0.00000 -0.01765 -0.01787 2.00029 A26 1.76558 -0.00353 0.00000 -0.02805 -0.02835 1.73723 A27 1.76329 0.00195 0.00000 0.02284 0.02242 1.78571 A28 1.56796 0.00171 0.00000 -0.01617 -0.01499 1.55298 A29 2.08819 0.00387 0.00000 -0.01399 -0.01382 2.07437 A30 2.07892 -0.00380 0.00000 0.02216 0.02183 2.10075 A31 2.02976 -0.00026 0.00000 0.00229 0.00210 2.03187 A32 2.04598 -0.00531 0.00000 -0.06239 -0.06108 1.98489 D1 -0.97343 -0.00055 0.00000 0.01094 0.01059 -0.96284 D2 -3.14120 0.00062 0.00000 0.05393 0.05387 -3.08732 D3 1.09757 0.00149 0.00000 0.04290 0.04300 1.14057 D4 1.15968 -0.00110 0.00000 0.04931 0.04890 1.20858 D5 -1.00808 0.00008 0.00000 0.09229 0.09219 -0.91590 D6 -3.05250 0.00095 0.00000 0.08127 0.08131 -2.97119 D7 -3.10453 -0.00114 0.00000 0.05660 0.05646 -3.04807 D8 1.01089 0.00003 0.00000 0.09958 0.09974 1.11063 D9 -1.03353 0.00090 0.00000 0.08856 0.08887 -0.94466 D10 1.83867 -0.00127 0.00000 0.03200 0.03206 1.87074 D11 -1.78189 -0.00307 0.00000 0.00676 0.00674 -1.77516 D12 0.00490 -0.00279 0.00000 -0.01614 -0.01603 -0.01113 D13 0.06282 0.00026 0.00000 0.01830 0.01823 0.08104 D14 2.72543 -0.00154 0.00000 -0.00693 -0.00710 2.71833 D15 -1.77096 -0.00126 0.00000 -0.02983 -0.02987 -1.80083 D16 -2.69501 0.00100 0.00000 -0.00843 -0.00842 -2.70343 D17 -0.03239 -0.00080 0.00000 -0.03366 -0.03375 -0.06615 D18 1.75440 -0.00052 0.00000 -0.05656 -0.05652 1.69788 D19 -1.92847 0.00038 0.00000 0.02342 0.02342 -1.90505 D20 1.07463 -0.00006 0.00000 0.01764 0.01798 1.09261 D21 -0.02454 0.00084 0.00000 -0.03034 -0.03025 -0.05479 D22 2.97856 0.00040 0.00000 -0.03612 -0.03569 2.94287 D23 2.79368 -0.00146 0.00000 -0.02412 -0.02454 2.76913 D24 -0.48641 -0.00189 0.00000 -0.02990 -0.02999 -0.51640 D25 -1.15622 -0.00135 0.00000 -0.03700 -0.03772 -1.19394 D26 0.49104 0.00261 0.00000 0.02169 0.02219 0.51323 D27 -2.95954 0.00015 0.00000 0.01824 0.01858 -2.94096 D28 0.99926 -0.00484 0.00000 -0.02148 -0.02134 0.97792 D29 -3.12826 -0.00122 0.00000 -0.03849 -0.03873 3.11620 D30 -1.08979 -0.00094 0.00000 -0.03748 -0.03788 -1.12767 D31 -1.13953 -0.00359 0.00000 -0.05148 -0.05123 -1.19077 D32 1.01614 0.00002 0.00000 -0.06849 -0.06862 0.94751 D33 3.05460 0.00031 0.00000 -0.06748 -0.06777 2.98683 D34 3.11859 -0.00304 0.00000 -0.05850 -0.05828 3.06032 D35 -1.00892 0.00057 0.00000 -0.07551 -0.07566 -1.08459 D36 1.02954 0.00086 0.00000 -0.07450 -0.07482 0.95473 D37 -3.02716 0.00108 0.00000 0.02337 0.02281 -3.00435 D38 -0.02856 0.00041 0.00000 0.00813 0.00767 -0.02089 D39 -0.02323 0.00047 0.00000 0.01786 0.01765 -0.00558 D40 2.97537 -0.00020 0.00000 0.00261 0.00251 2.97787 D41 -1.15764 0.00224 0.00000 0.04605 0.04554 -1.11210 D42 -3.07178 0.00064 0.00000 0.04283 0.04255 -3.02923 D43 0.51992 0.00121 0.00000 0.01650 0.01633 0.53625 D44 1.84045 0.00143 0.00000 0.03018 0.02974 1.87019 D45 -0.07369 -0.00017 0.00000 0.02696 0.02674 -0.04694 D46 -2.76517 0.00040 0.00000 0.00062 0.00052 -2.76465 D47 -0.01249 0.00096 0.00000 -0.00523 -0.00552 -0.01801 D48 1.29595 -0.00242 0.00000 -0.03659 -0.03676 1.25920 D49 -0.49662 0.00113 0.00000 0.00220 0.00242 -0.49421 D50 3.08036 0.00060 0.00000 -0.01893 -0.01900 3.06136 Item Value Threshold Converged? Maximum Force 0.026511 0.000450 NO RMS Force 0.003626 0.000300 NO Maximum Displacement 0.175405 0.001800 NO RMS Displacement 0.045750 0.001200 NO Predicted change in Energy=-6.554972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510746 -2.798761 -0.029452 2 6 0 1.590253 -2.990718 0.123904 3 6 0 -0.869195 -1.457543 -0.051952 4 1 0 -0.487182 -3.414357 -0.936101 5 1 0 -0.572705 -3.344840 0.923286 6 1 0 -1.216695 -0.991195 -0.986280 7 1 0 -1.262196 -1.021351 0.883602 8 6 0 1.927178 -2.229393 -0.970749 9 1 0 2.336387 -2.699545 -1.876854 10 6 0 1.582641 -0.877749 -0.982961 11 1 0 1.725217 -0.282964 -1.895793 12 1 0 1.684386 -4.081977 0.068984 13 1 0 1.519393 -2.534579 1.118998 14 6 0 0.888717 -0.356496 0.102099 15 1 0 0.522183 0.679091 0.049798 16 1 0 1.038763 -0.775098 1.115504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115316 0.000000 3 C 1.388473 2.903521 0.000000 4 H 1.096142 2.370404 2.181003 0.000000 5 H 1.099887 2.332981 2.144967 1.862651 0.000000 6 H 2.163603 3.620712 1.100548 2.531091 3.098517 7 H 2.134837 3.548522 1.104524 3.104584 2.423958 8 C 2.674639 1.375281 3.042966 2.689697 3.328814 9 H 3.395424 2.155117 3.892119 3.060802 4.089010 10 C 2.996955 2.385340 2.685971 3.274255 3.790228 11 H 3.848635 3.380728 3.392692 3.952384 4.754233 12 H 2.544590 1.096688 3.663749 2.484275 2.523423 13 H 2.347380 1.096948 2.869927 3.003961 2.252043 14 C 2.817882 2.726124 2.079974 3.510195 3.426412 15 H 3.628868 3.822795 2.551763 4.329796 4.260725 16 H 2.794121 2.489253 2.338587 3.674681 3.039301 6 7 8 9 10 6 H 0.000000 7 H 1.870679 0.000000 8 C 3.378951 3.882021 0.000000 9 H 4.041778 4.835933 1.099782 0.000000 10 C 2.801636 3.405550 1.394919 2.164745 0.000000 11 H 3.159692 4.146671 2.164505 2.492740 1.098799 12 H 4.368385 4.325896 2.138238 2.474371 3.374022 13 H 3.781588 3.175296 2.150923 3.109634 2.677185 14 C 2.453604 2.383108 2.395235 3.391443 1.389457 15 H 2.624312 2.602064 3.387449 4.291679 2.148235 16 H 3.090516 2.325689 2.693827 3.787021 2.170229 11 12 13 14 15 11 H 0.000000 12 H 4.277209 0.000000 13 H 3.768434 1.877283 0.000000 14 C 2.167190 3.809645 2.485132 0.000000 15 H 2.481565 4.900904 3.530622 1.099783 0.000000 16 H 3.127510 3.528098 1.823949 1.106675 1.875433 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 -1.274368 0.932335 0.264514 2 6 0 0.653693 1.275324 -0.535173 3 6 0 -1.555930 -0.427277 0.270525 4 1 0 -0.979898 1.473837 1.170929 5 1 0 -1.663239 1.547342 -0.560287 6 1 0 -1.562881 -0.988769 1.217037 7 1 0 -2.215522 -0.812629 -0.527232 8 6 0 1.356537 0.453215 0.314266 9 1 0 2.020599 0.875771 1.082374 10 6 0 1.085159 -0.915021 0.305111 11 1 0 1.539020 -1.569921 1.061731 12 1 0 0.719996 2.362561 -0.407726 13 1 0 0.279834 0.896324 -1.494279 14 6 0 0.095746 -1.393074 -0.545253 15 1 0 -0.195102 -2.451625 -0.478913 16 1 0 -0.107825 -0.885903 -1.507576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4989889 3.8851318 2.5389426 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 142.9677388322 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) = 0.115134719254 A.U. after 13 cycles Convg = 0.9622D-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 0.004573375 0.000439916 0.003591479 2 6 -0.006920738 -0.011617759 -0.000080420 3 6 0.001613431 -0.002285713 0.002538827 4 1 -0.003958229 0.000658540 -0.001630077 5 1 -0.004238738 -0.002579538 -0.000222658 6 1 0.002379473 0.000517415 0.001502204 7 1 -0.000417869 0.002007990 -0.002961413 8 6 0.006145835 0.006936916 -0.008333685 9 1 -0.000030234 0.000258763 -0.000550127 10 6 0.000596066 0.002179085 0.002042148 11 1 0.000223715 0.000291637 0.000013671 12 1 0.002216777 -0.001398104 0.003679231 13 1 0.004323739 -0.006061506 0.004886765 14 6 -0.005500946 0.003418038 -0.005168433 15 1 -0.000753485 -0.001057367 0.002187133 16 1 -0.000252171 0.008291685 -0.001494647 ------------------------------------------------------------------- Cartesian Forces: Max 0.011617759 RMS 0.003837231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013020585 RMS 0.002212216 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10660 -0.00169 -0.00102 0.00443 0.00547 Eigenvalues --- 0.01101 0.01389 0.01549 0.01957 0.02253 Eigenvalues --- 0.02800 0.02885 0.03285 0.03556 0.03721 Eigenvalues --- 0.03798 0.04131 0.04633 0.04970 0.05226 Eigenvalues --- 0.05378 0.06673 0.07883 0.08462 0.08684 Eigenvalues --- 0.08891 0.15938 0.18186 0.29589 0.32410 Eigenvalues --- 0.33311 0.36392 0.38585 0.38767 0.39119 Eigenvalues --- 0.40144 0.40646 0.41213 0.42297 0.44515 Eigenvalues --- 0.45633 0.61575 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.66374 0.58974 -0.18646 -0.16313 -0.14357 R12 D16 D14 D46 D49 1 0.11672 -0.11180 0.10358 -0.08673 0.08238 RFO step: Lambda0=2.810002734D-05 Lambda=-6.49042329D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.05743013 RMS(Int)= 0.00244610 Iteration 2 RMS(Cart)= 0.00230967 RMS(Int)= 0.00142448 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00142447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00142447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99737 0.00367 0.00000 -0.02208 -0.02272 3.97464 R2 2.62383 0.00164 0.00000 -0.00292 -0.00199 2.62184 R3 2.07141 0.00089 0.00000 0.00181 0.00181 2.07322 R4 2.07848 0.00133 0.00000 0.00698 0.00698 2.08547 R5 2.59891 0.01302 0.00000 0.03524 0.03449 2.63339 R6 2.07244 0.00140 0.00000 0.00627 0.00627 2.07871 R7 2.07293 0.00442 0.00000 -0.00840 -0.00799 2.06494 R8 2.07974 -0.00181 0.00000 -0.00729 -0.00729 2.07245 R9 2.08725 -0.00157 0.00000 0.00087 0.00087 2.08812 R10 3.93058 -0.00252 0.00000 0.01020 0.01143 3.94201 R11 2.07829 0.00033 0.00000 0.00042 0.00042 2.07871 R12 2.63601 0.00269 0.00000 -0.00883 -0.01076 2.62525 R13 2.07643 0.00018 0.00000 0.00298 0.00298 2.07941 R14 2.62569 -0.00002 0.00000 -0.00947 -0.01060 2.61509 R15 3.44676 0.00914 0.00000 0.17683 0.17786 3.62463 R16 2.07829 -0.00085 0.00000 -0.00164 -0.00164 2.07665 R17 2.09131 0.00018 0.00000 -0.00354 -0.00317 2.08815 A1 1.92330 -0.00231 0.00000 -0.08655 -0.08713 1.83617 A2 1.55845 0.00301 0.00000 0.08690 0.08739 1.64583 A3 1.51887 0.00265 0.00000 0.04707 0.04452 1.56339 A4 2.13487 -0.00190 0.00000 0.00091 0.00417 2.13904 A5 2.07041 0.00065 0.00000 -0.04096 -0.04181 2.02860 A6 2.02512 0.00020 0.00000 0.02724 0.02378 2.04890 A7 1.70660 -0.00013 0.00000 0.05645 0.05723 1.76384 A8 1.74357 0.00159 0.00000 -0.03445 -0.03292 1.71066 A9 1.53466 0.00032 0.00000 0.00495 0.00128 1.53594 A10 2.08283 0.00223 0.00000 -0.02038 -0.02116 2.06167 A11 2.10328 -0.00240 0.00000 0.02230 0.02256 2.12584 A12 2.05414 -0.00047 0.00000 -0.01003 -0.00972 2.04442 A13 2.09971 0.00008 0.00000 0.05693 0.05935 2.15905 A14 2.04835 0.00090 0.00000 -0.00859 -0.00765 2.04069 A15 1.86706 0.00475 0.00000 0.09792 0.09768 1.96474 A16 2.02573 -0.00086 0.00000 -0.02718 -0.03202 1.99371 A17 1.67642 -0.00362 0.00000 -0.08101 -0.08457 1.59185 A18 1.59973 -0.00170 0.00000 -0.07259 -0.07214 1.52759 A19 2.10631 0.00069 0.00000 -0.00396 -0.00413 2.10218 A20 2.07472 -0.00047 0.00000 0.00037 0.00084 2.07556 A21 2.09315 -0.00033 0.00000 0.00243 0.00202 2.09517 A22 2.09409 -0.00082 0.00000 -0.01072 -0.01083 2.08326 A23 2.07148 0.00153 0.00000 0.01442 0.01449 2.08597 A24 2.10655 -0.00080 0.00000 -0.00541 -0.00552 2.10103 A25 2.00029 -0.00190 0.00000 -0.04377 -0.04434 1.95595 A26 1.73723 0.00073 0.00000 -0.02481 -0.02489 1.71233 A27 1.78571 0.00065 0.00000 -0.00235 -0.00227 1.78344 A28 1.55298 -0.00124 0.00000 -0.01100 -0.01054 1.54244 A29 2.07437 0.00052 0.00000 -0.00725 -0.00837 2.06600 A30 2.10075 -0.00014 0.00000 0.01482 0.01459 2.11534 A31 2.03187 -0.00049 0.00000 0.00916 0.00947 2.04134 A32 1.98489 0.00204 0.00000 -0.02709 -0.02772 1.95717 D1 -0.96284 0.00227 0.00000 0.06734 0.06509 -0.89775 D2 -3.08732 -0.00045 0.00000 0.08164 0.08060 -3.00672 D3 1.14057 -0.00011 0.00000 0.09272 0.09163 1.23220 D4 1.20858 0.00097 0.00000 0.08583 0.08280 1.29139 D5 -0.91590 -0.00175 0.00000 0.10013 0.09831 -0.81758 D6 -2.97119 -0.00141 0.00000 0.11121 0.10934 -2.86185 D7 -3.04807 0.00088 0.00000 0.10572 0.10602 -2.94205 D8 1.11063 -0.00185 0.00000 0.12003 0.12153 1.23216 D9 -0.94466 -0.00151 0.00000 0.13110 0.13255 -0.81211 D10 1.87074 -0.00063 0.00000 -0.06046 -0.05886 1.81188 D11 -1.77516 -0.00061 0.00000 -0.02356 -0.02346 -1.79862 D12 -0.01113 0.00052 0.00000 -0.05667 -0.05738 -0.06851 D13 0.08104 -0.00185 0.00000 -0.11000 -0.10889 -0.02785 D14 2.71833 -0.00183 0.00000 -0.07309 -0.07350 2.64484 D15 -1.80083 -0.00070 0.00000 -0.10620 -0.10742 -1.90824 D16 -2.70343 0.00151 0.00000 -0.07330 -0.07139 -2.77482 D17 -0.06615 0.00153 0.00000 -0.03639 -0.03599 -0.10214 D18 1.69788 0.00266 0.00000 -0.06950 -0.06991 1.62797 D19 -1.90505 -0.00082 0.00000 0.01878 0.01743 -1.88762 D20 1.09261 -0.00172 0.00000 0.00981 0.00789 1.10050 D21 -0.05479 0.00166 0.00000 0.00693 0.00672 -0.04806 D22 2.94287 0.00077 0.00000 -0.00203 -0.00281 2.94006 D23 2.76913 -0.00074 0.00000 -0.02415 -0.02388 2.74525 D24 -0.51640 -0.00164 0.00000 -0.03312 -0.03341 -0.54981 D25 -1.19394 0.00088 0.00000 -0.06327 -0.06265 -1.25658 D26 0.51323 0.00081 0.00000 0.00621 0.00668 0.51991 D27 -2.94096 -0.00107 0.00000 -0.02635 -0.02574 -2.96670 D28 0.97792 -0.00021 0.00000 0.02735 0.02921 1.00712 D29 3.11620 0.00083 0.00000 0.00966 0.01073 3.12692 D30 -1.12767 0.00010 0.00000 0.01627 0.01782 -1.10986 D31 -1.19077 -0.00030 0.00000 -0.03232 -0.02875 -1.21952 D32 0.94751 0.00075 0.00000 -0.05001 -0.04723 0.90028 D33 2.98683 0.00001 0.00000 -0.04340 -0.04014 2.94669 D34 3.06032 0.00110 0.00000 0.01164 0.01012 3.07044 D35 -1.08459 0.00215 0.00000 -0.00605 -0.00836 -1.09295 D36 0.95473 0.00141 0.00000 0.00055 -0.00127 0.95346 D37 -3.00435 0.00105 0.00000 0.01974 0.02004 -2.98431 D38 -0.02089 0.00033 0.00000 0.00720 0.00680 -0.01409 D39 -0.00558 0.00025 0.00000 0.01030 0.01002 0.00444 D40 2.97787 -0.00047 0.00000 -0.00224 -0.00321 2.97467 D41 -1.11210 0.00220 0.00000 0.05345 0.05426 -1.05784 D42 -3.02923 0.00076 0.00000 0.07505 0.07567 -2.95356 D43 0.53625 0.00114 0.00000 0.02875 0.02954 0.56579 D44 1.87019 0.00148 0.00000 0.04034 0.04042 1.91061 D45 -0.04694 0.00003 0.00000 0.06194 0.06183 0.01489 D46 -2.76465 0.00042 0.00000 0.01564 0.01570 -2.74895 D47 -0.01801 -0.00062 0.00000 0.01891 0.01811 0.00011 D48 1.25920 -0.00138 0.00000 -0.06399 -0.06406 1.19514 D49 -0.49421 -0.00147 0.00000 -0.02996 -0.02980 -0.52401 D50 3.06136 -0.00133 0.00000 -0.07129 -0.07111 2.99025 Item Value Threshold Converged? Maximum Force 0.013021 0.000450 NO RMS Force 0.002212 0.000300 NO Maximum Displacement 0.228941 0.001800 NO RMS Displacement 0.057435 0.001200 NO Predicted change in Energy=-3.357519D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534236 -2.864549 -0.006777 2 6 0 1.562510 -2.986275 0.105784 3 6 0 -0.816948 -1.507838 -0.072682 4 1 0 -0.608332 -3.526124 -0.878817 5 1 0 -0.606632 -3.329952 0.991246 6 1 0 -1.108399 -0.991036 -0.995019 7 1 0 -1.185763 -1.028122 0.851892 8 6 0 1.934929 -2.191626 -0.976696 9 1 0 2.355311 -2.648276 -1.884860 10 6 0 1.599505 -0.843537 -0.967341 11 1 0 1.754769 -0.242598 -1.875961 12 1 0 1.658382 -4.077474 0.005254 13 1 0 1.493308 -2.583289 1.119118 14 6 0 0.891925 -0.324414 0.102648 15 1 0 0.481023 0.690901 0.013722 16 1 0 1.025045 -0.723265 1.124520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.103290 0.000000 3 C 1.387419 2.807035 0.000000 4 H 1.097099 2.444060 2.183312 0.000000 5 H 1.103581 2.367981 2.120442 1.880325 0.000000 6 H 2.194615 3.510912 1.096692 2.586550 3.109268 7 H 2.129381 3.456016 1.104984 3.093347 2.377653 8 C 2.736849 1.393530 2.976178 2.873785 3.410002 9 H 3.453035 2.169203 3.827246 3.250526 4.184469 10 C 3.091928 2.396725 2.661006 3.475435 3.858155 11 H 3.950698 3.389991 3.386203 4.166543 4.829994 12 H 2.505774 1.100005 3.568803 2.494706 2.580941 13 H 2.336168 1.092718 2.813230 3.049192 2.232399 14 C 2.915166 2.745032 2.086020 3.669467 3.473980 15 H 3.697620 3.834021 2.554731 4.445967 4.278529 16 H 2.880326 2.539272 2.332763 3.812780 3.078140 6 7 8 9 10 6 H 0.000000 7 H 1.848902 0.000000 8 C 3.271636 3.799499 0.000000 9 H 3.941516 4.759613 1.100006 0.000000 10 C 2.712060 3.331876 1.389223 2.161057 0.000000 11 H 3.087710 4.087170 2.154030 2.479519 1.100375 12 H 4.264003 4.254938 2.144090 2.469989 3.377536 13 H 3.711297 3.109240 2.177353 3.125885 2.718699 14 C 2.377089 2.318050 2.395689 3.389989 1.383848 15 H 2.524428 2.536877 3.376942 4.274070 2.137285 16 H 3.019226 2.248318 2.720125 3.812039 2.172637 11 12 13 14 15 11 H 0.000000 12 H 4.272532 0.000000 13 H 3.810210 1.870970 0.000000 14 C 2.160113 3.831762 2.548998 0.000000 15 H 2.462672 4.911583 3.600965 1.098914 0.000000 16 H 3.125128 3.592295 1.918069 1.105000 1.878749 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 -1.609598 0.348586 0.250730 2 6 0 0.031491 1.406304 -0.531506 3 6 0 -1.201560 -0.976801 0.293022 4 1 0 -1.687488 0.971363 1.150567 5 1 0 -2.209291 0.646559 -0.626466 6 1 0 -0.904011 -1.492862 1.213826 7 1 0 -1.590226 -1.645391 -0.496228 8 6 0 1.057435 0.960861 0.299726 9 1 0 1.493903 1.631279 1.054741 10 6 0 1.393283 -0.387113 0.289147 11 1 0 2.094149 -0.774464 1.043846 12 1 0 -0.355110 2.424622 -0.377950 13 1 0 -0.173615 0.935498 -1.496030 14 6 0 0.694877 -1.257362 -0.529347 15 1 0 0.848409 -2.337194 -0.395168 16 1 0 0.287714 -0.926256 -1.501773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5033571 3.8600621 2.5137792 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 142.7873498745 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) = 0.115256625009 A.U. after 15 cycles Convg = 0.6349D-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 0.011536475 0.006267490 0.003067791 2 6 -0.006407269 -0.008718032 -0.017017200 3 6 -0.004951692 0.007369858 0.006024253 4 1 0.000245245 0.001425040 0.000514184 5 1 -0.003229988 -0.004942273 -0.003221627 6 1 -0.001131745 -0.004313092 -0.002868246 7 1 -0.002925948 0.000615196 -0.001151107 8 6 0.001145295 -0.006025476 0.007330076 9 1 -0.000117420 0.000004090 0.000570908 10 6 0.003659060 0.000869098 -0.003906698 11 1 0.000232207 0.000625814 0.000073659 12 1 0.002828599 0.000110339 0.003832301 13 1 0.004520555 -0.001464329 0.004876453 14 6 -0.006892635 0.001184878 -0.000330503 15 1 -0.000096738 0.000380556 0.003586947 16 1 0.001586000 0.006610843 -0.001381192 ------------------------------------------------------------------- Cartesian Forces: Max 0.017017200 RMS 0.004765964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007066584 RMS 0.002203235 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10647 -0.00280 0.00219 0.00525 0.00698 Eigenvalues --- 0.01111 0.01452 0.01568 0.02035 0.02255 Eigenvalues --- 0.02772 0.02913 0.03338 0.03534 0.03781 Eigenvalues --- 0.04096 0.04395 0.04704 0.05129 0.05180 Eigenvalues --- 0.05821 0.06672 0.08230 0.08534 0.08728 Eigenvalues --- 0.08899 0.15988 0.18183 0.29988 0.32420 Eigenvalues --- 0.33240 0.36660 0.38590 0.38767 0.39209 Eigenvalues --- 0.40158 0.40646 0.41205 0.42341 0.44781 Eigenvalues --- 0.45994 0.61540 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.66513 -0.58838 0.18694 0.16085 0.14685 R12 D16 D14 D46 D49 1 -0.11706 0.11021 -0.10585 0.08676 -0.08276 RFO step: Lambda0=3.299707298D-05 Lambda=-3.93497578D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.06286428 RMS(Int)= 0.00222610 Iteration 2 RMS(Cart)= 0.00252036 RMS(Int)= 0.00086041 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00086040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97464 -0.00233 0.00000 0.14738 0.14727 4.12191 R2 2.62184 0.00316 0.00000 0.00126 0.00025 2.62209 R3 2.07322 -0.00128 0.00000 -0.00398 -0.00398 2.06924 R4 2.08547 -0.00062 0.00000 -0.00005 -0.00005 2.08542 R5 2.63339 -0.00580 0.00000 -0.05963 -0.05940 2.57400 R6 2.07871 -0.00021 0.00000 -0.00022 -0.00022 2.07849 R7 2.06494 0.00616 0.00000 0.01286 0.01292 2.07785 R8 2.07245 0.00068 0.00000 0.00404 0.00404 2.07649 R9 2.08812 0.00028 0.00000 0.00187 0.00187 2.08999 R10 3.94201 0.00149 0.00000 -0.11628 -0.11692 3.82509 R11 2.07871 -0.00052 0.00000 0.00227 0.00227 2.08098 R12 2.62525 0.00495 0.00000 0.01177 0.01308 2.63834 R13 2.07941 0.00031 0.00000 -0.00035 -0.00035 2.07905 R14 2.61509 0.00576 0.00000 0.00519 0.00626 2.62136 R15 3.62463 0.00707 0.00000 0.09816 0.09790 3.72252 R16 2.07665 0.00010 0.00000 0.00308 0.00308 2.07973 R17 2.08815 -0.00062 0.00000 -0.01181 -0.01204 2.07611 A1 1.83617 0.00653 0.00000 0.05775 0.05463 1.89080 A2 1.64583 -0.00342 0.00000 -0.08419 -0.08306 1.56278 A3 1.56339 -0.00064 0.00000 -0.00288 -0.00273 1.56066 A4 2.13904 -0.00115 0.00000 0.03606 0.03661 2.17565 A5 2.02860 0.00144 0.00000 0.01248 0.01282 2.04142 A6 2.04890 -0.00131 0.00000 -0.03945 -0.04070 2.00820 A7 1.76384 -0.00077 0.00000 -0.02433 -0.02545 1.73839 A8 1.71066 0.00341 0.00000 0.04541 0.04502 1.75568 A9 1.53594 -0.00076 0.00000 -0.03734 -0.03557 1.50038 A10 2.06167 0.00096 0.00000 0.01925 0.02030 2.08197 A11 2.12584 -0.00155 0.00000 0.00860 0.00699 2.13283 A12 2.04442 -0.00006 0.00000 -0.02271 -0.02242 2.02200 A13 2.15905 -0.00296 0.00000 -0.03075 -0.03001 2.12904 A14 2.04069 0.00148 0.00000 0.00080 0.00190 2.04259 A15 1.96474 -0.00488 0.00000 -0.06104 -0.06383 1.90092 A16 1.99371 0.00084 0.00000 0.01431 0.01200 2.00572 A17 1.59185 0.00425 0.00000 0.07339 0.07408 1.66594 A18 1.52759 0.00290 0.00000 0.03235 0.03331 1.56090 A19 2.10218 -0.00123 0.00000 -0.00175 -0.00155 2.10062 A20 2.07556 0.00211 0.00000 0.01922 0.01883 2.09439 A21 2.09517 -0.00094 0.00000 -0.01815 -0.01792 2.07725 A22 2.08326 0.00041 0.00000 0.00251 0.00229 2.08555 A23 2.08597 0.00000 0.00000 -0.00547 -0.00495 2.08102 A24 2.10103 -0.00045 0.00000 0.00177 0.00148 2.10251 A25 1.95595 -0.00020 0.00000 -0.02646 -0.02548 1.93048 A26 1.71233 0.00033 0.00000 0.03798 0.03793 1.75026 A27 1.78344 -0.00064 0.00000 -0.06015 -0.05995 1.72349 A28 1.54244 0.00196 0.00000 0.04567 0.04473 1.58716 A29 2.06600 0.00223 0.00000 -0.00618 -0.00549 2.06052 A30 2.11534 -0.00246 0.00000 0.00484 0.00327 2.11861 A31 2.04134 -0.00050 0.00000 -0.00755 -0.00697 2.03437 A32 1.95717 0.00053 0.00000 -0.01569 -0.01524 1.94193 D1 -0.89775 0.00090 0.00000 0.10437 0.10590 -0.79185 D2 -3.00672 -0.00095 0.00000 0.07670 0.07792 -2.92880 D3 1.23220 -0.00090 0.00000 0.10339 0.10522 1.33742 D4 1.29139 0.00021 0.00000 0.12704 0.12659 1.41797 D5 -0.81758 -0.00165 0.00000 0.09937 0.09861 -0.71898 D6 -2.86185 -0.00159 0.00000 0.12607 0.12591 -2.73594 D7 -2.94205 -0.00126 0.00000 0.08464 0.08517 -2.85688 D8 1.23216 -0.00312 0.00000 0.05698 0.05719 1.28935 D9 -0.81211 -0.00307 0.00000 0.08367 0.08449 -0.72761 D10 1.81188 -0.00053 0.00000 -0.07419 -0.07446 1.73742 D11 -1.79862 -0.00181 0.00000 -0.10832 -0.10820 -1.90682 D12 -0.06851 -0.00033 0.00000 -0.10363 -0.10369 -0.17220 D13 -0.02785 -0.00047 0.00000 -0.02620 -0.02613 -0.05398 D14 2.64484 -0.00175 0.00000 -0.06033 -0.05987 2.58496 D15 -1.90824 -0.00028 0.00000 -0.05564 -0.05536 -1.96360 D16 -2.77482 0.00268 0.00000 -0.04268 -0.04288 -2.81770 D17 -0.10214 0.00140 0.00000 -0.07681 -0.07663 -0.17876 D18 1.62797 0.00287 0.00000 -0.07212 -0.07211 1.55586 D19 -1.88762 -0.00239 0.00000 -0.05615 -0.05551 -1.94313 D20 1.10050 -0.00298 0.00000 -0.06276 -0.06187 1.03862 D21 -0.04806 0.00152 0.00000 -0.01034 -0.01049 -0.05856 D22 2.94006 0.00093 0.00000 -0.01694 -0.01686 2.92320 D23 2.74525 -0.00061 0.00000 0.00213 0.00179 2.74705 D24 -0.54981 -0.00119 0.00000 -0.00448 -0.00457 -0.55438 D25 -1.25658 0.00289 0.00000 0.08588 0.08622 -1.17037 D26 0.51991 0.00136 0.00000 0.03459 0.03432 0.55423 D27 -2.96670 -0.00055 0.00000 0.05481 0.05410 -2.91260 D28 1.00712 -0.00244 0.00000 0.07974 0.07929 1.08642 D29 3.12692 -0.00014 0.00000 0.06809 0.06734 -3.08892 D30 -1.10986 -0.00026 0.00000 0.06599 0.06409 -1.04577 D31 -1.21952 0.00033 0.00000 0.09616 0.09766 -1.12186 D32 0.90028 0.00262 0.00000 0.08451 0.08570 0.98599 D33 2.94669 0.00250 0.00000 0.08241 0.08245 3.02914 D34 3.07044 -0.00036 0.00000 0.08450 0.08408 -3.12867 D35 -1.09295 0.00194 0.00000 0.07285 0.07213 -1.02082 D36 0.95346 0.00182 0.00000 0.07075 0.06888 1.02233 D37 -2.98431 0.00017 0.00000 -0.03478 -0.03509 -3.01940 D38 -0.01409 -0.00013 0.00000 -0.04243 -0.04250 -0.05659 D39 0.00444 -0.00044 0.00000 -0.03990 -0.03995 -0.03551 D40 2.97467 -0.00074 0.00000 -0.04755 -0.04737 2.92730 D41 -1.05784 -0.00024 0.00000 -0.03982 -0.03996 -1.09780 D42 -2.95356 -0.00043 0.00000 0.00998 0.00963 -2.94393 D43 0.56579 0.00184 0.00000 0.03833 0.03774 0.60353 D44 1.91061 -0.00047 0.00000 -0.04748 -0.04737 1.86324 D45 0.01489 -0.00066 0.00000 0.00232 0.00222 0.01711 D46 -2.74895 0.00162 0.00000 0.03066 0.03033 -2.71861 D47 0.00011 0.00044 0.00000 -0.04057 -0.03977 -0.03967 D48 1.19514 0.00057 0.00000 0.08200 0.08191 1.27704 D49 -0.52401 -0.00086 0.00000 0.00947 0.00935 -0.51466 D50 2.99025 0.00082 0.00000 0.03719 0.03680 3.02705 Item Value Threshold Converged? Maximum Force 0.007067 0.000450 NO RMS Force 0.002203 0.000300 NO Maximum Displacement 0.206251 0.001800 NO RMS Displacement 0.063114 0.001200 NO Predicted change in Energy=-2.453753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.545245 -2.797905 0.032519 2 6 0 1.624189 -3.022452 0.062039 3 6 0 -0.842681 -1.449384 -0.102839 4 1 0 -0.601404 -3.532304 -0.777736 5 1 0 -0.591626 -3.220809 1.050772 6 1 0 -1.115422 -1.007871 -1.071398 7 1 0 -1.270765 -0.938046 0.779463 8 6 0 1.951215 -2.206795 -0.978668 9 1 0 2.356160 -2.629733 -1.911301 10 6 0 1.599420 -0.856134 -0.944268 11 1 0 1.763103 -0.230942 -1.834636 12 1 0 1.716364 -4.111816 -0.058560 13 1 0 1.570068 -2.657621 1.097889 14 6 0 0.858260 -0.376159 0.125558 15 1 0 0.430244 0.634677 0.046750 16 1 0 0.994518 -0.774184 1.140447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.181223 0.000000 3 C 1.387551 2.930388 0.000000 4 H 1.094993 2.432783 2.202783 0.000000 5 H 1.103556 2.434496 2.128800 1.854876 0.000000 6 H 2.178981 3.584506 1.098831 2.592916 3.110476 7 H 2.131521 3.638709 1.105975 3.098885 2.397049 8 C 2.757576 1.362100 3.024335 2.883265 3.407769 9 H 3.496409 2.141047 3.859578 3.293447 4.220508 10 C 3.053552 2.388766 2.650246 3.468897 3.791115 11 H 3.924798 3.377751 3.357652 4.196060 4.775942 12 H 2.617161 1.099888 3.693130 2.495014 2.711333 13 H 2.372602 1.099552 2.953462 2.999721 2.234350 14 C 2.800596 2.755640 2.024149 3.592744 3.324188 15 H 3.568530 3.847120 2.446636 4.371248 4.113034 16 H 2.773774 2.571801 2.318826 3.719357 2.917168 6 7 8 9 10 6 H 0.000000 7 H 1.858681 0.000000 8 C 3.293977 3.883543 0.000000 9 H 3.922724 4.822510 1.101210 0.000000 10 C 2.722050 3.349018 1.396147 2.157188 0.000000 11 H 3.077670 4.066677 2.161495 2.472204 1.100187 12 H 4.321959 4.438247 2.128582 2.457348 3.376036 13 H 3.826139 3.335965 2.158843 3.110296 2.723347 14 C 2.393154 2.296967 2.401061 3.386901 1.387163 15 H 2.517400 2.429764 3.382130 4.266087 2.138133 16 H 3.065732 2.299710 2.730987 3.822342 2.172247 11 12 13 14 15 11 H 0.000000 12 H 4.268233 0.000000 13 H 3.811264 1.863722 0.000000 14 C 2.163836 3.837366 2.580149 0.000000 15 H 2.462808 4.918780 3.639137 1.100545 0.000000 16 H 3.120409 3.619181 1.969874 1.098631 1.870686 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 -1.286923 0.992894 0.221506 2 6 0 0.759107 1.271976 -0.481067 3 6 0 -1.535691 -0.369233 0.311087 4 1 0 -1.073226 1.644300 1.075328 5 1 0 -1.655426 1.510597 -0.680728 6 1 0 -1.485448 -0.908437 1.267206 7 1 0 -2.229229 -0.803532 -0.432935 8 6 0 1.397378 0.368129 0.313279 9 1 0 2.084515 0.709057 1.103388 10 6 0 1.042453 -0.981108 0.260234 11 1 0 1.479190 -1.684935 0.984320 12 1 0 0.893930 2.346591 -0.289289 13 1 0 0.371304 1.007342 -1.475347 14 6 0 -0.007616 -1.373769 -0.556708 15 1 0 -0.395514 -2.397614 -0.445015 16 1 0 -0.202335 -0.876700 -1.516915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5038232 3.8529709 2.4996774 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 142.7320988268 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) = 0.114914446283 A.U. after 14 cycles Convg = 0.6139D-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 0.005993424 0.001751767 0.005986512 2 6 -0.011137132 -0.021020645 0.013142347 3 6 -0.001334203 -0.002930283 0.003339282 4 1 0.000141467 0.003498407 -0.002763971 5 1 -0.001528902 -0.002561495 -0.002050143 6 1 -0.000435807 -0.002450478 -0.001039573 7 1 -0.002016090 0.000706547 -0.001786656 8 6 0.006622641 0.013641013 -0.015901651 9 1 0.000456251 0.000269832 -0.000696035 10 6 0.002253360 0.000359621 -0.001038275 11 1 -0.000315796 -0.000053451 0.000288200 12 1 0.000730896 -0.000175737 0.002836985 13 1 0.001947693 -0.002091586 0.000793059 14 6 -0.005713238 0.005827702 -0.007282647 15 1 0.002337839 0.002045068 0.003671207 16 1 0.001997598 0.003183718 0.002501361 ------------------------------------------------------------------- Cartesian Forces: Max 0.021020645 RMS 0.005689165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022213798 RMS 0.002772126 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10631 -0.00539 0.00467 0.00671 0.00836 Eigenvalues --- 0.01213 0.01467 0.01567 0.02250 0.02301 Eigenvalues --- 0.02753 0.02934 0.03383 0.03542 0.03776 Eigenvalues --- 0.04079 0.04550 0.04695 0.05128 0.05307 Eigenvalues --- 0.05776 0.06682 0.08196 0.08500 0.08691 Eigenvalues --- 0.08884 0.15906 0.18180 0.30388 0.32432 Eigenvalues --- 0.33299 0.37068 0.38593 0.38769 0.39277 Eigenvalues --- 0.40163 0.40654 0.41221 0.42341 0.44990 Eigenvalues --- 0.46273 0.61583 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.67464 -0.57628 0.18634 0.15815 0.14468 R12 D14 D16 D46 D43 1 -0.11651 -0.11097 0.10551 0.08910 0.08255 RFO step: Lambda0=1.045088271D-04 Lambda=-7.52056564D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.06555294 RMS(Int)= 0.00221852 Iteration 2 RMS(Cart)= 0.00265780 RMS(Int)= 0.00065082 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00065082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12191 -0.00338 0.00000 -0.15715 -0.15737 3.96454 R2 2.62209 -0.00038 0.00000 -0.02118 -0.02115 2.60094 R3 2.06924 -0.00031 0.00000 0.00173 0.00173 2.07097 R4 2.08542 -0.00085 0.00000 -0.00166 -0.00166 2.08376 R5 2.57400 0.02221 0.00000 0.09108 0.09160 2.66560 R6 2.07849 -0.00008 0.00000 -0.00218 -0.00218 2.07631 R7 2.07785 0.00175 0.00000 -0.01440 -0.01483 2.06302 R8 2.07649 0.00004 0.00000 0.00309 0.00309 2.07958 R9 2.08999 -0.00032 0.00000 -0.00346 -0.00346 2.08653 R10 3.82509 0.00418 0.00000 0.18092 0.18122 4.00631 R11 2.08098 0.00065 0.00000 -0.00010 -0.00010 2.08088 R12 2.63834 0.00096 0.00000 -0.00971 -0.00870 2.62964 R13 2.07905 -0.00031 0.00000 0.00103 0.00103 2.08008 R14 2.62136 0.00299 0.00000 0.00860 0.00910 2.63046 R15 3.72252 0.00677 0.00000 0.04119 0.04010 3.76262 R16 2.07973 0.00071 0.00000 -0.00024 -0.00024 2.07949 R17 2.07611 0.00449 0.00000 0.00389 0.00353 2.07964 A1 1.89080 0.00353 0.00000 0.04409 0.04134 1.93214 A2 1.56278 -0.00071 0.00000 -0.06967 -0.06852 1.49426 A3 1.56066 -0.00138 0.00000 -0.00707 -0.00698 1.55368 A4 2.17565 -0.00255 0.00000 0.01259 0.01269 2.18834 A5 2.04142 0.00141 0.00000 0.02719 0.02755 2.06897 A6 2.00820 0.00060 0.00000 -0.03053 -0.03142 1.97679 A7 1.73839 -0.00156 0.00000 0.03132 0.02967 1.76806 A8 1.75568 0.00145 0.00000 0.00197 0.00265 1.75833 A9 1.50038 0.00038 0.00000 -0.00830 -0.00740 1.49298 A10 2.08197 0.00175 0.00000 -0.00226 -0.00203 2.07994 A11 2.13283 -0.00246 0.00000 -0.00929 -0.00932 2.12351 A12 2.02200 0.00056 0.00000 0.00285 0.00229 2.02429 A13 2.12904 -0.00087 0.00000 -0.02346 -0.02454 2.10450 A14 2.04259 0.00004 0.00000 0.03426 0.03533 2.07792 A15 1.90092 0.00022 0.00000 -0.03398 -0.03501 1.86591 A16 2.00572 0.00009 0.00000 0.00100 0.00086 2.00658 A17 1.66594 0.00002 0.00000 0.01013 0.01000 1.67593 A18 1.56090 0.00146 0.00000 0.00372 0.00449 1.56539 A19 2.10062 0.00120 0.00000 -0.00936 -0.00919 2.09143 A20 2.09439 -0.00129 0.00000 0.00866 0.00833 2.10271 A21 2.07725 0.00001 0.00000 -0.00066 -0.00054 2.07671 A22 2.08555 -0.00042 0.00000 0.00247 0.00265 2.08820 A23 2.08102 0.00119 0.00000 -0.00024 -0.00056 2.08046 A24 2.10251 -0.00081 0.00000 -0.00302 -0.00289 2.09962 A25 1.93048 -0.00019 0.00000 -0.01519 -0.01472 1.91575 A26 1.75026 0.00070 0.00000 -0.03955 -0.04041 1.70985 A27 1.72349 0.00298 0.00000 0.04192 0.04241 1.76590 A28 1.58716 -0.00173 0.00000 -0.01479 -0.01488 1.57228 A29 2.06052 0.00003 0.00000 0.03402 0.03497 2.09549 A30 2.11861 -0.00045 0.00000 -0.01005 -0.01072 2.10789 A31 2.03437 -0.00035 0.00000 -0.01944 -0.01979 2.01458 A32 1.94193 0.00233 0.00000 0.02570 0.02648 1.96841 D1 -0.79185 0.00153 0.00000 0.10438 0.10564 -0.68622 D2 -2.92880 -0.00029 0.00000 0.09585 0.09675 -2.83205 D3 1.33742 -0.00094 0.00000 0.09437 0.09568 1.43310 D4 1.41797 -0.00068 0.00000 0.10003 0.09995 1.51793 D5 -0.71898 -0.00250 0.00000 0.09150 0.09107 -0.62791 D6 -2.73594 -0.00315 0.00000 0.09003 0.09000 -2.64595 D7 -2.85688 -0.00005 0.00000 0.07064 0.07116 -2.78572 D8 1.28935 -0.00187 0.00000 0.06211 0.06228 1.35163 D9 -0.72761 -0.00252 0.00000 0.06063 0.06121 -0.66641 D10 1.73742 0.00092 0.00000 -0.12160 -0.12223 1.61519 D11 -1.90682 -0.00068 0.00000 -0.09440 -0.09480 -2.00162 D12 -0.17220 0.00123 0.00000 -0.09463 -0.09547 -0.26768 D13 -0.05398 0.00035 0.00000 -0.07090 -0.07059 -0.12457 D14 2.58496 -0.00125 0.00000 -0.04370 -0.04316 2.54181 D15 -1.96360 0.00066 0.00000 -0.04393 -0.04383 -2.00743 D16 -2.81770 0.00186 0.00000 -0.09371 -0.09368 -2.91138 D17 -0.17876 0.00027 0.00000 -0.06651 -0.06625 -0.24501 D18 1.55586 0.00217 0.00000 -0.06675 -0.06692 1.48894 D19 -1.94313 -0.00099 0.00000 0.00883 0.00863 -1.93450 D20 1.03862 -0.00166 0.00000 -0.00107 -0.00128 1.03735 D21 -0.05856 0.00037 0.00000 0.03057 0.03042 -0.02813 D22 2.92320 -0.00030 0.00000 0.02067 0.02052 2.94371 D23 2.74705 -0.00001 0.00000 0.00061 0.00070 2.74774 D24 -0.55438 -0.00068 0.00000 -0.00929 -0.00921 -0.56359 D25 -1.17037 0.00118 0.00000 -0.03313 -0.03170 -1.20207 D26 0.55423 -0.00049 0.00000 -0.00155 -0.00160 0.55264 D27 -2.91260 -0.00062 0.00000 -0.03138 -0.03112 -2.94372 D28 1.08642 0.00013 0.00000 0.07563 0.07451 1.16093 D29 -3.08892 0.00127 0.00000 0.11290 0.11179 -2.97713 D30 -1.04577 0.00089 0.00000 0.09453 0.09276 -0.95301 D31 -1.12186 0.00101 0.00000 0.10955 0.10945 -1.01241 D32 0.98599 0.00215 0.00000 0.14682 0.14673 1.13271 D33 3.02914 0.00177 0.00000 0.12845 0.12769 -3.12636 D34 -3.12867 0.00077 0.00000 0.10783 0.10772 -3.02095 D35 -1.02082 0.00191 0.00000 0.14510 0.14500 -0.87583 D36 1.02233 0.00153 0.00000 0.12673 0.12596 1.14829 D37 -3.01940 0.00057 0.00000 0.01002 0.00991 -3.00949 D38 -0.05659 0.00024 0.00000 0.00472 0.00465 -0.05193 D39 -0.03551 0.00002 0.00000 -0.00056 -0.00071 -0.03622 D40 2.92730 -0.00031 0.00000 -0.00585 -0.00597 2.92133 D41 -1.09780 0.00231 0.00000 0.03400 0.03365 -1.06415 D42 -2.94393 -0.00166 0.00000 -0.00319 -0.00326 -2.94719 D43 0.60353 0.00056 0.00000 -0.01167 -0.01169 0.59184 D44 1.86324 0.00202 0.00000 0.02923 0.02894 1.89217 D45 0.01711 -0.00194 0.00000 -0.00795 -0.00797 0.00914 D46 -2.71861 0.00027 0.00000 -0.01644 -0.01641 -2.73502 D47 -0.03967 0.00007 0.00000 -0.00531 -0.00504 -0.04470 D48 1.27704 -0.00229 0.00000 -0.05604 -0.05679 1.22025 D49 -0.51466 -0.00196 0.00000 0.00153 0.00119 -0.51347 D50 3.02705 0.00013 0.00000 -0.01860 -0.01893 3.00811 Item Value Threshold Converged? Maximum Force 0.022214 0.000450 NO RMS Force 0.002772 0.000300 NO Maximum Displacement 0.215729 0.001800 NO RMS Displacement 0.065432 0.001200 NO Predicted change in Energy=-4.307445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521879 -2.801204 0.081221 2 6 0 1.561960 -3.041862 0.048423 3 6 0 -0.863213 -1.485468 -0.134858 4 1 0 -0.540995 -3.594161 -0.675000 5 1 0 -0.530930 -3.184951 1.114931 6 1 0 -1.076100 -1.122029 -1.151529 7 1 0 -1.355536 -0.919215 0.675149 8 6 0 1.923692 -2.176086 -1.004811 9 1 0 2.304240 -2.592893 -1.950325 10 6 0 1.618516 -0.819961 -0.940091 11 1 0 1.793113 -0.180079 -1.818540 12 1 0 1.640455 -4.127699 -0.099938 13 1 0 1.532120 -2.701734 1.085361 14 6 0 0.896566 -0.337491 0.147848 15 1 0 0.489625 0.684757 0.129770 16 1 0 1.024765 -0.777400 1.148419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.097947 0.000000 3 C 1.376357 2.887459 0.000000 4 H 1.095909 2.291462 2.200492 0.000000 5 H 1.102679 2.353318 2.135563 1.836140 0.000000 6 H 2.155565 3.476349 1.100468 2.573879 3.112829 7 H 2.142339 3.661994 1.104145 3.105112 2.450907 8 C 2.747918 1.410574 3.000102 2.862585 3.396510 9 H 3.486764 2.178887 3.815111 3.274806 4.217170 10 C 3.090258 2.432529 2.692634 3.525613 3.799528 11 H 3.979771 3.424732 3.405128 4.290886 4.799551 12 H 2.543245 1.098733 3.640186 2.318207 2.660750 13 H 2.288472 1.091704 2.950569 2.862360 2.119091 14 C 2.843643 2.786800 2.120046 3.653705 3.328817 15 H 3.630072 3.878686 2.571007 4.474257 4.121495 16 H 2.761667 2.574171 2.390109 3.702784 2.866638 6 7 8 9 10 6 H 0.000000 7 H 1.859025 0.000000 8 C 3.182973 3.892984 0.000000 9 H 3.772030 4.805026 1.101155 0.000000 10 C 2.719726 3.385829 1.391544 2.152690 0.000000 11 H 3.092662 4.083969 2.159457 2.469877 1.100730 12 H 4.185638 4.457700 2.169749 2.494028 3.412838 13 H 3.781793 3.418217 2.190537 3.134232 2.766042 14 C 2.489035 2.385040 2.400842 3.386844 1.391978 15 H 2.712508 2.504952 3.395327 4.285162 2.164065 16 H 3.134034 2.431035 2.720440 3.812517 2.171688 11 12 13 14 15 11 H 0.000000 12 H 4.308202 0.000000 13 H 3.854803 1.857430 0.000000 14 C 2.166854 3.870458 2.621547 0.000000 15 H 2.498587 4.953474 3.669915 1.100417 0.000000 16 H 3.122499 3.627943 1.991092 1.100499 1.860625 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 -1.540904 0.519161 0.170070 2 6 0 0.227093 1.449549 -0.470200 3 6 0 -1.336720 -0.826849 0.372368 4 1 0 -1.559179 1.283300 0.955419 5 1 0 -2.027735 0.843597 -0.764617 6 1 0 -1.057867 -1.207593 1.366504 7 1 0 -1.861611 -1.551957 -0.274039 8 6 0 1.189181 0.791202 0.323955 9 1 0 1.710863 1.342401 1.121809 10 6 0 1.342522 -0.589725 0.247002 11 1 0 2.006050 -1.104341 0.958695 12 1 0 -0.008807 2.502433 -0.262834 13 1 0 -0.042007 1.085822 -1.463732 14 6 0 0.492959 -1.322486 -0.576956 15 1 0 0.475560 -2.420930 -0.513422 16 1 0 0.119953 -0.897839 -1.521223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4374421 3.8390255 2.4845247 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 142.4203395761 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) = 0.115982992183 A.U. after 15 cycles Convg = 0.8046D-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 0.009896720 -0.011402978 0.006594287 2 6 0.003825660 0.014310944 -0.027674991 3 6 -0.001552717 0.010006191 -0.000464703 4 1 -0.005440763 0.003095202 -0.005739578 5 1 -0.006517002 -0.001139840 0.001053968 6 1 0.000673222 -0.000211796 0.000879305 7 1 0.002206873 0.000509519 -0.001377619 8 6 -0.003600278 -0.017566730 0.018829836 9 1 0.000511120 -0.000630715 0.001718586 10 6 -0.005584684 0.000380083 0.007135998 11 1 -0.000086013 -0.000274539 0.000562362 12 1 0.002137701 0.000590566 0.000854502 13 1 0.006690788 0.000937667 0.005060939 14 6 -0.004010734 0.000365040 -0.008053626 15 1 0.001399964 -0.001151724 0.000296850 16 1 -0.000549857 0.002183109 0.000323882 ------------------------------------------------------------------- Cartesian Forces: Max 0.027674991 RMS 0.007091331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025741775 RMS 0.003463600 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10648 -0.00825 0.00506 0.00753 0.00864 Eigenvalues --- 0.01220 0.01449 0.01574 0.02248 0.02324 Eigenvalues --- 0.02765 0.02938 0.03536 0.03548 0.03806 Eigenvalues --- 0.04082 0.04549 0.04758 0.05209 0.05427 Eigenvalues --- 0.06614 0.06863 0.08285 0.08642 0.08797 Eigenvalues --- 0.09090 0.15881 0.18147 0.31224 0.32437 Eigenvalues --- 0.33306 0.38175 0.38596 0.38786 0.39386 Eigenvalues --- 0.40316 0.40662 0.41252 0.42366 0.45428 Eigenvalues --- 0.46722 0.61695 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.68035 -0.56624 0.18786 0.15612 0.14695 R12 D16 D14 D46 D43 1 -0.11720 0.11212 -0.10745 0.08947 0.08332 RFO step: Lambda0=3.062821288D-05 Lambda=-9.85912650D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.08160795 RMS(Int)= 0.00457326 Iteration 2 RMS(Cart)= 0.00498540 RMS(Int)= 0.00184425 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00184423 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00184423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96454 0.00546 0.00000 0.07603 0.07627 4.04081 R2 2.60094 0.00805 0.00000 0.03065 0.03127 2.63221 R3 2.07097 0.00182 0.00000 0.00827 0.00827 2.07924 R4 2.08376 0.00144 0.00000 -0.00357 -0.00357 2.08019 R5 2.66560 -0.02574 0.00000 -0.10287 -0.10389 2.56171 R6 2.07631 -0.00055 0.00000 -0.00077 -0.00077 2.07553 R7 2.06302 0.00582 0.00000 0.02159 0.02213 2.08515 R8 2.07958 -0.00101 0.00000 -0.00114 -0.00114 2.07844 R9 2.08653 -0.00173 0.00000 -0.00995 -0.00995 2.07658 R10 4.00631 -0.00565 0.00000 -0.09346 -0.09310 3.91321 R11 2.08088 -0.00106 0.00000 -0.00058 -0.00058 2.08030 R12 2.62964 0.00291 0.00000 0.01582 0.01340 2.64304 R13 2.08008 -0.00062 0.00000 -0.00182 -0.00182 2.07826 R14 2.63046 -0.00761 0.00000 -0.03466 -0.03607 2.59439 R15 3.76262 0.00228 0.00000 -0.03236 -0.03071 3.73191 R16 2.07949 -0.00159 0.00000 -0.00413 -0.00413 2.07536 R17 2.07964 0.00005 0.00000 0.01611 0.01678 2.09642 A1 1.93214 -0.00487 0.00000 -0.08719 -0.09031 1.84183 A2 1.49426 0.00490 0.00000 0.05805 0.05405 1.54831 A3 1.55368 0.00524 0.00000 0.13160 0.13301 1.68669 A4 2.18834 -0.00400 0.00000 -0.08268 -0.08090 2.10744 A5 2.06897 0.00000 0.00000 0.00233 0.00320 2.07217 A6 1.97679 0.00266 0.00000 0.05506 0.04817 2.02496 A7 1.76806 0.00108 0.00000 0.01122 0.01124 1.77929 A8 1.75833 0.00053 0.00000 0.00649 0.00836 1.76669 A9 1.49298 0.00137 0.00000 0.00931 0.00709 1.50007 A10 2.07994 -0.00085 0.00000 -0.01411 -0.01575 2.06419 A11 2.12351 -0.00054 0.00000 0.00033 0.00105 2.12456 A12 2.02429 0.00036 0.00000 0.00476 0.00554 2.02982 A13 2.10450 -0.00152 0.00000 -0.02597 -0.02345 2.08105 A14 2.07792 0.00189 0.00000 0.04238 0.04133 2.11925 A15 1.86591 0.00200 0.00000 0.04551 0.04032 1.90622 A16 2.00658 -0.00008 0.00000 0.00029 -0.00139 2.00518 A17 1.67593 -0.00061 0.00000 -0.03758 -0.03532 1.64062 A18 1.56539 -0.00212 0.00000 -0.04664 -0.04517 1.52022 A19 2.09143 -0.00278 0.00000 -0.00192 -0.00214 2.08929 A20 2.10271 0.00310 0.00000 0.00537 0.00587 2.10858 A21 2.07671 -0.00029 0.00000 -0.00219 -0.00267 2.07405 A22 2.08820 -0.00099 0.00000 -0.01097 -0.01106 2.07714 A23 2.08046 0.00227 0.00000 0.01164 0.01139 2.09185 A24 2.09962 -0.00118 0.00000 -0.00059 -0.00045 2.09917 A25 1.91575 -0.00114 0.00000 -0.01295 -0.01484 1.90092 A26 1.70985 -0.00210 0.00000 -0.05941 -0.05952 1.65033 A27 1.76590 -0.00029 0.00000 0.05022 0.05245 1.81835 A28 1.57228 0.00312 0.00000 0.03714 0.03429 1.60657 A29 2.09549 0.00222 0.00000 0.02196 0.02152 2.11701 A30 2.10789 -0.00271 0.00000 -0.02190 -0.02099 2.08690 A31 2.01458 0.00016 0.00000 -0.01038 -0.01101 2.00357 A32 1.96841 -0.00192 0.00000 0.01489 0.01330 1.98171 D1 -0.68622 0.00048 0.00000 0.11162 0.10748 -0.57874 D2 -2.83205 0.00082 0.00000 0.12053 0.11739 -2.71466 D3 1.43310 0.00021 0.00000 0.11404 0.11038 1.54347 D4 1.51793 -0.00273 0.00000 0.03000 0.02628 1.54420 D5 -0.62791 -0.00238 0.00000 0.03891 0.03618 -0.59172 D6 -2.64595 -0.00300 0.00000 0.03242 0.02918 -2.61677 D7 -2.78572 -0.00079 0.00000 0.07032 0.07220 -2.71352 D8 1.35163 -0.00044 0.00000 0.07923 0.08211 1.43374 D9 -0.66641 -0.00105 0.00000 0.07274 0.07510 -0.59131 D10 1.61519 -0.00123 0.00000 -0.18118 -0.17993 1.43526 D11 -2.00162 -0.00053 0.00000 -0.14129 -0.13908 -2.14070 D12 -0.26768 -0.00111 0.00000 -0.15297 -0.15141 -0.41909 D13 -0.12457 -0.00189 0.00000 -0.14801 -0.14956 -0.27412 D14 2.54181 -0.00119 0.00000 -0.10813 -0.10871 2.43310 D15 -2.00743 -0.00177 0.00000 -0.11981 -0.12104 -2.12848 D16 -2.91138 0.00222 0.00000 -0.07156 -0.07240 -2.98378 D17 -0.24501 0.00292 0.00000 -0.03168 -0.03155 -0.27656 D18 1.48894 0.00234 0.00000 -0.04336 -0.04388 1.44505 D19 -1.93450 -0.00015 0.00000 -0.00838 -0.01014 -1.94464 D20 1.03735 0.00004 0.00000 0.00003 -0.00298 1.03437 D21 -0.02813 0.00085 0.00000 0.00118 0.00086 -0.02728 D22 2.94371 0.00105 0.00000 0.00960 0.00802 2.95173 D23 2.74774 -0.00234 0.00000 -0.02657 -0.02591 2.72184 D24 -0.56359 -0.00215 0.00000 -0.01815 -0.01875 -0.58234 D25 -1.20207 -0.00025 0.00000 0.02236 0.02382 -1.17824 D26 0.55264 0.00184 0.00000 0.04126 0.04144 0.59408 D27 -2.94372 -0.00150 0.00000 0.01064 0.01099 -2.93273 D28 1.16093 -0.00304 0.00000 0.12878 0.13137 1.29230 D29 -2.97713 -0.00146 0.00000 0.14751 0.14857 -2.82856 D30 -0.95301 -0.00063 0.00000 0.14999 0.15296 -0.80005 D31 -1.01241 -0.00178 0.00000 0.15855 0.16007 -0.85234 D32 1.13271 -0.00019 0.00000 0.17728 0.17728 1.30999 D33 -3.12636 0.00064 0.00000 0.17976 0.18167 -2.94469 D34 -3.02095 -0.00143 0.00000 0.16521 0.16560 -2.85535 D35 -0.87583 0.00015 0.00000 0.18393 0.18280 -0.69302 D36 1.14829 0.00098 0.00000 0.18642 0.18719 1.33548 D37 -3.00949 -0.00002 0.00000 -0.01286 -0.01173 -3.02121 D38 -0.05193 0.00044 0.00000 -0.01242 -0.01250 -0.06443 D39 -0.03622 -0.00007 0.00000 -0.00450 -0.00459 -0.04081 D40 2.92133 0.00039 0.00000 -0.00406 -0.00536 2.91597 D41 -1.06415 -0.00137 0.00000 -0.02157 -0.01877 -1.08292 D42 -2.94719 -0.00039 0.00000 -0.05049 -0.04932 -2.99650 D43 0.59184 0.00051 0.00000 -0.01817 -0.01737 0.57447 D44 1.89217 -0.00089 0.00000 -0.02223 -0.02067 1.87151 D45 0.00914 0.00009 0.00000 -0.05114 -0.05122 -0.04208 D46 -2.73502 0.00099 0.00000 -0.01882 -0.01927 -2.75430 D47 -0.04470 -0.00057 0.00000 -0.05211 -0.05253 -0.09723 D48 1.22025 0.00103 0.00000 -0.00160 -0.00348 1.21677 D49 -0.51347 0.00187 0.00000 0.04754 0.04749 -0.46598 D50 3.00811 0.00225 0.00000 0.07125 0.07015 3.07827 Item Value Threshold Converged? Maximum Force 0.025742 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.389968 0.001800 NO RMS Displacement 0.081858 0.001200 NO Predicted change in Energy=-6.761570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533245 -2.825758 0.150905 2 6 0 1.590901 -3.025382 0.007715 3 6 0 -0.806338 -1.500357 -0.179119 4 1 0 -0.633962 -3.624452 -0.599145 5 1 0 -0.619767 -3.137624 1.203044 6 1 0 -0.869738 -1.212758 -1.238822 7 1 0 -1.342398 -0.836337 0.513161 8 6 0 1.885552 -2.170979 -1.002641 9 1 0 2.240921 -2.567390 -1.966197 10 6 0 1.564143 -0.812984 -0.909229 11 1 0 1.711106 -0.168415 -1.788101 12 1 0 1.692391 -4.103402 -0.176378 13 1 0 1.613649 -2.705426 1.063475 14 6 0 0.875156 -0.347326 0.183147 15 1 0 0.492974 0.681587 0.220468 16 1 0 1.035049 -0.820471 1.173748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.138305 0.000000 3 C 1.392904 2.847343 0.000000 4 H 1.100287 2.382683 2.172076 0.000000 5 H 1.100791 2.515643 2.150773 1.866838 0.000000 6 H 2.155536 3.300637 1.099865 2.506201 3.119343 7 H 2.178016 3.694812 1.098879 3.084265 2.508796 8 C 2.758620 1.355597 2.893820 2.936554 3.475064 9 H 3.499267 2.128053 3.690257 3.354276 4.307294 10 C 3.094217 2.395038 2.573854 3.582202 3.825586 11 H 3.982252 3.376636 3.271149 4.342483 4.816235 12 H 2.587072 1.098324 3.608253 2.412477 2.860350 13 H 2.335898 1.103413 2.975327 2.942902 2.279127 14 C 2.850834 2.777598 2.070782 3.691743 3.325769 15 H 3.655056 3.871993 2.570751 4.525895 4.097563 16 H 2.743524 2.555432 2.383946 3.713631 2.847538 6 7 8 9 10 6 H 0.000000 7 H 1.853253 0.000000 8 C 2.926703 3.807701 0.000000 9 H 3.469914 4.688703 1.100849 0.000000 10 C 2.488419 3.236004 1.398634 2.157116 0.000000 11 H 2.837802 3.881471 2.158157 2.463231 1.099766 12 H 4.006134 4.512108 2.110517 2.421501 3.373480 13 H 3.700790 3.540418 2.151372 3.097004 2.734109 14 C 2.411560 2.294687 2.398479 3.378414 1.372890 15 H 2.752283 2.399658 3.401823 4.288669 2.158093 16 H 3.098806 2.467567 2.698869 3.790132 2.149137 11 12 13 14 15 11 H 0.000000 12 H 4.252308 0.000000 13 H 3.818038 1.870233 0.000000 14 C 2.148638 3.860729 2.623163 0.000000 15 H 2.498140 4.948960 3.665847 1.098234 0.000000 16 H 3.107214 3.610065 1.974840 1.109379 1.859776 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 -1.632230 0.327537 0.115001 2 6 0 0.087276 1.464083 -0.454132 3 6 0 -1.155170 -0.946868 0.412474 4 1 0 -1.819983 1.058898 0.915308 5 1 0 -2.197648 0.476445 -0.817667 6 1 0 -0.722303 -1.140293 1.404904 7 1 0 -1.535897 -1.836944 -0.107474 8 6 0 1.053548 0.920833 0.326152 9 1 0 1.495460 1.515257 1.140548 10 6 0 1.362516 -0.440548 0.240381 11 1 0 2.068339 -0.873910 0.963912 12 1 0 -0.248315 2.485787 -0.230941 13 1 0 -0.106474 1.098322 -1.476971 14 6 0 0.631658 -1.256388 -0.587314 15 1 0 0.762102 -2.346767 -0.573990 16 1 0 0.219127 -0.848686 -1.532998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4583701 3.9343408 2.5402811 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 143.0193582866 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) = 0.117379099234 A.U. after 14 cycles Convg = 0.7977D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000280547 0.011573352 -0.003615287 2 6 -0.008391055 -0.024281438 0.023679410 3 6 -0.002626835 -0.006590551 0.003550609 4 1 0.001936367 0.001675583 0.000704621 5 1 0.000088455 -0.001433945 -0.001836808 6 1 -0.004494390 -0.001349326 -0.001114509 7 1 -0.001174408 -0.001285216 0.002202704 8 6 0.008834086 0.019553498 -0.023306444 9 1 0.000854587 0.000958496 -0.001759689 10 6 0.009563295 -0.000920946 -0.012707381 11 1 0.000426109 0.000450350 -0.001023273 12 1 -0.000089735 -0.002536324 0.004025824 13 1 0.001536546 -0.003310643 -0.000606477 14 6 -0.003157919 0.002818099 0.014602970 15 1 -0.000356246 -0.000058800 -0.000915286 16 1 -0.002668310 0.004737811 -0.001880984 ------------------------------------------------------------------- Cartesian Forces: Max 0.024281438 RMS 0.007957549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033634155 RMS 0.004330774 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10638 -0.00323 0.00506 0.00797 0.00977 Eigenvalues --- 0.01231 0.01453 0.01581 0.02290 0.02326 Eigenvalues --- 0.02772 0.02984 0.03536 0.03599 0.03822 Eigenvalues --- 0.04077 0.04627 0.04772 0.05228 0.05450 Eigenvalues --- 0.06637 0.06921 0.08405 0.08663 0.08836 Eigenvalues --- 0.09628 0.15862 0.18154 0.31877 0.32450 Eigenvalues --- 0.33340 0.38593 0.38722 0.39037 0.39480 Eigenvalues --- 0.40658 0.40674 0.41347 0.42395 0.45809 Eigenvalues --- 0.47497 0.62007 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.68188 -0.56016 0.18824 0.15079 0.14942 R12 D14 D16 D46 D43 1 -0.11850 -0.11212 0.10764 0.08714 0.08232 RFO step: Lambda0=5.889466551D-05 Lambda=-6.26324472D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08410774 RMS(Int)= 0.00448331 Iteration 2 RMS(Cart)= 0.00514043 RMS(Int)= 0.00142055 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00142054 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04081 0.00027 0.00000 -0.01449 -0.01445 4.02636 R2 2.63221 -0.00694 0.00000 -0.01250 -0.01237 2.61984 R3 2.07924 -0.00187 0.00000 -0.00374 -0.00374 2.07550 R4 2.08019 -0.00136 0.00000 0.00239 0.00239 2.08258 R5 2.56171 0.03363 0.00000 0.04447 0.04389 2.60559 R6 2.07553 0.00181 0.00000 0.00100 0.00100 2.07653 R7 2.08515 -0.00084 0.00000 -0.00778 -0.00737 2.07778 R8 2.07844 0.00098 0.00000 -0.00079 -0.00079 2.07766 R9 2.07658 0.00118 0.00000 0.00600 0.00600 2.08258 R10 3.91321 0.00655 0.00000 0.01905 0.01902 3.93223 R11 2.08030 0.00147 0.00000 0.00005 0.00005 2.08035 R12 2.64304 0.00036 0.00000 -0.00469 -0.00550 2.63754 R13 2.07826 0.00114 0.00000 0.00075 0.00075 2.07901 R14 2.59439 0.01660 0.00000 0.01959 0.01937 2.61375 R15 3.73191 0.00475 0.00000 -0.02388 -0.02315 3.70876 R16 2.07536 0.00004 0.00000 0.00161 0.00161 2.07698 R17 2.09642 -0.00138 0.00000 -0.01196 -0.01182 2.08460 A1 1.84183 0.00806 0.00000 0.05586 0.04983 1.89166 A2 1.54831 -0.00294 0.00000 -0.00159 -0.00028 1.54803 A3 1.68669 -0.00457 0.00000 -0.08351 -0.08150 1.60519 A4 2.10744 0.00041 0.00000 0.02897 0.02934 2.13678 A5 2.07217 -0.00079 0.00000 -0.00623 -0.00544 2.06673 A6 2.02496 -0.00001 0.00000 -0.01216 -0.01336 2.01160 A7 1.77929 -0.00114 0.00000 -0.02130 -0.02259 1.75670 A8 1.76669 0.00211 0.00000 -0.00859 -0.00635 1.76034 A9 1.50007 -0.00185 0.00000 0.00853 0.00725 1.50732 A10 2.06419 0.00186 0.00000 0.01347 0.01278 2.07697 A11 2.12456 -0.00068 0.00000 -0.00122 -0.00089 2.12367 A12 2.02982 -0.00095 0.00000 -0.00439 -0.00405 2.02577 A13 2.08105 0.00008 0.00000 0.02318 0.02475 2.10580 A14 2.11925 -0.00152 0.00000 -0.03376 -0.03449 2.08476 A15 1.90622 -0.00305 0.00000 0.00085 -0.00557 1.90066 A16 2.00518 0.00062 0.00000 0.00101 0.00058 2.00577 A17 1.64062 0.00261 0.00000 -0.00221 -0.00009 1.64052 A18 1.52022 0.00281 0.00000 0.02339 0.02663 1.54685 A19 2.08929 0.00350 0.00000 0.00440 0.00461 2.09390 A20 2.10858 -0.00369 0.00000 -0.00715 -0.00747 2.10111 A21 2.07405 0.00006 0.00000 0.00253 0.00248 2.07653 A22 2.07714 0.00076 0.00000 0.00610 0.00600 2.08314 A23 2.09185 -0.00243 0.00000 -0.00587 -0.00604 2.08581 A24 2.09917 0.00155 0.00000 0.00135 0.00140 2.10058 A25 1.90092 0.00019 0.00000 0.02155 0.02064 1.92156 A26 1.65033 0.00464 0.00000 0.05231 0.05086 1.70119 A27 1.81835 -0.00063 0.00000 -0.04512 -0.04256 1.77579 A28 1.60657 -0.00328 0.00000 -0.01945 -0.02128 1.58529 A29 2.11701 -0.00196 0.00000 -0.01848 -0.01852 2.09848 A30 2.08690 0.00145 0.00000 0.00831 0.00896 2.09586 A31 2.00357 0.00018 0.00000 0.01479 0.01448 2.01804 A32 1.98171 0.00407 0.00000 -0.00502 -0.00639 1.97533 D1 -0.57874 -0.00003 0.00000 -0.14624 -0.14813 -0.72686 D2 -2.71466 -0.00242 0.00000 -0.14979 -0.15155 -2.86622 D3 1.54347 -0.00115 0.00000 -0.14674 -0.14863 1.39484 D4 1.54420 0.00065 0.00000 -0.10830 -0.10869 1.43551 D5 -0.59172 -0.00175 0.00000 -0.11184 -0.11212 -0.70384 D6 -2.61677 -0.00048 0.00000 -0.10880 -0.10920 -2.72597 D7 -2.71352 0.00015 0.00000 -0.12340 -0.12302 -2.83654 D8 1.43374 -0.00225 0.00000 -0.12694 -0.12645 1.30729 D9 -0.59131 -0.00098 0.00000 -0.12389 -0.12353 -0.71484 D10 1.43526 0.00299 0.00000 0.18593 0.18634 1.62161 D11 -2.14070 0.00096 0.00000 0.16109 0.16307 -1.97763 D12 -0.41909 0.00175 0.00000 0.17594 0.17723 -0.24186 D13 -0.27412 0.00127 0.00000 0.14162 0.14117 -0.13295 D14 2.43310 -0.00076 0.00000 0.11678 0.11790 2.55099 D15 -2.12848 0.00003 0.00000 0.13163 0.13206 -1.99642 D16 -2.98378 0.00231 0.00000 0.11720 0.11584 -2.86793 D17 -0.27656 0.00028 0.00000 0.09236 0.09257 -0.18399 D18 1.44505 0.00107 0.00000 0.10721 0.10673 1.55179 D19 -1.94464 -0.00234 0.00000 0.01705 0.01538 -1.92926 D20 1.03437 -0.00334 0.00000 0.01567 0.01294 1.04731 D21 -0.02728 0.00025 0.00000 -0.00150 -0.00180 -0.02907 D22 2.95173 -0.00075 0.00000 -0.00288 -0.00424 2.94749 D23 2.72184 0.00075 0.00000 0.02050 0.02107 2.74291 D24 -0.58234 -0.00025 0.00000 0.01912 0.01863 -0.56371 D25 -1.17824 0.00317 0.00000 -0.02304 -0.02059 -1.19884 D26 0.59408 0.00066 0.00000 -0.04292 -0.04275 0.55133 D27 -2.93273 0.00175 0.00000 -0.01755 -0.01696 -2.94968 D28 1.29230 0.00100 0.00000 -0.14899 -0.14753 1.14477 D29 -2.82856 0.00040 0.00000 -0.16193 -0.16151 -2.99007 D30 -0.80005 -0.00050 0.00000 -0.15972 -0.15828 -0.95833 D31 -0.85234 0.00066 0.00000 -0.17380 -0.17306 -1.02539 D32 1.30999 0.00006 0.00000 -0.18674 -0.18703 1.12295 D33 -2.94469 -0.00084 0.00000 -0.18453 -0.18380 -3.12849 D34 -2.85535 -0.00005 0.00000 -0.17612 -0.17523 -3.03058 D35 -0.69302 -0.00065 0.00000 -0.18906 -0.18921 -0.88224 D36 1.33548 -0.00155 0.00000 -0.18685 -0.18598 1.14951 D37 -3.02121 0.00051 0.00000 0.01112 0.01202 -3.00919 D38 -0.06443 -0.00002 0.00000 0.02090 0.02065 -0.04379 D39 -0.04081 -0.00016 0.00000 0.00994 0.00981 -0.03100 D40 2.91597 -0.00069 0.00000 0.01972 0.01844 2.93441 D41 -1.08292 0.00167 0.00000 -0.00429 -0.00156 -1.08447 D42 -2.99650 -0.00010 0.00000 0.02056 0.02178 -2.97473 D43 0.57447 0.00074 0.00000 0.00443 0.00485 0.57932 D44 1.87151 0.00104 0.00000 0.00610 0.00764 1.87914 D45 -0.04208 -0.00072 0.00000 0.03096 0.03097 -0.01111 D46 -2.75430 0.00011 0.00000 0.01483 0.01404 -2.74025 D47 -0.09723 -0.00013 0.00000 0.05734 0.05727 -0.03996 D48 1.21677 0.00063 0.00000 0.01074 0.00809 1.22486 D49 -0.46598 -0.00298 0.00000 -0.03928 -0.03931 -0.50529 D50 3.07827 -0.00166 0.00000 -0.04659 -0.04771 3.03055 Item Value Threshold Converged? Maximum Force 0.033634 0.000450 NO RMS Force 0.004331 0.000300 NO Maximum Displacement 0.343804 0.001800 NO RMS Displacement 0.083671 0.001200 NO Predicted change in Energy=-4.300691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530006 -2.817819 0.074724 2 6 0 1.590429 -3.025331 0.054830 3 6 0 -0.840349 -1.480899 -0.121035 4 1 0 -0.585067 -3.559662 -0.733308 5 1 0 -0.598666 -3.228139 1.095239 6 1 0 -1.035283 -1.092769 -1.131056 7 1 0 -1.310500 -0.908697 0.695094 8 6 0 1.918519 -2.189264 -0.991350 9 1 0 2.300925 -2.611245 -1.933488 10 6 0 1.588349 -0.834041 -0.942288 11 1 0 1.743554 -0.208508 -1.833904 12 1 0 1.690928 -4.111318 -0.079372 13 1 0 1.565147 -2.667204 1.094077 14 6 0 0.882373 -0.343650 0.141312 15 1 0 0.480265 0.679076 0.122907 16 1 0 1.035780 -0.778004 1.143649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.130657 0.000000 3 C 1.386358 2.885286 0.000000 4 H 1.098307 2.374753 2.182041 0.000000 5 H 1.102056 2.432225 2.142564 1.858407 0.000000 6 H 2.164487 3.469220 1.099448 2.538987 3.115578 7 H 2.153782 3.647666 1.102054 3.097450 2.458991 8 C 2.743514 1.378821 2.978352 2.865750 3.430647 9 H 3.477033 2.151670 3.798720 3.266325 4.238086 10 C 3.075242 2.407489 2.644136 3.492337 3.829655 11 H 3.952270 3.394887 3.351038 4.226585 4.814982 12 H 2.574769 1.098853 3.650781 2.431484 2.720655 13 H 2.334830 1.099513 2.944525 2.959601 2.235339 14 C 2.849695 2.774931 2.080848 3.641576 3.379902 15 H 3.640225 3.867781 2.543426 4.453642 4.168435 16 H 2.784804 2.558054 2.369250 3.726625 2.945662 6 7 8 9 10 6 H 0.000000 7 H 1.855923 0.000000 8 C 3.153850 3.861413 0.000000 9 H 3.752326 4.780220 1.100875 0.000000 10 C 2.643109 3.330154 1.395725 2.156084 0.000000 11 H 2.999642 4.026580 2.159607 2.468547 1.100164 12 H 4.201179 4.457034 2.139578 2.461719 3.390529 13 H 3.767267 3.394242 2.168480 3.116192 2.740037 14 C 2.420228 2.331233 2.400586 3.385126 1.383139 15 H 2.647403 2.460744 3.396692 4.285998 2.156853 16 H 3.092355 2.392345 2.707231 3.798702 2.158611 11 12 13 14 15 11 H 0.000000 12 H 4.279378 0.000000 13 H 3.827543 1.865012 0.000000 14 C 2.159022 3.859765 2.602469 0.000000 15 H 2.492553 4.945149 3.649346 1.099089 0.000000 16 H 3.113052 3.610537 1.962591 1.103122 1.863757 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 -1.515702 0.618574 0.181099 2 6 0 0.342268 1.424806 -0.480442 3 6 0 -1.364119 -0.749334 0.347951 4 1 0 -1.491418 1.321108 1.024980 5 1 0 -2.037489 0.982477 -0.718813 6 1 0 -1.089103 -1.167561 1.326848 7 1 0 -1.909866 -1.439822 -0.315307 8 6 0 1.222123 0.727540 0.320072 9 1 0 1.772832 1.250157 1.117265 10 6 0 1.277292 -0.665873 0.261714 11 1 0 1.891536 -1.212387 0.992731 12 1 0 0.182831 2.495296 -0.290423 13 1 0 0.062323 1.064727 -1.480893 14 6 0 0.405821 -1.348017 -0.567919 15 1 0 0.328775 -2.442843 -0.509459 16 1 0 0.083482 -0.897324 -1.521780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442277 3.8849088 2.5058283 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 142.6741093080 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) = 0.113496888679 A.U. after 15 cycles Convg = 0.2623D-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 0.003951504 0.001785462 0.001583258 2 6 -0.005099692 -0.007037443 0.000498702 3 6 -0.000772373 0.000355844 0.002147414 4 1 -0.000648353 0.002235961 -0.001173285 5 1 -0.001684861 -0.001385684 -0.001364096 6 1 -0.001348655 -0.001445083 -0.000335992 7 1 -0.000434175 -0.000356869 -0.000045987 8 6 0.002994329 0.002821649 -0.003624341 9 1 0.000579019 0.000125737 -0.000156990 10 6 0.002275386 -0.000380186 -0.002368259 11 1 0.000033175 0.000042085 -0.000174048 12 1 0.000736137 -0.000469942 0.002391542 13 1 0.003206480 -0.002008726 0.000957694 14 6 -0.003449134 0.002077197 0.000670803 15 1 0.000678292 -0.000099049 0.000526288 16 1 -0.001017080 0.003739044 0.000467298 ------------------------------------------------------------------- Cartesian Forces: Max 0.007037443 RMS 0.002121021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005967668 RMS 0.001093323 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 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10750 0.00037 0.00382 0.00759 0.01094 Eigenvalues --- 0.01199 0.01461 0.01595 0.02305 0.02311 Eigenvalues --- 0.02771 0.02970 0.03479 0.03624 0.03792 Eigenvalues --- 0.04080 0.04615 0.04769 0.05184 0.05362 Eigenvalues --- 0.06563 0.06692 0.08360 0.08658 0.08844 Eigenvalues --- 0.10061 0.15500 0.18178 0.32072 0.32440 Eigenvalues --- 0.33352 0.38594 0.38738 0.39168 0.39571 Eigenvalues --- 0.40659 0.40778 0.41440 0.42417 0.45946 Eigenvalues --- 0.48131 0.62464 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.68834 -0.55278 0.18741 0.15799 0.14636 R12 D16 D14 D46 D23 1 -0.11677 0.11386 -0.11051 0.08653 -0.08151 RFO step: Lambda0=1.732461861D-05 Lambda=-1.37529632D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05336162 RMS(Int)= 0.00168942 Iteration 2 RMS(Cart)= 0.00192788 RMS(Int)= 0.00058634 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00058634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02636 0.00003 0.00000 -0.02622 -0.02619 4.00017 R2 2.61984 -0.00068 0.00000 -0.00685 -0.00661 2.61323 R3 2.07550 -0.00061 0.00000 0.00104 0.00104 2.07654 R4 2.08258 -0.00064 0.00000 -0.00242 -0.00242 2.08016 R5 2.60559 0.00597 0.00000 0.00357 0.00338 2.60897 R6 2.07653 0.00024 0.00000 -0.00030 -0.00030 2.07623 R7 2.07778 0.00145 0.00000 -0.00081 -0.00059 2.07719 R8 2.07766 0.00004 0.00000 -0.00041 -0.00041 2.07724 R9 2.08258 -0.00003 0.00000 -0.00076 -0.00076 2.08182 R10 3.93223 0.00110 0.00000 0.02559 0.02569 3.95793 R11 2.08035 0.00029 0.00000 -0.00003 -0.00003 2.08032 R12 2.63754 0.00114 0.00000 0.00196 0.00163 2.63916 R13 2.07901 0.00017 0.00000 0.00063 0.00063 2.07964 R14 2.61375 0.00399 0.00000 -0.00018 -0.00033 2.61343 R15 3.70876 0.00417 0.00000 -0.02692 -0.02680 3.68196 R16 2.07698 -0.00035 0.00000 -0.00099 -0.00099 2.07598 R17 2.08460 0.00059 0.00000 -0.00141 -0.00155 2.08305 A1 1.89166 0.00223 0.00000 0.01748 0.01519 1.90684 A2 1.54803 -0.00018 0.00000 0.01380 0.01527 1.56330 A3 1.60519 -0.00050 0.00000 -0.01839 -0.01774 1.58745 A4 2.13678 -0.00131 0.00000 -0.02265 -0.02259 2.11419 A5 2.06673 0.00028 0.00000 0.01554 0.01567 2.08240 A6 2.01160 0.00041 0.00000 0.00153 0.00147 2.01307 A7 1.75670 -0.00023 0.00000 -0.01058 -0.01109 1.74562 A8 1.76034 0.00125 0.00000 0.00405 0.00512 1.76546 A9 1.50732 -0.00028 0.00000 0.02146 0.02082 1.52814 A10 2.07697 0.00072 0.00000 0.02553 0.02530 2.10227 A11 2.12367 -0.00077 0.00000 -0.02529 -0.02501 2.09866 A12 2.02577 -0.00025 0.00000 -0.00677 -0.00688 2.01889 A13 2.10580 -0.00099 0.00000 0.00185 0.00220 2.10800 A14 2.08476 0.00022 0.00000 0.00573 0.00557 2.09033 A15 1.90066 -0.00053 0.00000 0.00338 0.00097 1.90163 A16 2.00577 0.00033 0.00000 -0.00078 -0.00089 2.00488 A17 1.64052 0.00103 0.00000 -0.02787 -0.02710 1.61342 A18 1.54685 0.00069 0.00000 0.00883 0.00999 1.55685 A19 2.09390 0.00034 0.00000 0.00756 0.00767 2.10157 A20 2.10111 -0.00023 0.00000 -0.01160 -0.01181 2.08931 A21 2.07653 -0.00017 0.00000 0.00431 0.00437 2.08090 A22 2.08314 -0.00016 0.00000 -0.00791 -0.00785 2.07529 A23 2.08581 0.00007 0.00000 0.01011 0.00993 2.09574 A24 2.10058 0.00005 0.00000 -0.00261 -0.00252 2.09805 A25 1.92156 -0.00011 0.00000 0.04071 0.04068 1.96224 A26 1.70119 0.00083 0.00000 0.01179 0.01128 1.71247 A27 1.77579 0.00037 0.00000 -0.00409 -0.00317 1.77261 A28 1.58529 -0.00048 0.00000 -0.02929 -0.02988 1.55541 A29 2.09848 0.00013 0.00000 -0.00511 -0.00535 2.09313 A30 2.09586 -0.00035 0.00000 0.02168 0.02186 2.11773 A31 2.01804 -0.00009 0.00000 -0.00794 -0.00806 2.00998 A32 1.97533 0.00055 0.00000 -0.02740 -0.02789 1.94744 D1 -0.72686 0.00040 0.00000 -0.09873 -0.09907 -0.82594 D2 -2.86622 -0.00073 0.00000 -0.12391 -0.12415 -2.99037 D3 1.39484 -0.00045 0.00000 -0.12102 -0.12128 1.27356 D4 1.43551 -0.00064 0.00000 -0.11427 -0.11417 1.32134 D5 -0.70384 -0.00176 0.00000 -0.13945 -0.13925 -0.84309 D6 -2.72597 -0.00149 0.00000 -0.13656 -0.13638 -2.86235 D7 -2.83654 -0.00022 0.00000 -0.11220 -0.11229 -2.94883 D8 1.30729 -0.00135 0.00000 -0.13738 -0.13737 1.16992 D9 -0.71484 -0.00107 0.00000 -0.13449 -0.13450 -0.84933 D10 1.62161 0.00077 0.00000 0.07558 0.07545 1.69705 D11 -1.97763 -0.00024 0.00000 0.09230 0.09274 -1.88489 D12 -0.24186 0.00038 0.00000 0.10782 0.10818 -0.13368 D13 -0.13295 0.00002 0.00000 0.05601 0.05610 -0.07685 D14 2.55099 -0.00098 0.00000 0.07273 0.07340 2.62439 D15 -1.99642 -0.00037 0.00000 0.08825 0.08884 -1.90758 D16 -2.86793 0.00168 0.00000 0.07121 0.07067 -2.79727 D17 -0.18399 0.00068 0.00000 0.08793 0.08797 -0.09602 D18 1.55179 0.00129 0.00000 0.10345 0.10341 1.65519 D19 -1.92926 -0.00115 0.00000 0.01179 0.01113 -1.91813 D20 1.04731 -0.00159 0.00000 0.01404 0.01319 1.06049 D21 -0.02907 0.00049 0.00000 0.01972 0.01984 -0.00923 D22 2.94749 0.00004 0.00000 0.02197 0.02190 2.96939 D23 2.74291 -0.00050 0.00000 -0.00183 -0.00153 2.74138 D24 -0.56371 -0.00094 0.00000 0.00042 0.00053 -0.56319 D25 -1.19884 0.00132 0.00000 0.01081 0.01264 -1.18620 D26 0.55133 0.00084 0.00000 0.01038 0.01083 0.56217 D27 -2.94968 0.00008 0.00000 -0.00396 -0.00286 -2.95255 D28 1.14477 -0.00077 0.00000 -0.09509 -0.09479 1.04998 D29 -2.99007 -0.00025 0.00000 -0.09779 -0.09765 -3.08772 D30 -0.95833 -0.00042 0.00000 -0.11345 -0.11309 -1.07142 D31 -1.02539 0.00002 0.00000 -0.08533 -0.08525 -1.11064 D32 1.12295 0.00054 0.00000 -0.08802 -0.08811 1.03484 D33 -3.12849 0.00037 0.00000 -0.10369 -0.10355 3.05115 D34 -3.03058 -0.00037 0.00000 -0.08496 -0.08475 -3.11533 D35 -0.88224 0.00015 0.00000 -0.08765 -0.08761 -0.96984 D36 1.14951 -0.00001 0.00000 -0.10332 -0.10305 1.04646 D37 -3.00919 0.00038 0.00000 0.02233 0.02251 -2.98669 D38 -0.04379 0.00015 0.00000 0.01944 0.01939 -0.02439 D39 -0.03100 -0.00001 0.00000 0.02488 0.02487 -0.00613 D40 2.93441 -0.00024 0.00000 0.02199 0.02176 2.95617 D41 -1.08447 0.00075 0.00000 0.00282 0.00366 -1.08082 D42 -2.97473 -0.00028 0.00000 0.00169 0.00188 -2.97285 D43 0.57932 0.00062 0.00000 -0.02044 -0.02063 0.55869 D44 1.87914 0.00050 0.00000 -0.00063 -0.00002 1.87912 D45 -0.01111 -0.00053 0.00000 -0.00176 -0.00179 -0.01291 D46 -2.74025 0.00037 0.00000 -0.02388 -0.02431 -2.76456 D47 -0.03996 -0.00025 0.00000 -0.02648 -0.02639 -0.06635 D48 1.22486 -0.00005 0.00000 0.02473 0.02279 1.24765 D49 -0.50529 -0.00070 0.00000 0.02596 0.02554 -0.47975 D50 3.03055 0.00011 0.00000 0.00458 0.00384 3.03439 Item Value Threshold Converged? Maximum Force 0.005968 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.197321 0.001800 NO RMS Displacement 0.053313 0.001200 NO Predicted change in Energy=-8.906459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522418 -2.819450 0.034056 2 6 0 1.584364 -3.020430 0.077763 3 6 0 -0.850588 -1.480638 -0.076349 4 1 0 -0.559771 -3.487350 -0.837726 5 1 0 -0.608550 -3.316529 1.012421 6 1 0 -1.087275 -1.038292 -1.054417 7 1 0 -1.279322 -0.949488 0.788348 8 6 0 1.925221 -2.207621 -0.984891 9 1 0 2.320097 -2.643380 -1.915522 10 6 0 1.588610 -0.852526 -0.955591 11 1 0 1.731951 -0.249040 -1.864631 12 1 0 1.695433 -4.110918 0.002716 13 1 0 1.554879 -2.613873 1.098588 14 6 0 0.891432 -0.334669 0.120681 15 1 0 0.489662 0.686689 0.073248 16 1 0 1.022674 -0.739960 1.137336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.116798 0.000000 3 C 1.382861 2.885083 0.000000 4 H 1.098858 2.377698 2.165909 0.000000 5 H 1.100774 2.402110 2.148138 1.858656 0.000000 6 H 2.162490 3.514023 1.099231 2.514578 3.113095 7 H 2.153746 3.604780 1.101651 3.098809 2.470431 8 C 2.720942 1.380607 3.009828 2.799026 3.411587 9 H 3.451340 2.157928 3.845486 3.188662 4.195587 10 C 3.050350 2.401593 2.667822 3.401725 3.843422 11 H 3.910780 3.387518 3.374061 4.097947 4.812989 12 H 2.566658 1.098695 3.661536 2.486187 2.637972 13 H 2.343214 1.099201 2.907055 2.997335 2.276307 14 C 2.860177 2.774042 2.094444 3.600545 3.454943 15 H 3.649500 3.865375 2.552636 4.399293 4.256039 16 H 2.815816 2.576575 2.351754 3.735392 3.052082 6 7 8 9 10 6 H 0.000000 7 H 1.854873 0.000000 8 C 3.232228 3.872516 0.000000 9 H 3.863676 4.809990 1.100857 0.000000 10 C 2.684146 3.357940 1.396585 2.159560 0.000000 11 H 3.037664 4.073904 2.155768 2.466043 1.100498 12 H 4.278087 4.411465 2.156550 2.494696 3.398070 13 H 3.754845 3.301382 2.154781 3.109869 2.706129 14 C 2.406495 2.352861 2.408103 3.393722 1.382966 15 H 2.594979 2.513513 3.399635 4.288945 2.152992 16 H 3.056905 2.337709 2.733582 3.824429 2.171013 11 12 13 14 15 11 H 0.000000 12 H 4.289804 0.000000 13 H 3.795321 1.860600 0.000000 14 C 2.157608 3.862692 2.567340 0.000000 15 H 2.484803 4.947311 3.616589 1.098563 0.000000 16 H 3.123441 3.619851 1.948408 1.102303 1.857879 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 -1.460939 0.697815 0.215562 2 6 0 0.404378 1.395572 -0.501768 3 6 0 -1.426420 -0.681428 0.309374 4 1 0 -1.345875 1.330930 1.106300 5 1 0 -1.983327 1.167425 -0.631952 6 1 0 -1.211190 -1.174841 1.267773 7 1 0 -1.995192 -1.292906 -0.409116 8 6 0 1.258188 0.679431 0.313232 9 1 0 1.839643 1.189700 1.096444 10 6 0 1.240975 -0.716579 0.277057 11 1 0 1.815576 -1.275361 1.031174 12 1 0 0.289771 2.480497 -0.371633 13 1 0 0.119523 1.001452 -1.487552 14 6 0 0.351878 -1.377541 -0.550729 15 1 0 0.227337 -2.465560 -0.463873 16 1 0 0.035371 -0.944959 -1.513937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410953 3.8837176 2.5027661 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 142.6638630499 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) = 0.112642475876 A.U. after 13 cycles Convg = 0.3473D-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 0.002289006 -0.001622858 0.000383316 2 6 -0.002227127 -0.004930996 0.000116583 3 6 -0.000772747 0.003050707 0.001632269 4 1 -0.000759634 0.000817658 -0.000607766 5 1 -0.001409231 -0.000802884 -0.000512780 6 1 -0.001150819 -0.001345547 -0.000557141 7 1 -0.000572010 -0.000480405 -0.000081284 8 6 0.001830590 0.001016819 -0.001834490 9 1 0.000056867 0.000165216 0.000199589 10 6 0.001536918 0.000209068 -0.001569824 11 1 0.000362537 0.000544617 0.000142060 12 1 0.000517155 0.000372214 0.000498807 13 1 0.002106454 -0.002745867 0.002600696 14 6 -0.003223024 0.002082159 -0.000820589 15 1 0.000417387 0.000478579 0.000465588 16 1 0.000997679 0.003191519 -0.000055033 ------------------------------------------------------------------- Cartesian Forces: Max 0.004930996 RMS 0.001568774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004013370 RMS 0.000873190 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 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10712 0.00110 0.00627 0.00775 0.01166 Eigenvalues --- 0.01379 0.01564 0.01761 0.02294 0.02374 Eigenvalues --- 0.02691 0.02987 0.03434 0.03584 0.03685 Eigenvalues --- 0.04085 0.04574 0.04717 0.05200 0.05440 Eigenvalues --- 0.06572 0.06725 0.08174 0.08641 0.08842 Eigenvalues --- 0.10087 0.13636 0.18196 0.32028 0.32433 Eigenvalues --- 0.33198 0.38594 0.38735 0.39168 0.39567 Eigenvalues --- 0.40658 0.40676 0.41429 0.42416 0.45956 Eigenvalues --- 0.48110 0.62143 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.68888 -0.55486 0.18583 0.16065 0.14339 R12 D16 D14 D46 D26 1 -0.11665 0.11264 -0.10820 0.08428 0.08063 RFO step: Lambda0=1.850984209D-07 Lambda=-8.63008817D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04402913 RMS(Int)= 0.00139792 Iteration 2 RMS(Cart)= 0.00147128 RMS(Int)= 0.00051004 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00051004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00017 0.00100 0.00000 -0.02445 -0.02442 3.97575 R2 2.61323 0.00240 0.00000 0.00977 0.00986 2.62309 R3 2.07654 0.00001 0.00000 0.00322 0.00322 2.07976 R4 2.08016 0.00002 0.00000 -0.00020 -0.00020 2.07996 R5 2.60897 0.00370 0.00000 0.00505 0.00473 2.61370 R6 2.07623 -0.00035 0.00000 -0.00047 -0.00047 2.07577 R7 2.07719 0.00235 0.00000 0.01067 0.01085 2.08804 R8 2.07724 0.00020 0.00000 0.00023 0.00023 2.07747 R9 2.08182 -0.00007 0.00000 -0.00295 -0.00295 2.07887 R10 3.95793 0.00169 0.00000 0.02901 0.02904 3.98697 R11 2.08032 -0.00021 0.00000 -0.00065 -0.00065 2.07967 R12 2.63916 0.00160 0.00000 -0.00132 -0.00183 2.63733 R13 2.07964 0.00023 0.00000 0.00063 0.00063 2.08027 R14 2.61343 0.00212 0.00000 0.00340 0.00321 2.61664 R15 3.68196 0.00401 0.00000 0.00233 0.00276 3.68471 R16 2.07598 0.00027 0.00000 -0.00075 -0.00075 2.07523 R17 2.08305 0.00092 0.00000 -0.00719 -0.00706 2.07600 A1 1.90684 0.00078 0.00000 0.01038 0.00849 1.91533 A2 1.56330 0.00048 0.00000 0.01462 0.01567 1.57897 A3 1.58745 -0.00010 0.00000 0.00748 0.00798 1.59543 A4 2.11419 -0.00083 0.00000 -0.02447 -0.02428 2.08991 A5 2.08240 0.00020 0.00000 0.01570 0.01541 2.09781 A6 2.01307 0.00016 0.00000 -0.00465 -0.00494 2.00813 A7 1.74562 -0.00020 0.00000 -0.01227 -0.01260 1.73302 A8 1.76546 0.00057 0.00000 -0.00076 -0.00014 1.76532 A9 1.52814 0.00034 0.00000 0.01465 0.01405 1.54219 A10 2.10227 0.00019 0.00000 -0.01198 -0.01222 2.09005 A11 2.09866 -0.00060 0.00000 0.02587 0.02595 2.12461 A12 2.01889 0.00013 0.00000 -0.01333 -0.01309 2.00580 A13 2.10800 -0.00086 0.00000 -0.01026 -0.00999 2.09801 A14 2.09033 0.00000 0.00000 0.00310 0.00290 2.09323 A15 1.90163 -0.00012 0.00000 -0.00232 -0.00434 1.89729 A16 2.00488 0.00040 0.00000 0.01272 0.01274 2.01762 A17 1.61342 0.00064 0.00000 -0.02345 -0.02293 1.59049 A18 1.55685 0.00071 0.00000 0.01547 0.01636 1.57320 A19 2.10157 -0.00019 0.00000 -0.00597 -0.00582 2.09575 A20 2.08931 0.00060 0.00000 0.01116 0.01083 2.10014 A21 2.08090 -0.00044 0.00000 -0.00667 -0.00653 2.07437 A22 2.07529 0.00038 0.00000 0.00983 0.00992 2.08520 A23 2.09574 -0.00015 0.00000 -0.00950 -0.00970 2.08604 A24 2.09805 -0.00024 0.00000 0.00129 0.00135 2.09941 A25 1.96224 -0.00102 0.00000 -0.04028 -0.04092 1.92132 A26 1.71247 0.00061 0.00000 0.01161 0.01135 1.72382 A27 1.77261 0.00039 0.00000 0.00330 0.00383 1.77644 A28 1.55541 -0.00009 0.00000 -0.00483 -0.00544 1.54997 A29 2.09313 0.00024 0.00000 0.01796 0.01757 2.11070 A30 2.11773 -0.00076 0.00000 -0.02797 -0.02787 2.08986 A31 2.00998 0.00015 0.00000 0.00493 0.00521 2.01519 A32 1.94744 0.00116 0.00000 0.04305 0.04224 1.98967 D1 -0.82594 0.00034 0.00000 -0.07793 -0.07824 -0.90418 D2 -2.99037 0.00001 0.00000 -0.06039 -0.06069 -3.05106 D3 1.27356 -0.00022 0.00000 -0.04966 -0.05015 1.22341 D4 1.32134 -0.00019 0.00000 -0.09611 -0.09608 1.22526 D5 -0.84309 -0.00051 0.00000 -0.07857 -0.07852 -0.92161 D6 -2.86235 -0.00074 0.00000 -0.06784 -0.06798 -2.93033 D7 -2.94883 -0.00001 0.00000 -0.10055 -0.10058 -3.04941 D8 1.16992 -0.00034 0.00000 -0.08301 -0.08302 1.08690 D9 -0.84933 -0.00057 0.00000 -0.07227 -0.07248 -0.92182 D10 1.69705 0.00091 0.00000 0.06058 0.06047 1.75752 D11 -1.88489 -0.00018 0.00000 0.07825 0.07857 -1.80632 D12 -0.13368 0.00063 0.00000 0.09733 0.09737 -0.03631 D13 -0.07685 0.00016 0.00000 0.04673 0.04685 -0.03001 D14 2.62439 -0.00093 0.00000 0.06441 0.06495 2.68934 D15 -1.90758 -0.00013 0.00000 0.08348 0.08374 -1.82384 D16 -2.79727 0.00139 0.00000 0.08423 0.08384 -2.71343 D17 -0.09602 0.00030 0.00000 0.10190 0.10193 0.00591 D18 1.65519 0.00111 0.00000 0.12097 0.12073 1.77592 D19 -1.91813 -0.00040 0.00000 0.01551 0.01490 -1.90323 D20 1.06049 -0.00068 0.00000 0.00443 0.00386 1.06435 D21 -0.00923 0.00023 0.00000 0.00145 0.00163 -0.00760 D22 2.96939 -0.00004 0.00000 -0.00963 -0.00940 2.95999 D23 2.74138 -0.00056 0.00000 0.00018 0.00060 2.74198 D24 -0.56319 -0.00084 0.00000 -0.01090 -0.01043 -0.57362 D25 -1.18620 0.00038 0.00000 -0.03760 -0.03635 -1.22254 D26 0.56217 0.00031 0.00000 -0.04167 -0.04077 0.52140 D27 -2.95255 -0.00042 0.00000 -0.04312 -0.04210 -2.99464 D28 1.04998 -0.00072 0.00000 -0.07679 -0.07634 0.97363 D29 -3.08772 -0.00014 0.00000 -0.05277 -0.05242 -3.14014 D30 -1.07142 0.00003 0.00000 -0.04851 -0.04799 -1.11941 D31 -1.11064 -0.00002 0.00000 -0.05456 -0.05453 -1.16518 D32 1.03484 0.00055 0.00000 -0.03054 -0.03061 1.00423 D33 3.05115 0.00072 0.00000 -0.02628 -0.02618 3.02497 D34 -3.11533 -0.00046 0.00000 -0.06782 -0.06761 3.10024 D35 -0.96984 0.00012 0.00000 -0.04379 -0.04369 -1.01353 D36 1.04646 0.00028 0.00000 -0.03954 -0.03926 1.00720 D37 -2.98669 0.00007 0.00000 0.01735 0.01727 -2.96942 D38 -0.02439 0.00000 0.00000 0.02764 0.02761 0.00322 D39 -0.00613 -0.00018 0.00000 0.00644 0.00641 0.00028 D40 2.95617 -0.00026 0.00000 0.01674 0.01675 2.97291 D41 -1.08082 0.00057 0.00000 -0.00345 -0.00283 -1.08365 D42 -2.97285 -0.00038 0.00000 -0.02115 -0.02140 -2.99424 D43 0.55869 0.00070 0.00000 -0.00714 -0.00765 0.55104 D44 1.87912 0.00056 0.00000 0.00785 0.00847 1.88759 D45 -0.01291 -0.00039 0.00000 -0.00986 -0.01010 -0.02301 D46 -2.76456 0.00069 0.00000 0.00415 0.00365 -2.76091 D47 -0.06635 0.00021 0.00000 0.07490 0.07484 0.00849 D48 1.24765 -0.00031 0.00000 -0.03374 -0.03510 1.21255 D49 -0.47975 -0.00090 0.00000 -0.04214 -0.04292 -0.52267 D50 3.03439 0.00010 0.00000 -0.03196 -0.03302 3.00137 Item Value Threshold Converged? Maximum Force 0.004013 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.147588 0.001800 NO RMS Displacement 0.044005 0.001200 NO Predicted change in Energy=-5.048099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512668 -2.822042 0.007662 2 6 0 1.580403 -3.008676 0.110166 3 6 0 -0.861950 -1.479416 -0.038422 4 1 0 -0.530114 -3.422713 -0.914359 5 1 0 -0.636610 -3.394629 0.939463 6 1 0 -1.127807 -1.009615 -0.996116 7 1 0 -1.258647 -0.984252 0.860269 8 6 0 1.928679 -2.211706 -0.965255 9 1 0 2.330753 -2.667931 -1.882491 10 6 0 1.584821 -0.859204 -0.980670 11 1 0 1.720795 -0.276270 -1.904538 12 1 0 1.699981 -4.098484 0.042295 13 1 0 1.533929 -2.608521 1.139057 14 6 0 0.894887 -0.318360 0.091140 15 1 0 0.492776 0.702557 0.046426 16 1 0 1.057168 -0.718214 1.101405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.103874 0.000000 3 C 1.388080 2.885447 0.000000 4 H 1.100560 2.382302 2.157263 0.000000 5 H 1.100669 2.398299 2.162193 1.857091 0.000000 6 H 2.161217 3.543234 1.099350 2.487360 3.110633 7 H 2.158911 3.566673 1.100092 3.102605 2.490607 8 C 2.698009 1.383108 3.030326 2.741311 3.407046 9 H 3.417817 2.156343 3.873824 3.113123 4.158937 10 C 3.037926 2.410430 2.694287 3.323992 3.879439 11 H 3.889193 3.397762 3.405954 3.993388 4.834239 12 H 2.554666 1.098448 3.664631 2.518963 2.599996 13 H 2.348235 1.104943 2.898546 3.023193 2.317119 14 C 2.873431 2.776346 2.109814 3.560711 3.539572 15 H 3.665408 3.867847 2.569725 4.357437 4.342806 16 H 2.843722 2.550009 2.358315 3.727879 3.171484 6 7 8 9 10 6 H 0.000000 7 H 1.861163 0.000000 8 C 3.284522 3.872755 0.000000 9 H 3.936662 4.820923 1.100512 0.000000 10 C 2.716839 3.389691 1.395614 2.154342 0.000000 11 H 3.078565 4.125830 2.161338 2.468314 1.100833 12 H 4.314602 4.372757 2.151137 2.479749 3.398920 13 H 3.768329 3.242600 2.177479 3.125413 2.748807 14 C 2.398176 2.381739 2.401970 3.387834 1.384666 15 H 2.577735 2.564204 3.402682 4.296402 2.164853 16 H 3.042799 2.343485 2.694649 3.785109 2.152518 11 12 13 14 15 11 H 0.000000 12 H 4.289512 0.000000 13 H 3.838982 1.857538 0.000000 14 C 2.160238 3.865217 2.598335 0.000000 15 H 2.504476 4.950491 3.638829 1.098164 0.000000 16 H 3.109889 3.600160 1.949867 1.098570 1.857447 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 -1.456677 0.673786 0.245490 2 6 0 0.364968 1.397176 -0.519104 3 6 0 -1.435430 -0.713852 0.273316 4 1 0 -1.301815 1.240987 1.175830 5 1 0 -2.025428 1.203207 -0.534066 6 1 0 -1.236675 -1.245212 1.214976 7 1 0 -1.983934 -1.286648 -0.489082 8 6 0 1.240564 0.707843 0.300127 9 1 0 1.809654 1.244254 1.074418 10 6 0 1.258631 -0.687649 0.296397 11 1 0 1.838090 -1.223873 1.063551 12 1 0 0.234770 2.480094 -0.389001 13 1 0 0.067297 1.008056 -1.509495 14 6 0 0.395535 -1.378944 -0.536954 15 1 0 0.290967 -2.469541 -0.461940 16 1 0 0.101531 -0.941491 -1.500827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4295068 3.8758963 2.4965612 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 142.5655716793 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) = 0.112342865903 A.U. after 13 cycles Convg = 0.2931D-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 0.000299229 0.001361016 -0.001633446 2 6 -0.004185885 -0.003088426 0.001958376 3 6 0.004317684 -0.000929390 0.001515458 4 1 -0.000963170 0.000170840 0.000230629 5 1 -0.000206103 0.000789752 -0.000180047 6 1 -0.001180132 -0.000715488 0.000161088 7 1 -0.000886520 -0.000302455 -0.000258695 8 6 0.001395978 0.000991711 -0.001519687 9 1 0.000458788 -0.000379644 -0.000048093 10 6 0.000069134 0.001338644 0.000471824 11 1 0.000487906 -0.000262658 0.000389413 12 1 0.000741203 -0.000387405 0.000591936 13 1 0.002583827 -0.002250458 -0.002224241 14 6 -0.003195366 0.000765904 -0.002331899 15 1 0.000250893 -0.000302520 -0.000511953 16 1 0.000012535 0.003200578 0.003389337 ------------------------------------------------------------------- Cartesian Forces: Max 0.004317684 RMS 0.001620757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003044022 RMS 0.000719340 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 12 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10680 0.00064 0.00579 0.00864 0.01106 Eigenvalues --- 0.01405 0.01575 0.02013 0.02287 0.02366 Eigenvalues --- 0.02534 0.02999 0.03150 0.03552 0.03693 Eigenvalues --- 0.04116 0.04514 0.04766 0.05204 0.05426 Eigenvalues --- 0.06529 0.06759 0.07962 0.08637 0.08850 Eigenvalues --- 0.10045 0.12065 0.18223 0.32050 0.32509 Eigenvalues --- 0.33115 0.38595 0.38735 0.39162 0.39556 Eigenvalues --- 0.40630 0.40668 0.41431 0.42419 0.45980 Eigenvalues --- 0.48197 0.61569 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.67984 -0.56597 0.18581 0.16238 0.14062 R12 D16 D14 D23 D46 1 -0.11709 0.11626 -0.10699 -0.08448 0.08338 RFO step: Lambda0=1.288537098D-05 Lambda=-9.14408833D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03580458 RMS(Int)= 0.00098357 Iteration 2 RMS(Cart)= 0.00101437 RMS(Int)= 0.00048134 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00048134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97575 -0.00017 0.00000 -0.09293 -0.09334 3.88241 R2 2.62309 -0.00183 0.00000 -0.01311 -0.01329 2.60980 R3 2.07976 -0.00027 0.00000 0.00293 0.00293 2.08269 R4 2.07996 -0.00054 0.00000 0.00131 0.00131 2.08127 R5 2.61370 0.00216 0.00000 0.00101 0.00065 2.61434 R6 2.07577 0.00043 0.00000 0.00370 0.00370 2.07946 R7 2.08804 -0.00128 0.00000 -0.01229 -0.01241 2.07563 R8 2.07747 -0.00016 0.00000 -0.00092 -0.00092 2.07655 R9 2.07887 -0.00003 0.00000 -0.00273 -0.00273 2.07614 R10 3.98697 -0.00073 0.00000 0.08459 0.08488 4.07185 R11 2.07967 0.00037 0.00000 0.00055 0.00055 2.08022 R12 2.63733 0.00145 0.00000 0.00402 0.00376 2.64109 R13 2.08027 -0.00041 0.00000 0.00064 0.00064 2.08091 R14 2.61664 0.00052 0.00000 -0.01080 -0.01070 2.60594 R15 3.68471 0.00304 0.00000 0.10643 0.10686 3.79158 R16 2.07523 -0.00035 0.00000 -0.00245 -0.00245 2.07278 R17 2.07600 0.00254 0.00000 0.01023 0.01066 2.08665 A1 1.91533 0.00035 0.00000 -0.00074 -0.00200 1.91333 A2 1.57897 0.00042 0.00000 0.02082 0.02159 1.60056 A3 1.59543 -0.00006 0.00000 0.02550 0.02586 1.62130 A4 2.08991 -0.00011 0.00000 -0.00238 -0.00258 2.08733 A5 2.09781 -0.00045 0.00000 -0.00667 -0.00674 2.09107 A6 2.00813 0.00027 0.00000 -0.01113 -0.01183 1.99630 A7 1.73302 -0.00020 0.00000 0.01002 0.01092 1.74394 A8 1.76532 0.00082 0.00000 0.02536 0.02547 1.79080 A9 1.54219 0.00026 0.00000 0.04008 0.03962 1.58181 A10 2.09005 0.00044 0.00000 0.00782 0.00663 2.09668 A11 2.12461 -0.00080 0.00000 -0.03481 -0.03582 2.08879 A12 2.00580 0.00001 0.00000 -0.00200 -0.00326 2.00254 A13 2.09801 -0.00071 0.00000 0.00062 0.00073 2.09873 A14 2.09323 0.00014 0.00000 0.01735 0.01719 2.11042 A15 1.89729 0.00112 0.00000 0.01715 0.01648 1.91377 A16 2.01762 0.00006 0.00000 -0.00165 -0.00250 2.01512 A17 1.59049 0.00034 0.00000 -0.03994 -0.03985 1.55064 A18 1.57320 -0.00021 0.00000 -0.01996 -0.01954 1.55366 A19 2.09575 -0.00016 0.00000 -0.00249 -0.00244 2.09331 A20 2.10014 -0.00029 0.00000 -0.00484 -0.00502 2.09512 A21 2.07437 0.00041 0.00000 0.00610 0.00624 2.08061 A22 2.08520 -0.00063 0.00000 -0.01686 -0.01697 2.06823 A23 2.08604 0.00056 0.00000 0.02290 0.02317 2.10921 A24 2.09941 0.00003 0.00000 -0.00608 -0.00620 2.09321 A25 1.92132 0.00126 0.00000 0.04005 0.03986 1.96119 A26 1.72382 -0.00019 0.00000 -0.02559 -0.02550 1.69831 A27 1.77644 0.00061 0.00000 -0.02308 -0.02342 1.75302 A28 1.54997 0.00002 0.00000 -0.00579 -0.00492 1.54505 A29 2.11070 -0.00013 0.00000 -0.00554 -0.00673 2.10397 A30 2.08986 -0.00013 0.00000 0.03429 0.03397 2.12383 A31 2.01519 0.00010 0.00000 -0.00624 -0.00681 2.00838 A32 1.98967 -0.00138 0.00000 -0.07541 -0.07438 1.91529 D1 -0.90418 0.00029 0.00000 -0.04399 -0.04392 -0.94809 D2 -3.05106 -0.00037 0.00000 -0.06397 -0.06378 -3.11484 D3 1.22341 -0.00048 0.00000 -0.07165 -0.07178 1.15164 D4 1.22526 0.00044 0.00000 -0.03783 -0.03784 1.18742 D5 -0.92161 -0.00023 0.00000 -0.05782 -0.05771 -0.97933 D6 -2.93033 -0.00034 0.00000 -0.06549 -0.06570 -2.99603 D7 -3.04941 0.00072 0.00000 -0.04780 -0.04763 -3.09704 D8 1.08690 0.00005 0.00000 -0.06778 -0.06749 1.01940 D9 -0.92182 -0.00006 0.00000 -0.07546 -0.07549 -0.99730 D10 1.75752 0.00095 0.00000 0.01498 0.01515 1.77267 D11 -1.80632 -0.00042 0.00000 0.05871 0.05902 -1.74730 D12 -0.03631 0.00012 0.00000 0.05315 0.05367 0.01736 D13 -0.03001 0.00025 0.00000 -0.00944 -0.00932 -0.03932 D14 2.68934 -0.00113 0.00000 0.03429 0.03455 2.72389 D15 -1.82384 -0.00059 0.00000 0.02873 0.02921 -1.79463 D16 -2.71343 0.00089 0.00000 0.04332 0.04302 -2.67041 D17 0.00591 -0.00048 0.00000 0.08705 0.08689 0.09280 D18 1.77592 0.00006 0.00000 0.08149 0.08154 1.85747 D19 -1.90323 -0.00059 0.00000 0.02399 0.02339 -1.87984 D20 1.06435 -0.00077 0.00000 0.01644 0.01613 1.08048 D21 -0.00760 0.00043 0.00000 0.06409 0.06432 0.05672 D22 2.95999 0.00025 0.00000 0.05654 0.05706 3.01705 D23 2.74198 -0.00062 0.00000 -0.02301 -0.02222 2.71976 D24 -0.57362 -0.00079 0.00000 -0.03056 -0.02948 -0.60310 D25 -1.22254 0.00096 0.00000 -0.00198 -0.00069 -1.22324 D26 0.52140 0.00082 0.00000 0.03204 0.03221 0.55360 D27 -2.99464 -0.00008 0.00000 -0.04864 -0.04729 -3.04194 D28 0.97363 -0.00046 0.00000 -0.06209 -0.06202 0.91162 D29 -3.14014 -0.00047 0.00000 -0.08478 -0.08462 3.05842 D30 -1.11941 -0.00031 0.00000 -0.09425 -0.09418 -1.21359 D31 -1.16518 -0.00009 0.00000 -0.05032 -0.05003 -1.21521 D32 1.00423 -0.00010 0.00000 -0.07301 -0.07263 0.93160 D33 3.02497 0.00005 0.00000 -0.08248 -0.08220 2.94277 D34 3.10024 -0.00015 0.00000 -0.04774 -0.04793 3.05231 D35 -1.01353 -0.00016 0.00000 -0.07042 -0.07053 -1.08407 D36 1.00720 0.00000 0.00000 -0.07989 -0.08010 0.92711 D37 -2.96942 0.00025 0.00000 0.02278 0.02263 -2.94679 D38 0.00322 0.00003 0.00000 0.02192 0.02201 0.02523 D39 0.00028 0.00003 0.00000 0.01448 0.01457 0.01485 D40 2.97291 -0.00020 0.00000 0.01363 0.01396 2.98687 D41 -1.08365 0.00092 0.00000 0.03162 0.03143 -1.05222 D42 -2.99424 0.00035 0.00000 0.07962 0.07928 -2.91496 D43 0.55104 0.00080 0.00000 0.01651 0.01620 0.56724 D44 1.88759 0.00063 0.00000 0.02973 0.02980 1.91739 D45 -0.02301 0.00006 0.00000 0.07773 0.07765 0.05464 D46 -2.76091 0.00051 0.00000 0.01462 0.01457 -2.74634 D47 0.00849 -0.00038 0.00000 -0.03069 -0.03092 -0.02243 D48 1.21255 -0.00072 0.00000 -0.02519 -0.02577 1.18679 D49 -0.52267 -0.00049 0.00000 0.00514 0.00466 -0.51801 D50 3.00137 -0.00002 0.00000 -0.05415 -0.05457 2.94680 Item Value Threshold Converged? Maximum Force 0.003044 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.159599 0.001800 NO RMS Displacement 0.035761 0.001200 NO Predicted change in Energy=-5.343690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500424 -2.839272 -0.015215 2 6 0 1.542880 -3.011514 0.111797 3 6 0 -0.854465 -1.504378 -0.012487 4 1 0 -0.522472 -3.406304 -0.960011 5 1 0 -0.663900 -3.450904 0.885995 6 1 0 -1.120783 -1.000398 -0.951943 7 1 0 -1.217829 -1.018606 0.903494 8 6 0 1.915913 -2.218693 -0.958820 9 1 0 2.316128 -2.683046 -1.873136 10 6 0 1.588130 -0.860128 -0.971099 11 1 0 1.727701 -0.294354 -1.905440 12 1 0 1.694998 -4.100630 0.072062 13 1 0 1.527963 -2.586155 1.124354 14 6 0 0.918890 -0.284582 0.088387 15 1 0 0.478139 0.715248 -0.007527 16 1 0 1.065529 -0.633758 1.125620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.054481 0.000000 3 C 1.381048 2.834461 0.000000 4 H 1.102112 2.360151 2.150661 0.000000 5 H 1.101362 2.379564 2.152335 1.851953 0.000000 6 H 2.154939 3.503032 1.098863 2.479198 3.097053 7 H 2.161833 3.495709 1.098649 3.107615 2.494638 8 C 2.667244 1.383452 3.013435 2.712221 3.402517 9 H 3.377756 2.155403 3.860561 3.068314 4.133156 10 C 3.031960 2.408978 2.701901 3.307230 3.902891 11 H 3.874803 3.389154 3.422720 3.954914 4.845170 12 H 2.533480 1.100405 3.639703 2.542526 2.578571 13 H 2.340308 1.098374 2.852826 3.036694 2.368306 14 C 2.924316 2.797512 2.154732 3.594692 3.628636 15 H 3.686767 3.877714 2.588938 4.346911 4.411288 16 H 2.935644 2.628579 2.395756 3.815576 3.314311 6 7 8 9 10 6 H 0.000000 7 H 1.858063 0.000000 8 C 3.271974 3.837807 0.000000 9 H 3.936020 4.792586 1.100804 0.000000 10 C 2.712609 3.378257 1.397602 2.160250 0.000000 11 H 3.085695 4.134102 2.152812 2.460313 1.101169 12 H 4.311456 4.321425 2.157129 2.485788 3.405945 13 H 3.720416 3.169442 2.150616 3.100893 2.715459 14 C 2.398946 2.401825 2.414846 3.398892 1.379002 15 H 2.528223 2.590853 3.402964 4.290349 2.154614 16 H 3.038199 2.326192 2.753192 3.841369 2.172692 11 12 13 14 15 11 H 0.000000 12 H 4.289444 0.000000 13 H 3.804195 1.851717 0.000000 14 C 2.151654 3.894205 2.596428 0.000000 15 H 2.486518 4.967873 3.644523 1.096869 0.000000 16 H 3.121057 3.677692 2.006415 1.104210 1.857112 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 -1.563752 0.339472 0.251199 2 6 0 -0.000094 1.418221 -0.531211 3 6 0 -1.241980 -1.003535 0.260617 4 1 0 -1.532207 0.913339 1.191589 5 1 0 -2.276585 0.726470 -0.493852 6 1 0 -0.920501 -1.489210 1.192428 7 1 0 -1.619238 -1.679875 -0.518657 8 6 0 1.024665 0.981982 0.289460 9 1 0 1.441622 1.656146 1.053279 10 6 0 1.383924 -0.368595 0.302430 11 1 0 2.066832 -0.723117 1.090164 12 1 0 -0.363028 2.454494 -0.458351 13 1 0 -0.149634 0.946736 -1.511907 14 6 0 0.748593 -1.277211 -0.517580 15 1 0 0.877057 -2.355114 -0.360282 16 1 0 0.367546 -0.991878 -1.513907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4179912 3.8954368 2.4969016 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 142.5978219722 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) = 0.112355459669 A.U. after 15 cycles Convg = 0.2940D-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 0.000596488 -0.006594629 -0.000981289 2 6 -0.000007148 -0.004133055 0.001896196 3 6 0.003381142 0.008334406 0.000246915 4 1 -0.001302353 0.000240656 -0.000027616 5 1 0.001000050 0.000422569 0.000735584 6 1 -0.001453658 -0.000387062 -0.000169347 7 1 -0.001373928 -0.001013345 0.000362794 8 6 0.001354403 0.003466803 -0.003252922 9 1 0.000277276 0.000587071 -0.000045236 10 6 0.003358751 -0.002158448 -0.002961634 11 1 0.000216927 0.000444884 -0.000169272 12 1 -0.001095205 0.000549656 -0.000506898 13 1 0.000476323 -0.001188740 0.003912440 14 6 -0.006832013 -0.002177949 0.003228472 15 1 0.001308174 0.001542414 0.000224972 16 1 0.000094771 0.002064769 -0.002493160 ------------------------------------------------------------------- Cartesian Forces: Max 0.008334406 RMS 0.002501142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005711570 RMS 0.001122469 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10635 -0.00015 0.00673 0.01010 0.01102 Eigenvalues --- 0.01404 0.01577 0.02105 0.02354 0.02406 Eigenvalues --- 0.02560 0.03006 0.03151 0.03546 0.03727 Eigenvalues --- 0.04126 0.04528 0.04769 0.05247 0.05454 Eigenvalues --- 0.06548 0.06748 0.07952 0.08628 0.08855 Eigenvalues --- 0.09993 0.12013 0.18233 0.32173 0.32619 Eigenvalues --- 0.33284 0.38595 0.38735 0.39158 0.39558 Eigenvalues --- 0.40629 0.40671 0.41447 0.42419 0.45961 Eigenvalues --- 0.48188 0.61582 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.66174 0.58457 -0.18439 -0.16047 -0.13825 D16 R12 D14 D18 D46 1 -0.12407 0.11717 0.09941 -0.09345 -0.08742 RFO step: Lambda0=1.347034486D-04 Lambda=-9.85089466D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09866010 RMS(Int)= 0.00626951 Iteration 2 RMS(Cart)= 0.00728336 RMS(Int)= 0.00226945 Iteration 3 RMS(Cart)= 0.00002749 RMS(Int)= 0.00226934 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00226934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88241 0.00021 0.00000 0.08117 0.08115 3.96356 R2 2.60980 0.00571 0.00000 0.01645 0.01650 2.62631 R3 2.08269 -0.00007 0.00000 -0.00092 -0.00092 2.08177 R4 2.08127 0.00022 0.00000 0.00008 0.00008 2.08135 R5 2.61434 0.00540 0.00000 0.01337 0.01441 2.62875 R6 2.07946 -0.00068 0.00000 -0.00286 -0.00286 2.07660 R7 2.07563 0.00305 0.00000 0.01120 0.01094 2.08656 R8 2.07655 0.00032 0.00000 0.00077 0.00077 2.07732 R9 2.07614 0.00031 0.00000 0.00293 0.00293 2.07908 R10 4.07185 -0.00155 0.00000 0.02718 0.02693 4.09879 R11 2.08022 -0.00011 0.00000 0.00027 0.00027 2.08049 R12 2.64109 -0.00081 0.00000 -0.00322 -0.00270 2.63838 R13 2.08091 0.00040 0.00000 0.00209 0.00209 2.08300 R14 2.60594 0.00395 0.00000 0.00186 0.00132 2.60725 R15 3.79158 0.00185 0.00000 0.02958 0.02924 3.82082 R16 2.07278 0.00086 0.00000 0.00867 0.00867 2.08145 R17 2.08665 -0.00156 0.00000 -0.02411 -0.02409 2.06257 A1 1.91333 -0.00032 0.00000 -0.01576 -0.02536 1.88797 A2 1.60056 0.00113 0.00000 0.07918 0.08188 1.68244 A3 1.62130 -0.00064 0.00000 -0.07334 -0.06760 1.55370 A4 2.08733 -0.00053 0.00000 -0.02141 -0.01998 2.06735 A5 2.09107 0.00021 0.00000 0.01923 0.01766 2.10873 A6 1.99630 0.00028 0.00000 0.00829 0.00939 2.00568 A7 1.74394 0.00062 0.00000 -0.00896 -0.01285 1.73109 A8 1.79080 -0.00047 0.00000 -0.03290 -0.02930 1.76150 A9 1.58181 -0.00051 0.00000 -0.00111 -0.00164 1.58017 A10 2.09668 0.00006 0.00000 0.01171 0.01094 2.10762 A11 2.08879 -0.00016 0.00000 0.02967 0.03047 2.11926 A12 2.00254 0.00024 0.00000 -0.02148 -0.02218 1.98036 A13 2.09873 -0.00025 0.00000 0.01724 0.01658 2.11531 A14 2.11042 -0.00046 0.00000 -0.01269 -0.01160 2.09882 A15 1.91377 -0.00023 0.00000 -0.00570 -0.01543 1.89834 A16 2.01512 0.00024 0.00000 -0.00375 -0.00337 2.01174 A17 1.55064 0.00089 0.00000 -0.04644 -0.04059 1.51005 A18 1.55366 0.00076 0.00000 0.04912 0.05179 1.60544 A19 2.09331 0.00062 0.00000 0.01270 0.01268 2.10599 A20 2.09512 0.00007 0.00000 -0.00518 -0.00541 2.08971 A21 2.08061 -0.00069 0.00000 -0.01112 -0.01134 2.06927 A22 2.06823 0.00043 0.00000 0.00355 0.00409 2.07232 A23 2.10921 -0.00040 0.00000 -0.00517 -0.00667 2.10254 A24 2.09321 -0.00003 0.00000 0.00081 0.00160 2.09481 A25 1.96119 -0.00144 0.00000 -0.02963 -0.03049 1.93069 A26 1.69831 0.00158 0.00000 0.07605 0.07258 1.77090 A27 1.75302 0.00038 0.00000 0.02778 0.02982 1.78284 A28 1.54505 -0.00053 0.00000 -0.07287 -0.07419 1.47086 A29 2.10397 -0.00016 0.00000 0.00258 0.00051 2.10448 A30 2.12383 -0.00033 0.00000 0.01326 0.01460 2.13842 A31 2.00838 -0.00001 0.00000 -0.02777 -0.02738 1.98100 A32 1.91529 0.00179 0.00000 0.00723 0.00679 1.92208 D1 -0.94809 0.00026 0.00000 -0.18446 -0.18433 -1.13242 D2 -3.11484 0.00013 0.00000 -0.18177 -0.18135 2.98699 D3 1.15164 0.00007 0.00000 -0.15542 -0.15503 0.99661 D4 1.18742 0.00010 0.00000 -0.17707 -0.17700 1.01041 D5 -0.97933 -0.00004 0.00000 -0.17438 -0.17403 -1.15335 D6 -2.99603 -0.00010 0.00000 -0.14802 -0.14771 3.13944 D7 -3.09704 0.00042 0.00000 -0.16738 -0.16919 3.01696 D8 1.01940 0.00029 0.00000 -0.16469 -0.16621 0.85319 D9 -0.99730 0.00023 0.00000 -0.13833 -0.13989 -1.13719 D10 1.77267 0.00124 0.00000 0.17658 0.17374 1.94641 D11 -1.74730 -0.00018 0.00000 0.17831 0.17801 -1.56929 D12 0.01736 0.00040 0.00000 0.23026 0.22706 0.24443 D13 -0.03932 0.00030 0.00000 0.09852 0.09845 0.05913 D14 2.72389 -0.00111 0.00000 0.10025 0.10273 2.82662 D15 -1.79463 -0.00054 0.00000 0.15220 0.15178 -1.64285 D16 -2.67041 0.00031 0.00000 0.08285 0.08023 -2.59018 D17 0.09280 -0.00110 0.00000 0.08457 0.08450 0.17731 D18 1.85747 -0.00052 0.00000 0.13653 0.13356 1.99102 D19 -1.87984 -0.00040 0.00000 0.02073 0.01896 -1.86088 D20 1.08048 -0.00050 0.00000 -0.00330 -0.00657 1.07391 D21 0.05672 -0.00052 0.00000 -0.02099 -0.02143 0.03530 D22 3.01705 -0.00062 0.00000 -0.04502 -0.04696 2.97009 D23 2.71976 -0.00013 0.00000 0.02022 0.02161 2.74137 D24 -0.60310 -0.00022 0.00000 -0.00382 -0.00392 -0.60702 D25 -1.22324 -0.00035 0.00000 -0.02228 -0.01697 -1.24020 D26 0.55360 0.00005 0.00000 -0.02944 -0.02901 0.52459 D27 -3.04194 0.00038 0.00000 0.01746 0.01862 -3.02331 D28 0.91162 -0.00034 0.00000 -0.20151 -0.20315 0.70847 D29 3.05842 0.00007 0.00000 -0.16818 -0.16702 2.89140 D30 -1.21359 -0.00002 0.00000 -0.20880 -0.20851 -1.42210 D31 -1.21521 -0.00039 0.00000 -0.20006 -0.20270 -1.41790 D32 0.93160 0.00002 0.00000 -0.16673 -0.16657 0.76503 D33 2.94277 -0.00007 0.00000 -0.20735 -0.20806 2.73471 D34 3.05231 -0.00058 0.00000 -0.19614 -0.19760 2.85471 D35 -1.08407 -0.00017 0.00000 -0.16281 -0.16147 -1.24554 D36 0.92711 -0.00026 0.00000 -0.20343 -0.20296 0.72414 D37 -2.94679 -0.00026 0.00000 0.03309 0.03429 -2.91250 D38 0.02523 -0.00026 0.00000 0.02776 0.02801 0.05323 D39 0.01485 -0.00023 0.00000 0.01169 0.01177 0.02662 D40 2.98687 -0.00022 0.00000 0.00637 0.00549 2.99236 D41 -1.05222 0.00032 0.00000 0.02092 0.02414 -1.02808 D42 -2.91496 -0.00112 0.00000 -0.06307 -0.06213 -2.97710 D43 0.56724 0.00063 0.00000 -0.01591 -0.01594 0.55130 D44 1.91739 0.00037 0.00000 0.01577 0.01801 1.93540 D45 0.05464 -0.00107 0.00000 -0.06822 -0.06827 -0.01362 D46 -2.74634 0.00068 0.00000 -0.02106 -0.02207 -2.76841 D47 -0.02243 0.00031 0.00000 0.04250 0.04211 0.01969 D48 1.18679 0.00066 0.00000 0.02927 0.02326 1.21005 D49 -0.51801 -0.00085 0.00000 -0.01583 -0.01659 -0.53460 D50 2.94680 0.00083 0.00000 0.02388 0.02220 2.96900 Item Value Threshold Converged? Maximum Force 0.005712 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.357118 0.001800 NO RMS Displacement 0.100194 0.001200 NO Predicted change in Energy=-7.152555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518359 -2.839755 -0.088805 2 6 0 1.558502 -2.990272 0.162557 3 6 0 -0.880156 -1.508655 0.080809 4 1 0 -0.550454 -3.267111 -1.103652 5 1 0 -0.650806 -3.568788 0.726092 6 1 0 -1.244667 -0.905688 -0.762965 7 1 0 -1.146656 -1.129494 1.078633 8 6 0 1.969785 -2.233369 -0.929704 9 1 0 2.402688 -2.718633 -1.818072 10 6 0 1.612873 -0.886119 -1.012335 11 1 0 1.751940 -0.358853 -1.970285 12 1 0 1.688737 -4.081384 0.171213 13 1 0 1.478821 -2.548959 1.171550 14 6 0 0.909205 -0.284817 0.010826 15 1 0 0.493075 0.727268 -0.114581 16 1 0 1.021870 -0.582847 1.054751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.097424 0.000000 3 C 1.389782 2.854633 0.000000 4 H 1.101625 2.475403 2.145651 0.000000 5 H 1.101403 2.352296 2.170977 1.857160 0.000000 6 H 2.173161 3.613840 1.099268 2.484818 3.108386 7 H 2.163946 3.408750 1.100199 3.112432 2.514022 8 C 2.695491 1.391075 3.109423 2.729558 3.375278 9 H 3.396697 2.170098 3.980812 3.087438 4.064401 10 C 3.035086 2.410558 2.792438 3.218299 3.917025 11 H 3.853452 3.392756 3.529442 3.809204 4.831906 12 H 2.545688 1.098891 3.636801 2.702277 2.458477 13 H 2.379450 1.104162 2.799414 3.132131 2.402872 14 C 2.928408 2.786413 2.168984 3.502391 3.705362 15 H 3.707737 3.877118 2.631215 4.245265 4.524521 16 H 2.962036 2.622915 2.328817 3.786315 3.438271 6 7 8 9 10 6 H 0.000000 7 H 1.857735 0.000000 8 C 3.481845 3.868354 0.000000 9 H 4.207520 4.849135 1.100947 0.000000 10 C 2.868468 3.470790 1.396172 2.152006 0.000000 11 H 3.276630 4.276874 2.155011 2.452591 1.102278 12 H 4.422962 4.192436 2.169370 2.514770 3.408264 13 H 3.722912 2.986075 2.180805 3.133713 2.748156 14 C 2.371371 2.465818 2.409623 3.390991 1.379700 15 H 2.471173 2.749554 3.407413 4.292172 2.159381 16 H 2.923270 2.236493 2.749696 3.836842 2.171199 11 12 13 14 15 11 H 0.000000 12 H 4.295025 0.000000 13 H 3.839567 1.842028 0.000000 14 C 2.154178 3.879087 2.607313 0.000000 15 H 2.491593 4.963307 3.655063 1.101457 0.000000 16 H 3.119938 3.669484 2.021891 1.091464 1.833947 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 -1.467238 0.611276 0.342425 2 6 0 0.259818 1.382666 -0.563900 3 6 0 -1.465830 -0.768267 0.174039 4 1 0 -1.270402 1.017528 1.347309 5 1 0 -2.075324 1.258661 -0.308891 6 1 0 -1.328388 -1.446068 1.028489 7 1 0 -1.937633 -1.219049 -0.711758 8 6 0 1.220457 0.795733 0.253274 9 1 0 1.772895 1.397154 0.991643 10 6 0 1.317508 -0.595528 0.318613 11 1 0 1.922569 -1.047417 1.121553 12 1 0 0.059243 2.461738 -0.509732 13 1 0 -0.030917 0.929250 -1.527778 14 6 0 0.510112 -1.390834 -0.468263 15 1 0 0.472450 -2.480341 -0.310898 16 1 0 0.166547 -1.081732 -1.457056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4334447 3.7800424 2.4510288 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 142.1008786957 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) = 0.113496554001 A.U. after 15 cycles Convg = 0.3674D-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 -0.007115295 0.010553298 0.000513646 2 6 0.005015628 0.001324095 -0.006313471 3 6 0.004109640 -0.009034262 -0.001876775 4 1 0.002188807 -0.000587113 0.001269463 5 1 0.000872940 0.001821961 0.000346553 6 1 0.000157567 -0.001700125 -0.000158261 7 1 -0.000120931 -0.000783279 -0.000983119 8 6 -0.005392962 -0.008915315 0.007710172 9 1 0.000303789 -0.000979687 0.001309251 10 6 -0.003035367 0.004507107 0.002146184 11 1 0.000725986 0.000190070 0.000931348 12 1 0.000828566 0.000013876 -0.002079428 13 1 -0.000170776 -0.000216130 -0.002371179 14 6 -0.001773455 0.007097769 -0.004414167 15 1 0.000129378 -0.001795291 -0.001545070 16 1 0.003276484 -0.001496975 0.005514854 ------------------------------------------------------------------- Cartesian Forces: Max 0.010553298 RMS 0.003779397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011188549 RMS 0.002000500 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.10659 0.00038 0.00715 0.01004 0.01102 Eigenvalues --- 0.01414 0.01593 0.02087 0.02350 0.02447 Eigenvalues --- 0.02590 0.02999 0.03149 0.03553 0.03775 Eigenvalues --- 0.04114 0.04522 0.04772 0.05249 0.05450 Eigenvalues --- 0.06549 0.06746 0.07933 0.08588 0.08814 Eigenvalues --- 0.09739 0.12049 0.18217 0.32193 0.32679 Eigenvalues --- 0.33480 0.38595 0.38735 0.39143 0.39556 Eigenvalues --- 0.40640 0.40673 0.41477 0.42418 0.45981 Eigenvalues --- 0.48174 0.61556 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.66071 0.58601 -0.18310 -0.16766 -0.13237 D16 R12 D14 D18 D46 1 -0.11970 0.11566 0.10434 -0.09377 -0.08892 RFO step: Lambda0=2.445019280D-04 Lambda=-2.36420428D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03656378 RMS(Int)= 0.00086783 Iteration 2 RMS(Cart)= 0.00090209 RMS(Int)= 0.00035814 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00035813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96356 0.00039 0.00000 -0.02535 -0.02528 3.93828 R2 2.62631 -0.01031 0.00000 -0.02180 -0.02180 2.60451 R3 2.08177 -0.00101 0.00000 -0.00180 -0.00180 2.07997 R4 2.08135 -0.00105 0.00000 -0.00058 -0.00058 2.08077 R5 2.62875 -0.01119 0.00000 -0.01764 -0.01742 2.61133 R6 2.07660 0.00007 0.00000 0.00086 0.00086 2.07746 R7 2.08656 -0.00092 0.00000 -0.00605 -0.00603 2.08054 R8 2.07732 -0.00086 0.00000 -0.00075 -0.00075 2.07657 R9 2.07908 -0.00113 0.00000 -0.00072 -0.00072 2.07835 R10 4.09879 0.00075 0.00000 -0.04675 -0.04690 4.05189 R11 2.08049 -0.00051 0.00000 -0.00008 -0.00008 2.08041 R12 2.63838 0.00536 0.00000 0.00549 0.00540 2.64378 R13 2.08300 -0.00063 0.00000 -0.00165 -0.00165 2.08135 R14 2.60725 -0.00285 0.00000 0.00525 0.00492 2.61218 R15 3.82082 0.00094 0.00000 0.00790 0.00805 3.82887 R16 2.08145 -0.00152 0.00000 -0.00533 -0.00533 2.07612 R17 2.06257 0.00535 0.00000 0.01518 0.01525 2.07782 A1 1.88797 0.00206 0.00000 0.01607 0.01524 1.90321 A2 1.68244 -0.00245 0.00000 -0.05322 -0.05316 1.62928 A3 1.55370 -0.00066 0.00000 0.01481 0.01565 1.56935 A4 2.06735 0.00069 0.00000 0.02229 0.02275 2.09010 A5 2.10873 -0.00048 0.00000 -0.00729 -0.00781 2.10092 A6 2.00568 0.00019 0.00000 -0.00630 -0.00634 1.99935 A7 1.73109 -0.00186 0.00000 -0.01959 -0.02005 1.71105 A8 1.76150 0.00154 0.00000 0.01797 0.01817 1.77967 A9 1.58017 0.00028 0.00000 0.00538 0.00524 1.58541 A10 2.10762 -0.00038 0.00000 -0.01105 -0.01110 2.09652 A11 2.11926 -0.00022 0.00000 -0.00999 -0.00991 2.10935 A12 1.98036 0.00069 0.00000 0.02062 0.02060 2.00096 A13 2.11531 -0.00074 0.00000 0.00013 -0.00010 2.11521 A14 2.09882 -0.00019 0.00000 -0.00781 -0.00760 2.09122 A15 1.89834 0.00142 0.00000 0.01875 0.01774 1.91609 A16 2.01174 0.00060 0.00000 0.00292 0.00289 2.01464 A17 1.51005 0.00006 0.00000 0.00824 0.00902 1.51907 A18 1.60544 -0.00054 0.00000 -0.01365 -0.01359 1.59186 A19 2.10599 -0.00214 0.00000 -0.01353 -0.01368 2.09231 A20 2.08971 0.00150 0.00000 0.01220 0.01229 2.10200 A21 2.06927 0.00073 0.00000 0.00496 0.00481 2.07408 A22 2.07232 -0.00009 0.00000 -0.00107 -0.00091 2.07141 A23 2.10254 0.00042 0.00000 0.00555 0.00515 2.10769 A24 2.09481 -0.00036 0.00000 -0.00273 -0.00256 2.09225 A25 1.93069 0.00209 0.00000 0.00961 0.00918 1.93987 A26 1.77090 -0.00345 0.00000 -0.04013 -0.04011 1.73078 A27 1.78284 0.00142 0.00000 -0.00733 -0.00786 1.77498 A28 1.47086 0.00181 0.00000 0.05819 0.05746 1.52832 A29 2.10448 0.00042 0.00000 -0.00513 -0.00557 2.09891 A30 2.13842 -0.00168 0.00000 -0.03032 -0.02987 2.10855 A31 1.98100 0.00145 0.00000 0.03381 0.03382 2.01482 A32 1.92208 -0.00200 0.00000 0.00455 0.00419 1.92627 D1 -1.13242 0.00030 0.00000 0.05782 0.05742 -1.07500 D2 2.98699 0.00084 0.00000 0.07048 0.07042 3.05742 D3 0.99661 -0.00008 0.00000 0.04649 0.04616 1.04276 D4 1.01041 0.00064 0.00000 0.06342 0.06311 1.07353 D5 -1.15335 0.00118 0.00000 0.07608 0.07611 -1.07724 D6 3.13944 0.00026 0.00000 0.05210 0.05185 -3.09189 D7 3.01696 0.00068 0.00000 0.05702 0.05660 3.07356 D8 0.85319 0.00122 0.00000 0.06968 0.06960 0.92280 D9 -1.13719 0.00030 0.00000 0.04570 0.04534 -1.09186 D10 1.94641 -0.00015 0.00000 -0.04468 -0.04518 1.90123 D11 -1.56929 -0.00104 0.00000 -0.05906 -0.05931 -1.62860 D12 0.24443 -0.00085 0.00000 -0.06727 -0.06815 0.17627 D13 0.05913 0.00116 0.00000 -0.00060 -0.00060 0.05853 D14 2.82662 0.00027 0.00000 -0.01498 -0.01473 2.81189 D15 -1.64285 0.00047 0.00000 -0.02319 -0.02357 -1.66642 D16 -2.59018 0.00018 0.00000 -0.01877 -0.01905 -2.60923 D17 0.17731 -0.00071 0.00000 -0.03316 -0.03318 0.14412 D18 1.99102 -0.00051 0.00000 -0.04137 -0.04202 1.94900 D19 -1.86088 -0.00096 0.00000 -0.01833 -0.01843 -1.87931 D20 1.07391 -0.00042 0.00000 0.00267 0.00231 1.07622 D21 0.03530 -0.00048 0.00000 -0.01385 -0.01384 0.02146 D22 2.97009 0.00006 0.00000 0.00714 0.00690 2.97699 D23 2.74137 -0.00006 0.00000 -0.01006 -0.01001 2.73136 D24 -0.60702 0.00048 0.00000 0.01093 0.01073 -0.59629 D25 -1.24020 0.00184 0.00000 0.00289 0.00342 -1.23678 D26 0.52459 -0.00021 0.00000 -0.01814 -0.01813 0.50646 D27 -3.02331 -0.00005 0.00000 -0.02132 -0.02135 -3.04466 D28 0.70847 -0.00032 0.00000 0.06471 0.06435 0.77281 D29 2.89140 -0.00070 0.00000 0.03987 0.04017 2.93157 D30 -1.42210 0.00110 0.00000 0.08573 0.08609 -1.33602 D31 -1.41790 0.00025 0.00000 0.05898 0.05835 -1.35956 D32 0.76503 -0.00013 0.00000 0.03414 0.03417 0.79920 D33 2.73471 0.00167 0.00000 0.08000 0.08009 2.81480 D34 2.85471 -0.00039 0.00000 0.05528 0.05474 2.90946 D35 -1.24554 -0.00076 0.00000 0.03044 0.03056 -1.21497 D36 0.72414 0.00104 0.00000 0.07630 0.07649 0.80063 D37 -2.91250 -0.00024 0.00000 -0.02195 -0.02191 -2.93441 D38 0.05323 -0.00049 0.00000 -0.01098 -0.01102 0.04221 D39 0.02662 -0.00005 0.00000 -0.00361 -0.00358 0.02304 D40 2.99236 -0.00030 0.00000 0.00736 0.00731 2.99967 D41 -1.02808 0.00070 0.00000 -0.01445 -0.01406 -1.04213 D42 -2.97710 0.00121 0.00000 0.02577 0.02582 -2.95128 D43 0.55130 0.00032 0.00000 0.02364 0.02353 0.57483 D44 1.93540 0.00047 0.00000 -0.00316 -0.00286 1.93254 D45 -0.01362 0.00099 0.00000 0.03707 0.03702 0.02339 D46 -2.76841 0.00010 0.00000 0.03494 0.03473 -2.73368 D47 0.01969 0.00042 0.00000 0.03110 0.03126 0.05095 D48 1.21005 -0.00232 0.00000 -0.03760 -0.03907 1.17098 D49 -0.53460 0.00065 0.00000 -0.02633 -0.02621 -0.56082 D50 2.96900 -0.00004 0.00000 -0.02160 -0.02124 2.94775 Item Value Threshold Converged? Maximum Force 0.011189 0.000450 NO RMS Force 0.002001 0.000300 NO Maximum Displacement 0.124623 0.001800 NO RMS Displacement 0.036517 0.001200 NO Predicted change in Energy=-1.182238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.507957 -2.828619 -0.072936 2 6 0 1.556318 -3.004754 0.152908 3 6 0 -0.861539 -1.501601 0.043548 4 1 0 -0.505453 -3.308318 -1.063576 5 1 0 -0.657656 -3.520769 0.770234 6 1 0 -1.195258 -0.922836 -0.828912 7 1 0 -1.167072 -1.100826 1.021110 8 6 0 1.935520 -2.235049 -0.930277 9 1 0 2.359332 -2.717545 -1.824464 10 6 0 1.585754 -0.882013 -0.995396 11 1 0 1.724661 -0.345305 -1.947101 12 1 0 1.695846 -4.094985 0.130858 13 1 0 1.499235 -2.569519 1.162589 14 6 0 0.899530 -0.278456 0.041705 15 1 0 0.473103 0.725829 -0.087033 16 1 0 1.062033 -0.592709 1.082771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.084049 0.000000 3 C 1.378247 2.849115 0.000000 4 H 1.100675 2.413065 2.148662 0.000000 5 H 1.101098 2.355641 2.155616 1.852339 0.000000 6 H 2.162381 3.587411 1.098874 2.494278 3.097666 7 H 2.148637 3.434467 1.099817 3.107520 2.485672 8 C 2.656679 1.381858 3.051200 2.669836 3.356990 9 H 3.361775 2.153444 3.916886 3.022409 4.059538 10 C 3.003970 2.413607 2.729934 3.203865 3.887592 11 H 3.829351 3.392793 3.462389 3.812279 4.810709 12 H 2.549894 1.099345 3.643279 2.625116 2.505494 13 H 2.371176 1.100974 2.822402 3.085516 2.389770 14 C 2.915046 2.806499 2.144166 3.517910 3.669901 15 H 3.687382 3.892066 2.599955 4.264453 4.477401 16 H 2.966450 2.631905 2.367741 3.799784 3.410066 6 7 8 9 10 6 H 0.000000 7 H 1.858778 0.000000 8 C 3.396167 3.836724 0.000000 9 H 4.104535 4.811091 1.100904 0.000000 10 C 2.786290 3.419390 1.399029 2.157534 0.000000 11 H 3.179593 4.212269 2.156276 2.458734 1.101405 12 H 4.397973 4.237197 2.154719 2.482104 3.406429 13 H 3.733354 3.047338 2.163863 3.111939 2.740814 14 C 2.358248 2.430302 2.417909 3.400407 1.382304 15 H 2.460063 2.693478 3.408302 4.293408 2.155985 16 H 2.976387 2.287115 2.740917 3.827523 2.162582 11 12 13 14 15 11 H 0.000000 12 H 4.287056 0.000000 13 H 3.829898 1.852072 0.000000 14 C 2.154220 3.899739 2.620114 0.000000 15 H 2.484669 4.978236 3.670671 1.098637 0.000000 16 H 3.111336 3.684263 2.026153 1.099536 1.858447 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 -1.475928 0.559429 0.316089 2 6 0 0.217626 1.404788 -0.555979 3 6 0 -1.404732 -0.812048 0.199697 4 1 0 -1.290515 1.035238 1.291134 5 1 0 -2.115568 1.143427 -0.363781 6 1 0 -1.219064 -1.448708 1.075892 7 1 0 -1.879014 -1.313586 -0.656524 8 6 0 1.166568 0.829192 0.267263 9 1 0 1.691111 1.445122 1.013905 10 6 0 1.311098 -0.561427 0.317985 11 1 0 1.928420 -0.999926 1.117814 12 1 0 0.000561 2.479821 -0.480175 13 1 0 -0.036734 0.952389 -1.526947 14 6 0 0.544499 -1.381788 -0.488302 15 1 0 0.531478 -2.467444 -0.320422 16 1 0 0.234533 -1.055209 -1.491421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986891 3.8862779 2.4875767 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 142.4882387417 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) = 0.112443434931 A.U. after 14 cycles Convg = 0.3942D-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 -0.001134700 -0.005947925 -0.000397231 2 6 0.001208428 -0.002548404 0.000675180 3 6 0.000552839 0.006240559 0.000866799 4 1 -0.000572602 -0.000143020 -0.000162193 5 1 0.000425012 0.000632532 0.000832356 6 1 -0.001074643 -0.001194803 -0.000550761 7 1 -0.001145708 0.000137637 -0.000271956 8 6 0.000439238 0.002654036 -0.001834754 9 1 0.000128455 0.000169908 -0.000192784 10 6 0.000560431 0.000641784 0.001248603 11 1 0.000191898 -0.000081312 0.000093411 12 1 -0.000030352 0.000035618 -0.000287536 13 1 -0.000187726 -0.000971024 0.000720257 14 6 0.000340267 -0.000868869 -0.002181001 15 1 0.000372241 -0.000292463 0.000437461 16 1 -0.000073078 0.001535745 0.001004149 ------------------------------------------------------------------- Cartesian Forces: Max 0.006240559 RMS 0.001549156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005051200 RMS 0.000766404 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10650 -0.00721 0.00695 0.01021 0.01102 Eigenvalues --- 0.01382 0.01604 0.02086 0.02352 0.02503 Eigenvalues --- 0.02573 0.03012 0.03140 0.03557 0.03988 Eigenvalues --- 0.04133 0.04519 0.04775 0.05366 0.05488 Eigenvalues --- 0.06553 0.06889 0.08027 0.08627 0.08862 Eigenvalues --- 0.09848 0.12044 0.18220 0.32253 0.32706 Eigenvalues --- 0.33926 0.38596 0.38735 0.39151 0.39569 Eigenvalues --- 0.40637 0.40671 0.41488 0.42419 0.46160 Eigenvalues --- 0.48186 0.61567 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.65988 0.58330 -0.18977 -0.16414 -0.13654 D16 R12 D14 D18 D46 1 -0.12118 0.11814 0.10656 -0.09005 -0.08823 RFO step: Lambda0=4.130963016D-07 Lambda=-7.89859185D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08558175 RMS(Int)= 0.00413125 Iteration 2 RMS(Cart)= 0.00481368 RMS(Int)= 0.00145042 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00145040 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93828 0.00156 0.00000 0.04554 0.04516 3.98344 R2 2.60451 0.00505 0.00000 0.05651 0.05666 2.66117 R3 2.07997 0.00021 0.00000 0.00065 0.00065 2.08063 R4 2.08077 0.00018 0.00000 -0.00083 -0.00083 2.07995 R5 2.61133 0.00274 0.00000 0.02231 0.02186 2.63319 R6 2.07746 -0.00003 0.00000 -0.00062 -0.00062 2.07684 R7 2.08054 0.00086 0.00000 -0.00228 -0.00248 2.07805 R8 2.07657 0.00013 0.00000 0.00213 0.00213 2.07870 R9 2.07835 0.00013 0.00000 -0.00049 -0.00049 2.07786 R10 4.05189 0.00107 0.00000 -0.00391 -0.00344 4.04845 R11 2.08041 0.00013 0.00000 0.00138 0.00138 2.08179 R12 2.64378 -0.00045 0.00000 -0.01741 -0.01736 2.62642 R13 2.08135 -0.00010 0.00000 0.00075 0.00075 2.08210 R14 2.61218 -0.00074 0.00000 -0.01032 -0.00982 2.60236 R15 3.82887 0.00134 0.00000 0.02143 0.02124 3.85011 R16 2.07612 -0.00046 0.00000 -0.00034 -0.00034 2.07578 R17 2.07782 0.00087 0.00000 0.00515 0.00522 2.08305 A1 1.90321 -0.00063 0.00000 0.00345 -0.00352 1.89969 A2 1.62928 0.00061 0.00000 -0.02808 -0.02484 1.60444 A3 1.56935 0.00004 0.00000 0.03842 0.04070 1.61005 A4 2.09010 -0.00045 0.00000 -0.01269 -0.01242 2.07768 A5 2.10092 0.00021 0.00000 -0.00937 -0.00893 2.09198 A6 1.99935 0.00028 0.00000 0.01750 0.01740 2.01675 A7 1.71105 0.00084 0.00000 0.06553 0.06377 1.77482 A8 1.77967 -0.00036 0.00000 -0.00395 -0.00206 1.77761 A9 1.58541 -0.00050 0.00000 -0.06603 -0.06758 1.51784 A10 2.09652 0.00042 0.00000 -0.00266 -0.00309 2.09343 A11 2.10935 -0.00062 0.00000 0.00870 0.01001 2.11936 A12 2.00096 0.00016 0.00000 -0.00611 -0.00668 1.99428 A13 2.11521 -0.00086 0.00000 -0.04269 -0.04261 2.07260 A14 2.09122 0.00038 0.00000 0.01915 0.01854 2.10976 A15 1.91609 -0.00050 0.00000 -0.00774 -0.01330 1.90278 A16 2.01464 0.00012 0.00000 0.00736 0.00741 2.02205 A17 1.51907 0.00129 0.00000 0.08774 0.09022 1.60930 A18 1.59186 0.00024 0.00000 -0.03430 -0.03093 1.56093 A19 2.09231 0.00036 0.00000 0.00593 0.00655 2.09886 A20 2.10200 -0.00018 0.00000 -0.00437 -0.00552 2.09648 A21 2.07408 -0.00016 0.00000 0.00036 0.00073 2.07480 A22 2.07141 -0.00045 0.00000 -0.00128 -0.00131 2.07010 A23 2.10769 0.00064 0.00000 -0.00488 -0.00505 2.10264 A24 2.09225 -0.00020 0.00000 0.00500 0.00502 2.09727 A25 1.93987 0.00006 0.00000 -0.00414 -0.00501 1.93486 A26 1.73078 0.00131 0.00000 0.02985 0.02696 1.75775 A27 1.77498 -0.00035 0.00000 -0.03398 -0.03188 1.74310 A28 1.52832 -0.00046 0.00000 -0.00033 -0.00106 1.52726 A29 2.09891 -0.00024 0.00000 -0.00437 -0.00430 2.09461 A30 2.10855 0.00016 0.00000 0.03299 0.03342 2.14198 A31 2.01482 -0.00013 0.00000 -0.02704 -0.02733 1.98749 A32 1.92627 -0.00025 0.00000 -0.02386 -0.02423 1.90204 D1 -1.07500 0.00108 0.00000 0.16885 0.16977 -0.90523 D2 3.05742 0.00046 0.00000 0.15024 0.15023 -3.07554 D3 1.04276 0.00045 0.00000 0.17294 0.17234 1.21510 D4 1.07353 0.00068 0.00000 0.14329 0.14443 1.21796 D5 -1.07724 0.00005 0.00000 0.12468 0.12489 -0.95235 D6 -3.09189 0.00005 0.00000 0.14738 0.14700 -2.94489 D7 3.07356 0.00097 0.00000 0.16257 0.16325 -3.04637 D8 0.92280 0.00035 0.00000 0.14396 0.14371 1.06650 D9 -1.09186 0.00034 0.00000 0.16666 0.16582 -0.92604 D10 1.90123 0.00063 0.00000 -0.09866 -0.09889 1.80234 D11 -1.62860 -0.00041 0.00000 -0.14538 -0.14372 -1.77232 D12 0.17627 -0.00026 0.00000 -0.18408 -0.18255 -0.00628 D13 0.05853 0.00053 0.00000 -0.05901 -0.05923 -0.00070 D14 2.81189 -0.00052 0.00000 -0.10572 -0.10406 2.70783 D15 -1.66642 -0.00037 0.00000 -0.14443 -0.14289 -1.80931 D16 -2.60923 0.00037 0.00000 -0.05269 -0.05457 -2.66381 D17 0.14412 -0.00068 0.00000 -0.09941 -0.09940 0.04472 D18 1.94900 -0.00053 0.00000 -0.13812 -0.13823 1.81076 D19 -1.87931 -0.00020 0.00000 -0.03369 -0.03560 -1.91491 D20 1.07622 -0.00011 0.00000 -0.02167 -0.02423 1.05199 D21 0.02146 0.00006 0.00000 0.00397 0.00397 0.02542 D22 2.97699 0.00015 0.00000 0.01599 0.01533 2.99232 D23 2.73136 -0.00001 0.00000 0.00232 0.00298 2.73434 D24 -0.59629 0.00009 0.00000 0.01434 0.01435 -0.58195 D25 -1.23678 -0.00074 0.00000 -0.02267 -0.01893 -1.25571 D26 0.50646 -0.00014 0.00000 0.01488 0.01549 0.52195 D27 -3.04466 -0.00013 0.00000 0.01387 0.01511 -3.02955 D28 0.77281 -0.00014 0.00000 0.14645 0.14744 0.92026 D29 2.93157 -0.00005 0.00000 0.14112 0.14140 3.07297 D30 -1.33602 -0.00029 0.00000 0.11165 0.11207 -1.22394 D31 -1.35956 0.00036 0.00000 0.15922 0.15930 -1.20026 D32 0.79920 0.00046 0.00000 0.15388 0.15326 0.95245 D33 2.81480 0.00021 0.00000 0.12441 0.12393 2.93873 D34 2.90946 0.00025 0.00000 0.15034 0.15146 3.06091 D35 -1.21497 0.00035 0.00000 0.14501 0.14542 -1.06956 D36 0.80063 0.00010 0.00000 0.11554 0.11609 0.91672 D37 -2.93441 -0.00012 0.00000 -0.02622 -0.02576 -2.96017 D38 0.04221 -0.00021 0.00000 -0.03376 -0.03423 0.00798 D39 0.02304 0.00003 0.00000 -0.01372 -0.01392 0.00912 D40 2.99967 -0.00006 0.00000 -0.02127 -0.02240 2.97727 D41 -1.04213 0.00024 0.00000 -0.00473 -0.00312 -1.04525 D42 -2.95128 -0.00013 0.00000 0.01812 0.01922 -2.93206 D43 0.57483 0.00052 0.00000 0.01916 0.01967 0.59450 D44 1.93254 0.00012 0.00000 -0.01297 -0.01234 1.92019 D45 0.02339 -0.00025 0.00000 0.00989 0.01000 0.03339 D46 -2.73368 0.00041 0.00000 0.01092 0.01045 -2.72324 D47 0.05095 -0.00010 0.00000 -0.03902 -0.03879 0.01216 D48 1.17098 0.00092 0.00000 0.05003 0.04677 1.21774 D49 -0.56082 -0.00035 0.00000 0.01366 0.01340 -0.54742 D50 2.94775 0.00031 0.00000 0.01069 0.00998 2.95773 Item Value Threshold Converged? Maximum Force 0.005051 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.315842 0.001800 NO RMS Displacement 0.085310 0.001200 NO Predicted change in Energy=-3.917546D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531237 -2.847437 0.013783 2 6 0 1.568401 -3.017248 0.092002 3 6 0 -0.876849 -1.482383 -0.003314 4 1 0 -0.580041 -3.422938 -0.923587 5 1 0 -0.656361 -3.432915 0.937371 6 1 0 -1.186383 -1.026831 -0.955501 7 1 0 -1.232513 -0.978835 0.907161 8 6 0 1.957225 -2.203522 -0.970212 9 1 0 2.383758 -2.648617 -1.883208 10 6 0 1.622293 -0.854646 -0.974386 11 1 0 1.786173 -0.273228 -1.895831 12 1 0 1.709284 -4.105410 0.029611 13 1 0 1.503191 -2.628144 1.118450 14 6 0 0.913275 -0.307887 0.071928 15 1 0 0.482558 0.698175 -0.022531 16 1 0 1.033622 -0.645609 1.114295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.107946 0.000000 3 C 1.408230 2.888623 0.000000 4 H 1.101020 2.410769 2.168121 0.000000 5 H 1.100662 2.415987 2.176712 1.862549 0.000000 6 H 2.164101 3.556383 1.099999 2.471841 3.106948 7 H 2.186683 3.558754 1.099556 3.122658 2.520986 8 C 2.752329 1.393425 3.080082 2.815469 3.461374 9 H 3.483576 2.168444 3.940261 3.210070 4.220558 10 C 3.096027 2.411833 2.753678 3.383634 3.936312 11 H 3.955194 3.395372 3.483585 4.057696 4.896593 12 H 2.569568 1.099017 3.683672 2.572035 2.621556 13 H 2.325355 1.099659 2.869794 3.023486 2.311733 14 C 2.922209 2.787513 2.142346 3.595078 3.602575 15 H 3.687880 3.872537 2.569667 4.350240 4.391406 16 H 2.916840 2.637374 2.366250 3.804001 3.264417 6 7 8 9 10 6 H 0.000000 7 H 1.863851 0.000000 8 C 3.356648 3.898566 0.000000 9 H 4.029483 4.863306 1.101636 0.000000 10 C 2.814012 3.421339 1.389843 2.150376 0.000000 11 H 3.207526 4.179367 2.147571 2.449436 1.101801 12 H 4.339699 4.381750 2.162938 2.497206 3.403388 13 H 3.754902 3.201397 2.179211 3.128221 2.745805 14 C 2.445619 2.398373 2.401940 3.385837 1.377107 15 H 2.575158 2.572578 3.390072 4.275242 2.148552 16 H 3.059053 2.299851 2.761395 3.849666 2.180096 11 12 13 14 15 11 H 0.000000 12 H 4.289389 0.000000 13 H 3.835570 1.846716 0.000000 14 C 2.152958 3.880284 2.612815 0.000000 15 H 2.480381 4.958025 3.661684 1.098454 0.000000 16 H 3.125038 3.688263 2.037390 1.102301 1.844397 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 -1.524430 0.600618 0.246466 2 6 0 0.267078 1.413755 -0.510332 3 6 0 -1.417535 -0.803503 0.257776 4 1 0 -1.418442 1.152376 1.193343 5 1 0 -2.128130 1.098057 -0.527843 6 1 0 -1.229872 -1.312168 1.214876 7 1 0 -1.895911 -1.412205 -0.523032 8 6 0 1.221458 0.784515 0.286442 9 1 0 1.781291 1.359793 1.040924 10 6 0 1.328581 -0.601191 0.283483 11 1 0 1.964833 -1.082756 1.043248 12 1 0 0.088110 2.492796 -0.403196 13 1 0 -0.026794 1.001689 -1.486596 14 6 0 0.501945 -1.363846 -0.511158 15 1 0 0.452144 -2.451717 -0.367429 16 1 0 0.150184 -1.027953 -1.500353 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4343199 3.7665407 2.4311610 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 141.9526733117 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) = 0.113185947403 A.U. after 14 cycles Convg = 0.6759D-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 -0.003273569 0.023854285 -0.001859771 2 6 -0.001156230 0.001270735 -0.006862356 3 6 0.010530033 -0.021822974 -0.001401070 4 1 0.000034316 0.000693978 0.001417950 5 1 0.001227247 0.001338469 -0.000868536 6 1 0.001084811 0.000542003 0.001390067 7 1 -0.000187645 -0.002218863 -0.000694784 8 6 -0.002020982 -0.011985439 0.007579698 9 1 0.000010058 -0.000671668 0.001244655 10 6 0.000604646 0.001390011 -0.003972573 11 1 -0.000046618 0.000696976 0.000246453 12 1 -0.000509545 0.000222330 -0.000978032 13 1 0.002602989 0.000644302 0.000831773 14 6 -0.011484636 0.004798475 0.005923925 15 1 0.000741060 0.001364229 -0.000262536 16 1 0.001844063 -0.000116848 -0.001734863 ------------------------------------------------------------------- Cartesian Forces: Max 0.023854285 RMS 0.005901277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022976614 RMS 0.003058595 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 13 19 20 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 --- -0.10731 -0.00628 0.00189 0.00860 0.01050 Eigenvalues --- 0.01125 0.01570 0.01659 0.02340 0.02366 Eigenvalues --- 0.02751 0.02994 0.03129 0.03553 0.04009 Eigenvalues --- 0.04177 0.04508 0.04783 0.05398 0.05555 Eigenvalues --- 0.06530 0.06840 0.08607 0.08856 0.08895 Eigenvalues --- 0.09892 0.10972 0.18237 0.32419 0.32646 Eigenvalues --- 0.35722 0.38601 0.38737 0.39323 0.39601 Eigenvalues --- 0.40640 0.40670 0.41544 0.42431 0.47900 Eigenvalues --- 0.48195 0.61466 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.64338 0.59848 -0.19931 -0.15719 -0.14630 R12 D16 D14 D18 D23 1 0.12112 -0.11894 0.10117 -0.09326 0.08897 RFO step: Lambda0=7.248183331D-06 Lambda=-7.60115806D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.03168442 RMS(Int)= 0.00118250 Iteration 2 RMS(Cart)= 0.00085734 RMS(Int)= 0.00060129 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00060129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98344 -0.00333 0.00000 0.08327 0.08303 4.06647 R2 2.66117 -0.02298 0.00000 -0.05404 -0.05395 2.60721 R3 2.08063 -0.00157 0.00000 -0.00403 -0.00403 2.07660 R4 2.07995 -0.00158 0.00000 -0.00171 -0.00171 2.07824 R5 2.63319 -0.01038 0.00000 -0.02822 -0.02791 2.60528 R6 2.07684 -0.00023 0.00000 0.00046 0.00046 2.07730 R7 2.07805 0.00118 0.00000 -0.00570 -0.00548 2.07258 R8 2.07870 -0.00128 0.00000 0.00138 0.00138 2.08008 R9 2.07786 -0.00153 0.00000 0.00333 0.00333 2.08119 R10 4.04845 -0.00408 0.00000 -0.13720 -0.13691 3.91154 R11 2.08179 -0.00076 0.00000 0.00191 0.00191 2.08370 R12 2.62642 0.00650 0.00000 0.00806 0.00841 2.63483 R13 2.08210 0.00015 0.00000 0.00020 0.00020 2.08230 R14 2.60236 0.00455 0.00000 0.00932 0.00936 2.61171 R15 3.85011 0.00080 0.00000 0.20753 0.20707 4.05718 R16 2.07578 0.00098 0.00000 0.00702 0.00702 2.08280 R17 2.08305 -0.00118 0.00000 -0.00794 -0.00834 2.07471 A1 1.89969 0.00404 0.00000 0.01447 0.01391 1.91360 A2 1.60444 -0.00223 0.00000 -0.03697 -0.03646 1.56798 A3 1.61005 -0.00147 0.00000 -0.03079 -0.03071 1.57934 A4 2.07768 0.00067 0.00000 0.02506 0.02460 2.10228 A5 2.09198 -0.00128 0.00000 -0.00515 -0.00492 2.08707 A6 2.01675 0.00037 0.00000 0.00372 0.00253 2.01928 A7 1.77482 -0.00332 0.00000 -0.02222 -0.02204 1.75278 A8 1.77761 0.00235 0.00000 0.01009 0.01016 1.78776 A9 1.51784 0.00088 0.00000 -0.04990 -0.04916 1.46868 A10 2.09343 -0.00077 0.00000 0.00039 -0.00007 2.09336 A11 2.11936 0.00061 0.00000 0.03870 0.03772 2.15709 A12 1.99428 0.00036 0.00000 -0.01307 -0.01387 1.98041 A13 2.07260 0.00068 0.00000 0.01366 0.01308 2.08568 A14 2.10976 -0.00139 0.00000 -0.01766 -0.01785 2.09191 A15 1.90278 0.00336 0.00000 0.01968 0.01949 1.92227 A16 2.02205 0.00034 0.00000 -0.01470 -0.01497 2.00708 A17 1.60930 -0.00169 0.00000 0.01612 0.01559 1.62488 A18 1.56093 -0.00095 0.00000 0.00611 0.00657 1.56750 A19 2.09886 -0.00162 0.00000 -0.01082 -0.01108 2.08779 A20 2.09648 0.00102 0.00000 0.02322 0.02331 2.11979 A21 2.07480 0.00051 0.00000 -0.01196 -0.01181 2.06299 A22 2.07010 0.00131 0.00000 0.00159 0.00151 2.07161 A23 2.10264 -0.00138 0.00000 0.00210 0.00193 2.10457 A24 2.09727 -0.00001 0.00000 -0.00468 -0.00438 2.09289 A25 1.93486 0.00061 0.00000 -0.04554 -0.04542 1.88944 A26 1.75775 -0.00496 0.00000 0.02683 0.02717 1.78492 A27 1.74310 0.00322 0.00000 0.00891 0.00892 1.75202 A28 1.52726 0.00204 0.00000 0.03897 0.03939 1.56664 A29 2.09461 0.00115 0.00000 0.00559 0.00486 2.09947 A30 2.14198 -0.00175 0.00000 -0.00792 -0.01017 2.13180 A31 1.98749 0.00060 0.00000 -0.02595 -0.02659 1.96090 A32 1.90204 0.00036 0.00000 -0.03021 -0.03156 1.87048 D1 -0.90523 -0.00175 0.00000 0.03285 0.03276 -0.87247 D2 -3.07554 -0.00051 0.00000 0.03723 0.03762 -3.03793 D3 1.21510 -0.00115 0.00000 0.06052 0.06159 1.27669 D4 1.21796 -0.00095 0.00000 0.04808 0.04738 1.26534 D5 -0.95235 0.00029 0.00000 0.05247 0.05224 -0.90012 D6 -2.94489 -0.00035 0.00000 0.07576 0.07621 -2.86868 D7 -3.04637 -0.00079 0.00000 0.04787 0.04780 -2.99857 D8 1.06650 0.00044 0.00000 0.05225 0.05265 1.11915 D9 -0.92604 -0.00020 0.00000 0.07555 0.07662 -0.84941 D10 1.80234 -0.00020 0.00000 0.03501 0.03515 1.83749 D11 -1.77232 -0.00105 0.00000 -0.01713 -0.01690 -1.78922 D12 -0.00628 -0.00062 0.00000 -0.00441 -0.00420 -0.01047 D13 -0.00070 -0.00039 0.00000 0.05939 0.05956 0.05886 D14 2.70783 -0.00124 0.00000 0.00725 0.00750 2.71533 D15 -1.80931 -0.00080 0.00000 0.01998 0.02021 -1.78911 D16 -2.66381 0.00006 0.00000 0.00361 0.00356 -2.66024 D17 0.04472 -0.00079 0.00000 -0.04853 -0.04849 -0.00377 D18 1.81076 -0.00036 0.00000 -0.03580 -0.03579 1.77498 D19 -1.91491 -0.00091 0.00000 -0.05643 -0.05616 -1.97107 D20 1.05199 -0.00145 0.00000 -0.05473 -0.05457 0.99742 D21 0.02542 -0.00066 0.00000 -0.05928 -0.05895 -0.03352 D22 2.99232 -0.00120 0.00000 -0.05758 -0.05736 2.93496 D23 2.73434 -0.00004 0.00000 0.00771 0.00918 2.74353 D24 -0.58195 -0.00058 0.00000 0.00941 0.01077 -0.57117 D25 -1.25571 0.00454 0.00000 -0.00023 0.00192 -1.25379 D26 0.52195 0.00123 0.00000 -0.05406 -0.05403 0.46792 D27 -3.02955 0.00155 0.00000 0.01162 0.01236 -3.01720 D28 0.92026 -0.00029 0.00000 -0.01770 -0.01783 0.90242 D29 3.07297 0.00039 0.00000 0.00025 0.00022 3.07319 D30 -1.22394 0.00145 0.00000 -0.01918 -0.01912 -1.24306 D31 -1.20026 -0.00117 0.00000 -0.04451 -0.04465 -1.24491 D32 0.95245 -0.00049 0.00000 -0.02656 -0.02659 0.92586 D33 2.93873 0.00056 0.00000 -0.04599 -0.04594 2.89279 D34 3.06091 -0.00146 0.00000 -0.03016 -0.03021 3.03070 D35 -1.06956 -0.00078 0.00000 -0.01221 -0.01216 -1.08171 D36 0.91672 0.00027 0.00000 -0.03164 -0.03150 0.88522 D37 -2.96017 0.00055 0.00000 -0.00563 -0.00463 -2.96480 D38 0.00798 0.00003 0.00000 -0.01250 -0.01109 -0.00311 D39 0.00912 -0.00020 0.00000 -0.00390 -0.00305 0.00606 D40 2.97727 -0.00071 0.00000 -0.01078 -0.00951 2.96776 D41 -1.04525 0.00138 0.00000 0.00746 0.00784 -1.03742 D42 -2.93206 0.00033 0.00000 -0.02352 -0.02374 -2.95580 D43 0.59450 0.00019 0.00000 0.07044 0.07088 0.66538 D44 1.92019 0.00098 0.00000 0.00111 0.00190 1.92209 D45 0.03339 -0.00007 0.00000 -0.02986 -0.02968 0.00371 D46 -2.72324 -0.00021 0.00000 0.06410 0.06494 -2.65830 D47 0.01216 0.00046 0.00000 0.09538 0.09516 0.10732 D48 1.21774 -0.00448 0.00000 -0.02571 -0.02510 1.19264 D49 -0.54742 0.00025 0.00000 -0.08221 -0.08171 -0.62913 D50 2.95773 -0.00004 0.00000 0.00042 0.00009 2.95782 Item Value Threshold Converged? Maximum Force 0.022977 0.000450 NO RMS Force 0.003059 0.000300 NO Maximum Displacement 0.150214 0.001800 NO RMS Displacement 0.031933 0.001200 NO Predicted change in Energy=-2.726636D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539031 -2.809850 0.016150 2 6 0 1.599191 -3.042974 0.081426 3 6 0 -0.858796 -1.467900 -0.004661 4 1 0 -0.572584 -3.404752 -0.907171 5 1 0 -0.638949 -3.377279 0.952904 6 1 0 -1.202569 -1.007092 -0.943323 7 1 0 -1.214701 -0.974770 0.913519 8 6 0 1.972469 -2.212188 -0.953539 9 1 0 2.422204 -2.643256 -1.863346 10 6 0 1.613779 -0.864932 -0.970638 11 1 0 1.786338 -0.283123 -1.890378 12 1 0 1.721722 -4.130952 -0.016886 13 1 0 1.491527 -2.707634 1.120098 14 6 0 0.864898 -0.323547 0.057062 15 1 0 0.435984 0.687066 -0.040257 16 1 0 1.014917 -0.614291 1.105071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.151883 0.000000 3 C 1.379678 2.920611 0.000000 4 H 1.098888 2.413465 2.155884 0.000000 5 H 1.099758 2.424976 2.147322 1.861462 0.000000 6 H 2.147279 3.611757 1.100732 2.479307 3.087253 7 H 2.151585 3.589963 1.101318 3.103552 2.470848 8 C 2.757740 1.378657 3.077400 2.810988 3.436782 9 H 3.511292 2.149246 3.949826 3.234641 4.223827 10 C 3.064482 2.418867 2.722188 3.351850 3.884158 11 H 3.927663 3.397030 3.457796 4.034325 4.851811 12 H 2.618665 1.099261 3.708243 2.565894 2.661068 13 H 2.313507 1.096761 2.885487 2.975961 2.239488 14 C 2.855591 2.816925 2.069898 3.534110 3.519854 15 H 3.630738 3.909099 2.514280 4.302525 4.319809 16 H 2.901894 2.699580 2.339007 3.788925 3.223745 6 7 8 9 10 6 H 0.000000 7 H 1.857162 0.000000 8 C 3.396061 3.895531 0.000000 9 H 4.081967 4.870513 1.102646 0.000000 10 C 2.820066 3.400354 1.394292 2.147770 0.000000 11 H 3.217858 4.164907 2.152580 2.444440 1.101908 12 H 4.378158 4.410183 2.149849 2.472514 3.404142 13 H 3.795748 3.220118 2.185576 3.125898 2.789565 14 C 2.396336 2.341441 2.411430 3.390313 1.382059 15 H 2.523996 2.529061 3.405957 4.284830 2.159052 16 H 3.044250 2.266680 2.776339 3.861173 2.174861 11 12 13 14 15 11 H 0.000000 12 H 4.280180 0.000000 13 H 3.876613 1.836179 0.000000 14 C 2.154810 3.903326 2.684508 0.000000 15 H 2.487502 4.986679 3.739596 1.102169 0.000000 16 H 3.110864 3.758360 2.146967 1.097889 1.827695 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 -1.355672 0.884767 0.257805 2 6 0 0.606614 1.352033 -0.491659 3 6 0 -1.542581 -0.482155 0.247722 4 1 0 -1.118869 1.407602 1.194887 5 1 0 -1.813477 1.501124 -0.529588 6 1 0 -1.508118 -1.040958 1.195436 7 1 0 -2.150442 -0.946593 -0.544555 8 6 0 1.374691 0.497345 0.270090 9 1 0 2.072465 0.910973 1.016985 10 6 0 1.150471 -0.878800 0.268949 11 1 0 1.671644 -1.500380 1.014748 12 1 0 0.669383 2.437526 -0.329983 13 1 0 0.177767 1.079255 -1.463547 14 6 0 0.140937 -1.426121 -0.500056 15 1 0 -0.148163 -2.481528 -0.368480 16 1 0 -0.098950 -1.049439 -1.503014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4375246 3.8169832 2.4340809 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 142.1751109521 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) = 0.112555888356 A.U. after 15 cycles Convg = 0.3997D-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 0.002574757 -0.005202563 -0.000824488 2 6 -0.004506714 -0.005091563 0.001199948 3 6 -0.001058994 0.005072321 -0.001423390 4 1 -0.000463115 -0.000132352 0.000141978 5 1 0.000786734 -0.000997280 -0.000340626 6 1 0.000853239 0.000741550 -0.000124261 7 1 -0.001740651 -0.000646998 0.000211094 8 6 0.001063007 -0.000959061 -0.001269531 9 1 0.000008914 -0.000345818 0.000339590 10 6 -0.000654076 0.000056912 -0.000865238 11 1 -0.000314386 -0.000086893 0.000268871 12 1 0.000175795 -0.000209983 -0.000903677 13 1 0.003471517 0.003729772 0.001628694 14 6 -0.003586881 0.007855439 0.002247051 15 1 0.001087219 -0.000278165 -0.002231511 16 1 0.002303635 -0.003505318 0.001945495 ------------------------------------------------------------------- Cartesian Forces: Max 0.007855439 RMS 0.002326016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006123130 RMS 0.001182758 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 --- -0.10728 0.00173 0.00359 0.00927 0.01068 Eigenvalues --- 0.01161 0.01579 0.01664 0.02330 0.02523 Eigenvalues --- 0.02791 0.03002 0.03108 0.03567 0.04029 Eigenvalues --- 0.04187 0.04488 0.04817 0.05345 0.05533 Eigenvalues --- 0.06521 0.06872 0.08602 0.08806 0.08863 Eigenvalues --- 0.09851 0.10947 0.18203 0.32267 0.32713 Eigenvalues --- 0.36472 0.38604 0.38740 0.39394 0.39641 Eigenvalues --- 0.40659 0.40693 0.41552 0.42435 0.48129 Eigenvalues --- 0.49426 0.61544 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.65585 0.58724 -0.19780 -0.15715 -0.14429 R12 D16 D14 D46 D18 1 0.12138 -0.11991 0.10077 -0.08986 -0.08977 RFO step: Lambda0=2.600421686D-05 Lambda=-1.54101327D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02773578 RMS(Int)= 0.00062109 Iteration 2 RMS(Cart)= 0.00053427 RMS(Int)= 0.00029102 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00029102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06647 -0.00152 0.00000 -0.05455 -0.05478 4.01169 R2 2.60721 0.00612 0.00000 0.00760 0.00769 2.61490 R3 2.07660 -0.00003 0.00000 0.00143 0.00143 2.07803 R4 2.07824 0.00015 0.00000 0.00122 0.00122 2.07947 R5 2.60528 0.00123 0.00000 0.00710 0.00692 2.61221 R6 2.07730 0.00031 0.00000 0.00010 0.00010 2.07740 R7 2.07258 0.00268 0.00000 0.00767 0.00768 2.08026 R8 2.08008 0.00015 0.00000 -0.00166 -0.00166 2.07842 R9 2.08119 0.00045 0.00000 -0.00105 -0.00105 2.08014 R10 3.91154 0.00096 0.00000 0.07655 0.07685 3.98839 R11 2.08370 -0.00014 0.00000 -0.00140 -0.00140 2.08230 R12 2.63483 0.00253 0.00000 0.00242 0.00246 2.63729 R13 2.08230 -0.00032 0.00000 -0.00037 -0.00037 2.08194 R14 2.61171 0.00151 0.00000 0.00155 0.00177 2.61348 R15 4.05718 0.00104 0.00000 -0.07938 -0.07953 3.97765 R16 2.08280 -0.00048 0.00000 -0.00420 -0.00420 2.07860 R17 2.07471 0.00344 0.00000 0.00305 0.00296 2.07767 A1 1.91360 0.00038 0.00000 0.00373 0.00318 1.91677 A2 1.56798 -0.00036 0.00000 0.01264 0.01300 1.58097 A3 1.57934 -0.00026 0.00000 0.00363 0.00374 1.58308 A4 2.10228 0.00046 0.00000 -0.00300 -0.00322 2.09906 A5 2.08707 0.00001 0.00000 0.00220 0.00236 2.08942 A6 2.01928 -0.00042 0.00000 -0.00781 -0.00792 2.01135 A7 1.75278 -0.00151 0.00000 -0.01624 -0.01646 1.73632 A8 1.78776 -0.00007 0.00000 -0.01149 -0.01167 1.77609 A9 1.46868 0.00258 0.00000 0.06341 0.06358 1.53226 A10 2.09336 0.00005 0.00000 -0.00508 -0.00530 2.08806 A11 2.15709 -0.00165 0.00000 -0.02748 -0.02760 2.12949 A12 1.98041 0.00131 0.00000 0.02120 0.02094 2.00135 A13 2.08568 0.00076 0.00000 0.01305 0.01260 2.09828 A14 2.09191 -0.00081 0.00000 -0.00201 -0.00215 2.08975 A15 1.92227 -0.00016 0.00000 -0.00402 -0.00399 1.91828 A16 2.00708 -0.00007 0.00000 0.00522 0.00514 2.01222 A17 1.62488 -0.00053 0.00000 -0.04257 -0.04258 1.58230 A18 1.56750 0.00095 0.00000 0.01161 0.01178 1.57928 A19 2.08779 -0.00068 0.00000 -0.00033 -0.00023 2.08755 A20 2.11979 0.00040 0.00000 -0.00413 -0.00449 2.11530 A21 2.06299 0.00031 0.00000 0.00376 0.00399 2.06698 A22 2.07161 -0.00017 0.00000 -0.00182 -0.00190 2.06971 A23 2.10457 0.00084 0.00000 0.00590 0.00597 2.11054 A24 2.09289 -0.00062 0.00000 -0.00364 -0.00361 2.08928 A25 1.88944 0.00098 0.00000 0.01658 0.01642 1.90587 A26 1.78492 -0.00218 0.00000 -0.04605 -0.04608 1.73884 A27 1.75202 0.00081 0.00000 0.00478 0.00426 1.75628 A28 1.56664 0.00193 0.00000 0.00804 0.00751 1.57415 A29 2.09947 -0.00020 0.00000 -0.00841 -0.00885 2.09062 A30 2.13180 -0.00186 0.00000 -0.01408 -0.01456 2.11724 A31 1.96090 0.00196 0.00000 0.04040 0.04041 2.00131 A32 1.87048 0.00097 0.00000 0.02939 0.02899 1.89947 D1 -0.87247 -0.00052 0.00000 -0.03240 -0.03219 -0.90466 D2 -3.03793 0.00004 0.00000 -0.01626 -0.01617 -3.05410 D3 1.27669 -0.00180 0.00000 -0.05061 -0.05032 1.22637 D4 1.26534 -0.00008 0.00000 -0.02950 -0.02939 1.23595 D5 -0.90012 0.00048 0.00000 -0.01335 -0.01337 -0.91349 D6 -2.86868 -0.00136 0.00000 -0.04771 -0.04752 -2.91620 D7 -2.99857 -0.00051 0.00000 -0.03720 -0.03711 -3.03568 D8 1.11915 0.00006 0.00000 -0.02106 -0.02109 1.09806 D9 -0.84941 -0.00179 0.00000 -0.05542 -0.05524 -0.90465 D10 1.83749 -0.00044 0.00000 -0.03789 -0.03791 1.79958 D11 -1.78922 -0.00074 0.00000 0.00100 0.00110 -1.78811 D12 -0.01047 -0.00007 0.00000 0.01191 0.01216 0.00169 D13 0.05886 -0.00048 0.00000 -0.05486 -0.05485 0.00400 D14 2.71533 -0.00078 0.00000 -0.01597 -0.01584 2.69950 D15 -1.78911 -0.00010 0.00000 -0.00506 -0.00478 -1.79389 D16 -2.66024 -0.00052 0.00000 -0.02982 -0.02996 -2.69021 D17 -0.00377 -0.00082 0.00000 0.00907 0.00905 0.00529 D18 1.77498 -0.00014 0.00000 0.01998 0.02011 1.79508 D19 -1.97107 0.00100 0.00000 0.04067 0.04071 -1.93036 D20 0.99742 0.00126 0.00000 0.03623 0.03622 1.03363 D21 -0.03352 -0.00011 0.00000 0.01327 0.01326 -0.02026 D22 2.93496 0.00015 0.00000 0.00883 0.00877 2.94373 D23 2.74353 -0.00082 0.00000 -0.02053 -0.01989 2.72363 D24 -0.57117 -0.00056 0.00000 -0.02496 -0.02439 -0.59556 D25 -1.25379 0.00076 0.00000 0.01681 0.01849 -1.23530 D26 0.46792 0.00064 0.00000 0.03899 0.03877 0.50669 D27 -3.01720 -0.00023 0.00000 0.00297 0.00281 -3.01439 D28 0.90242 0.00019 0.00000 0.00417 0.00422 0.90664 D29 3.07319 -0.00052 0.00000 -0.02021 -0.02002 3.05317 D30 -1.24306 0.00192 0.00000 0.02290 0.02308 -1.21998 D31 -1.24491 -0.00035 0.00000 0.01106 0.01083 -1.23407 D32 0.92586 -0.00106 0.00000 -0.01332 -0.01340 0.91245 D33 2.89279 0.00137 0.00000 0.02979 0.02970 2.92249 D34 3.03070 -0.00032 0.00000 0.00607 0.00603 3.03674 D35 -1.08171 -0.00103 0.00000 -0.01830 -0.01821 -1.09992 D36 0.88522 0.00140 0.00000 0.02480 0.02489 0.91011 D37 -2.96480 -0.00017 0.00000 0.01033 0.01065 -2.95415 D38 -0.00311 0.00008 0.00000 0.01266 0.01317 0.01007 D39 0.00606 -0.00001 0.00000 0.00558 0.00581 0.01187 D40 2.96776 0.00024 0.00000 0.00791 0.00833 2.97609 D41 -1.03742 -0.00077 0.00000 -0.01478 -0.01477 -1.05219 D42 -2.95580 -0.00016 0.00000 0.01526 0.01487 -2.94093 D43 0.66538 -0.00043 0.00000 -0.03977 -0.03941 0.62598 D44 1.92209 -0.00048 0.00000 -0.01223 -0.01203 1.91006 D45 0.00371 0.00014 0.00000 0.01782 0.01761 0.02132 D46 -2.65830 -0.00014 0.00000 -0.03721 -0.03666 -2.69496 D47 0.10732 -0.00052 0.00000 -0.04927 -0.04961 0.05771 D48 1.19264 -0.00103 0.00000 -0.00876 -0.00891 1.18373 D49 -0.62913 0.00061 0.00000 0.04311 0.04295 -0.58618 D50 2.95782 0.00080 0.00000 0.00288 0.00264 2.96046 Item Value Threshold Converged? Maximum Force 0.006123 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.094718 0.001800 NO RMS Displacement 0.027769 0.001200 NO Predicted change in Energy=-8.059812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525701 -2.822130 -0.001294 2 6 0 1.583956 -3.035191 0.101823 3 6 0 -0.861805 -1.479866 -0.012179 4 1 0 -0.550568 -3.407290 -0.931987 5 1 0 -0.643522 -3.406448 0.923684 6 1 0 -1.159506 -0.991293 -0.951510 7 1 0 -1.240034 -1.004309 0.905679 8 6 0 1.947366 -2.215239 -0.950042 9 1 0 2.372081 -2.659149 -1.864789 10 6 0 1.598245 -0.864130 -0.967467 11 1 0 1.748791 -0.292729 -1.897311 12 1 0 1.704043 -4.123975 0.008976 13 1 0 1.527979 -2.665771 1.137299 14 6 0 0.886297 -0.300494 0.075663 15 1 0 0.457633 0.706259 -0.036497 16 1 0 1.051143 -0.615721 1.115982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.122895 0.000000 3 C 1.383747 2.900652 0.000000 4 H 1.099646 2.400711 2.158212 0.000000 5 H 1.100406 2.403111 2.152953 1.857999 0.000000 6 H 2.157912 3.579611 1.099851 2.491631 3.100898 7 H 2.153449 3.570095 1.100761 3.102692 2.475160 8 C 2.717444 1.382321 3.051525 2.767849 3.412115 9 H 3.449104 2.151770 3.909079 3.157802 4.174674 10 C 3.046046 2.420143 2.709899 3.329612 3.881411 11 H 3.894362 3.397764 3.431942 3.989910 4.834916 12 H 2.581988 1.099315 3.684472 2.546040 2.619656 13 H 2.353389 1.100824 2.904950 3.025252 2.304267 14 C 2.891074 2.822407 2.110567 3.568209 3.564608 15 H 3.663019 3.909755 2.553556 4.328932 4.364498 16 H 2.933084 2.676984 2.383036 3.814775 3.270630 6 7 8 9 10 6 H 0.000000 7 H 1.858980 0.000000 8 C 3.339266 3.881954 0.000000 9 H 4.010976 4.843693 1.101908 0.000000 10 C 2.760727 3.403550 1.395595 2.150838 0.000000 11 H 3.136992 4.158866 2.152392 2.447344 1.101713 12 H 4.351568 4.382234 2.149930 2.470422 3.404589 13 H 3.793359 3.236664 2.176203 3.118507 2.771441 14 C 2.391149 2.388632 2.417475 3.396493 1.382995 15 H 2.516758 2.587627 3.404264 4.281791 2.152631 16 H 3.050007 2.333392 2.762269 3.847788 2.168360 11 12 13 14 15 11 H 0.000000 12 H 4.279530 0.000000 13 H 3.858619 1.852153 0.000000 14 C 2.153272 3.910520 2.670836 0.000000 15 H 2.475418 4.988664 3.727469 1.099947 0.000000 16 H 3.109818 3.736254 2.104884 1.099457 1.851510 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 -1.432549 0.738040 0.255913 2 6 0 0.432761 1.400766 -0.510959 3 6 0 -1.477396 -0.644970 0.250649 4 1 0 -1.253334 1.283210 1.193939 5 1 0 -1.968386 1.304122 -0.520827 6 1 0 -1.337733 -1.206978 1.185697 7 1 0 -2.044555 -1.169835 -0.533265 8 6 0 1.283474 0.654402 0.282791 9 1 0 1.898512 1.158403 1.045623 10 6 0 1.230584 -0.740183 0.287107 11 1 0 1.795682 -1.286743 1.058929 12 1 0 0.363238 2.487609 -0.361192 13 1 0 0.101665 1.051280 -1.500933 14 6 0 0.330881 -1.419801 -0.513724 15 1 0 0.170018 -2.497311 -0.362140 16 1 0 0.068356 -1.053282 -1.516495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3874353 3.8545251 2.4549015 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 142.2113813156 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) = 0.111732863095 A.U. after 14 cycles Convg = 0.7031D-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 0.000574262 -0.000415113 -0.000326393 2 6 -0.001996372 -0.001181217 0.000071660 3 6 0.001488723 0.000792800 0.000331065 4 1 -0.000291354 0.000306847 0.000010039 5 1 0.000390165 -0.000145555 -0.000155616 6 1 -0.000322335 -0.000489176 0.000021163 7 1 -0.000123680 -0.000014397 -0.000269665 8 6 0.000467069 -0.000557502 0.000210029 9 1 -0.000041818 -0.000127152 0.000036847 10 6 -0.000075440 0.000401735 0.000363841 11 1 -0.000001976 -0.000035867 0.000024989 12 1 0.000093985 0.000076651 0.000339614 13 1 0.001262998 0.000574913 -0.000513744 14 6 -0.001725446 0.001701890 -0.000939889 15 1 0.000681463 -0.000026572 0.000253422 16 1 -0.000380244 -0.000862286 0.000542638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001996372 RMS 0.000668330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000945340 RMS 0.000272133 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 19 20 23 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 --- -0.10698 0.00108 0.00378 0.00916 0.00974 Eigenvalues --- 0.01178 0.01595 0.01658 0.02343 0.02764 Eigenvalues --- 0.02806 0.03027 0.03081 0.03581 0.04104 Eigenvalues --- 0.04255 0.04542 0.04807 0.05337 0.05618 Eigenvalues --- 0.06561 0.06893 0.08551 0.08620 0.08862 Eigenvalues --- 0.09857 0.10839 0.18228 0.32360 0.32721 Eigenvalues --- 0.36692 0.38605 0.38740 0.39403 0.39665 Eigenvalues --- 0.40659 0.40694 0.41568 0.42436 0.48150 Eigenvalues --- 0.49785 0.61562 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.64791 0.59275 -0.19887 -0.15821 -0.14512 R12 D16 D14 D18 D24 1 0.12320 -0.11355 0.10317 -0.09443 0.09364 RFO step: Lambda0=8.401089266D-06 Lambda=-2.84114572D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02742446 RMS(Int)= 0.00069774 Iteration 2 RMS(Cart)= 0.00067674 RMS(Int)= 0.00035737 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00035737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01169 -0.00093 0.00000 -0.05410 -0.05443 3.95726 R2 2.61490 0.00026 0.00000 -0.00775 -0.00782 2.60708 R3 2.07803 -0.00017 0.00000 0.00176 0.00176 2.07979 R4 2.07947 -0.00010 0.00000 -0.00024 -0.00024 2.07922 R5 2.61221 -0.00006 0.00000 -0.00079 -0.00066 2.61155 R6 2.07740 -0.00009 0.00000 -0.00090 -0.00090 2.07650 R7 2.08026 -0.00017 0.00000 -0.00146 -0.00136 2.07889 R8 2.07842 -0.00015 0.00000 -0.00086 -0.00086 2.07755 R9 2.08014 -0.00019 0.00000 -0.00331 -0.00331 2.07683 R10 3.98839 -0.00059 0.00000 0.05284 0.05313 4.04153 R11 2.08230 0.00000 0.00000 -0.00122 -0.00122 2.08109 R12 2.63729 0.00095 0.00000 0.00746 0.00741 2.64470 R13 2.08194 -0.00004 0.00000 0.00025 0.00025 2.08219 R14 2.61348 0.00008 0.00000 -0.00517 -0.00535 2.60813 R15 3.97765 0.00032 0.00000 -0.09558 -0.09546 3.88219 R16 2.07860 -0.00032 0.00000 -0.00204 -0.00204 2.07656 R17 2.07767 0.00075 0.00000 -0.00245 -0.00249 2.07519 A1 1.91677 0.00011 0.00000 -0.00067 -0.00159 1.91519 A2 1.58097 0.00023 0.00000 0.03032 0.03091 1.61188 A3 1.58308 -0.00035 0.00000 -0.01019 -0.00985 1.57323 A4 2.09906 -0.00014 0.00000 -0.01618 -0.01620 2.08286 A5 2.08942 0.00013 0.00000 0.01089 0.01088 2.10030 A6 2.01135 0.00001 0.00000 -0.00305 -0.00309 2.00826 A7 1.73632 -0.00012 0.00000 0.00264 0.00294 1.73925 A8 1.77609 0.00015 0.00000 -0.00081 -0.00055 1.77555 A9 1.53226 0.00023 0.00000 0.03602 0.03563 1.56789 A10 2.08806 0.00019 0.00000 0.01891 0.01848 2.10654 A11 2.12949 -0.00041 0.00000 -0.02932 -0.02948 2.10001 A12 2.00135 0.00011 0.00000 -0.00508 -0.00527 1.99607 A13 2.09828 -0.00026 0.00000 -0.00387 -0.00392 2.09437 A14 2.08975 0.00004 0.00000 0.01692 0.01665 2.10640 A15 1.91828 0.00035 0.00000 -0.00074 -0.00107 1.91722 A16 2.01222 0.00006 0.00000 0.00237 0.00197 2.01419 A17 1.58230 0.00025 0.00000 -0.01777 -0.01776 1.56454 A18 1.57928 -0.00021 0.00000 -0.01820 -0.01786 1.56142 A19 2.08755 -0.00017 0.00000 0.00684 0.00675 2.09430 A20 2.11530 0.00010 0.00000 -0.01207 -0.01209 2.10321 A21 2.06698 0.00008 0.00000 0.00419 0.00429 2.07127 A22 2.06971 -0.00008 0.00000 -0.00400 -0.00389 2.06582 A23 2.11054 0.00014 0.00000 0.00399 0.00364 2.11419 A24 2.08928 -0.00006 0.00000 0.00036 0.00061 2.08989 A25 1.90587 0.00040 0.00000 0.03019 0.02940 1.93527 A26 1.73884 -0.00026 0.00000 -0.00758 -0.00741 1.73143 A27 1.75628 0.00054 0.00000 0.02596 0.02566 1.78194 A28 1.57415 -0.00018 0.00000 -0.05220 -0.05188 1.52227 A29 2.09062 0.00017 0.00000 0.01458 0.01458 2.10520 A30 2.11724 -0.00042 0.00000 0.00971 0.00841 2.12565 A31 2.00131 0.00020 0.00000 -0.01123 -0.01072 1.99059 A32 1.89947 0.00010 0.00000 0.01404 0.01301 1.91249 D1 -0.90466 0.00006 0.00000 -0.05117 -0.05142 -0.95608 D2 -3.05410 -0.00015 0.00000 -0.07218 -0.07221 -3.12631 D3 1.22637 -0.00032 0.00000 -0.07456 -0.07459 1.15178 D4 1.23595 0.00004 0.00000 -0.05580 -0.05587 1.18009 D5 -0.91349 -0.00018 0.00000 -0.07680 -0.07665 -0.99014 D6 -2.91620 -0.00035 0.00000 -0.07919 -0.07903 -2.99524 D7 -3.03568 0.00005 0.00000 -0.05847 -0.05865 -3.09433 D8 1.09806 -0.00017 0.00000 -0.07947 -0.07944 1.01862 D9 -0.90465 -0.00034 0.00000 -0.08186 -0.08182 -0.98647 D10 1.79958 0.00044 0.00000 0.02102 0.02107 1.82065 D11 -1.78811 0.00004 0.00000 0.06084 0.06103 -1.72708 D12 0.00169 0.00003 0.00000 0.04594 0.04608 0.04776 D13 0.00400 0.00015 0.00000 -0.00866 -0.00854 -0.00454 D14 2.69950 -0.00025 0.00000 0.03116 0.03142 2.73092 D15 -1.79389 -0.00027 0.00000 0.01626 0.01646 -1.77743 D16 -2.69021 0.00014 0.00000 0.01322 0.01303 -2.67718 D17 0.00529 -0.00026 0.00000 0.05304 0.05299 0.05828 D18 1.79508 -0.00028 0.00000 0.03814 0.03804 1.83312 D19 -1.93036 -0.00005 0.00000 0.03307 0.03285 -1.89751 D20 1.03363 -0.00006 0.00000 0.02672 0.02649 1.06013 D21 -0.02026 0.00013 0.00000 0.04098 0.04133 0.02107 D22 2.94373 0.00012 0.00000 0.03463 0.03497 2.97870 D23 2.72363 -0.00017 0.00000 -0.00575 -0.00496 2.71868 D24 -0.59556 -0.00018 0.00000 -0.01210 -0.01131 -0.60687 D25 -1.23530 0.00038 0.00000 0.02921 0.03032 -1.20498 D26 0.50669 0.00036 0.00000 0.05292 0.05288 0.55956 D27 -3.01439 0.00009 0.00000 0.01378 0.01486 -2.99953 D28 0.90664 -0.00022 0.00000 -0.03813 -0.03799 0.86865 D29 3.05317 0.00006 0.00000 -0.01668 -0.01641 3.03676 D30 -1.21998 0.00027 0.00000 -0.03667 -0.03658 -1.25656 D31 -1.23407 -0.00012 0.00000 -0.02594 -0.02585 -1.25993 D32 0.91245 0.00015 0.00000 -0.00449 -0.00427 0.90818 D33 2.92249 0.00037 0.00000 -0.02448 -0.02444 2.89805 D34 3.03674 -0.00018 0.00000 -0.02775 -0.02776 3.00897 D35 -1.09992 0.00009 0.00000 -0.00629 -0.00618 -1.10610 D36 0.91011 0.00031 0.00000 -0.02629 -0.02635 0.88376 D37 -2.95415 -0.00003 0.00000 -0.00145 -0.00108 -2.95523 D38 0.01007 -0.00007 0.00000 0.00077 0.00135 0.01141 D39 0.01187 -0.00006 0.00000 -0.00744 -0.00708 0.00479 D40 2.97609 -0.00011 0.00000 -0.00522 -0.00465 2.97144 D41 -1.05219 0.00036 0.00000 0.01653 0.01654 -1.03565 D42 -2.94093 -0.00018 0.00000 -0.01522 -0.01522 -2.95614 D43 0.62598 -0.00011 0.00000 -0.04828 -0.04821 0.57777 D44 1.91006 0.00031 0.00000 0.01834 0.01855 1.92861 D45 0.02132 -0.00023 0.00000 -0.01341 -0.01320 0.00812 D46 -2.69496 -0.00016 0.00000 -0.04647 -0.04619 -2.74115 D47 0.05771 -0.00041 0.00000 -0.08927 -0.08944 -0.03173 D48 1.18373 -0.00018 0.00000 0.03270 0.03254 1.21627 D49 -0.58618 0.00029 0.00000 0.07282 0.07269 -0.51349 D50 2.96046 0.00035 0.00000 0.03574 0.03624 2.99670 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.108273 0.001800 NO RMS Displacement 0.027555 0.001200 NO Predicted change in Energy=-1.549879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516659 -2.832034 -0.020691 2 6 0 1.564523 -3.022261 0.112373 3 6 0 -0.864830 -1.497286 0.002705 4 1 0 -0.551474 -3.381797 -0.973489 5 1 0 -0.633692 -3.452792 0.880184 6 1 0 -1.169045 -0.992230 -0.925217 7 1 0 -1.210884 -1.024106 0.932313 8 6 0 1.938741 -2.222408 -0.950661 9 1 0 2.351970 -2.678351 -1.863974 10 6 0 1.599443 -0.864814 -0.972172 11 1 0 1.754356 -0.301301 -1.906259 12 1 0 1.692611 -4.112634 0.066271 13 1 0 1.533620 -2.611626 1.132496 14 6 0 0.897982 -0.288024 0.067112 15 1 0 0.485505 0.725784 -0.030680 16 1 0 1.024231 -0.621595 1.105720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.094090 0.000000 3 C 1.379610 2.870424 0.000000 4 H 1.100579 2.405370 2.145351 0.000000 5 H 1.100278 2.367919 2.155782 1.856853 0.000000 6 H 2.151431 3.559496 1.099394 2.468553 3.098458 7 H 2.158418 3.516790 1.099010 3.102517 2.496874 8 C 2.695454 1.381971 3.048724 2.746975 3.388694 9 H 3.413260 2.155062 3.902206 3.117336 4.128479 10 C 3.041900 2.414960 2.724527 3.310838 3.887896 11 H 3.888121 3.393307 3.454657 3.959339 4.837244 12 H 2.555068 1.098838 3.658496 2.578980 2.551378 13 H 2.362639 1.100103 2.875890 3.062017 2.338474 14 C 2.912199 2.814672 2.138684 3.571443 3.608720 15 H 3.696283 3.902895 2.601262 4.340097 4.420721 16 H 2.920477 2.653649 2.356274 3.797983 3.288655 6 7 8 9 10 6 H 0.000000 7 H 1.858275 0.000000 8 C 3.342501 3.860266 0.000000 9 H 4.015198 4.821792 1.101265 0.000000 10 C 2.771815 3.398584 1.399516 2.156508 0.000000 11 H 3.160078 4.168043 2.153559 2.451387 1.101846 12 H 4.348453 4.326582 2.160483 2.493545 3.411066 13 H 3.763113 3.176884 2.157581 3.106924 2.735929 14 C 2.398587 2.395350 2.420926 3.399535 1.380161 15 H 2.547411 2.620536 3.413224 4.293344 2.158071 16 H 3.012065 2.277679 2.761817 3.848665 2.169714 11 12 13 14 15 11 H 0.000000 12 H 4.291963 0.000000 13 H 3.823658 1.848009 0.000000 14 C 2.151220 3.906286 2.634047 0.000000 15 H 2.486500 4.987664 3.686439 1.098867 0.000000 16 H 3.115716 3.703314 2.054366 1.098141 1.843112 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 -1.502274 0.564850 0.265393 2 6 0 0.237192 1.421405 -0.525672 3 6 0 -1.396680 -0.810504 0.241388 4 1 0 -1.384729 1.098123 1.220944 5 1 0 -2.107014 1.089077 -0.489648 6 1 0 -1.192748 -1.362428 1.170075 7 1 0 -1.868178 -1.395330 -0.560791 8 6 0 1.181368 0.816376 0.281989 9 1 0 1.712346 1.406448 1.045311 10 6 0 1.317240 -0.576465 0.295329 11 1 0 1.948685 -1.033349 1.074174 12 1 0 0.021491 2.494555 -0.429408 13 1 0 -0.005371 0.996290 -1.510896 14 6 0 0.526402 -1.378273 -0.502495 15 1 0 0.514494 -2.468246 -0.363481 16 1 0 0.181528 -1.049468 -1.491871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3967896 3.8601379 2.4642978 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 142.3214795084 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) = 0.111885263634 A.U. after 13 cycles Convg = 0.6266D-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 -0.001281920 -0.003099361 -0.000429534 2 6 0.002288428 -0.001065433 0.000680628 3 6 -0.000037522 0.003728984 -0.000752367 4 1 0.000380068 -0.000560186 0.000180012 5 1 -0.000016080 0.000194315 0.000517232 6 1 -0.000466964 0.000154814 0.000011313 7 1 -0.000923641 -0.000513497 0.000381798 8 6 -0.000864181 0.001252357 -0.000705282 9 1 0.000092347 0.000137582 0.000097186 10 6 0.000304668 -0.000453155 -0.000470405 11 1 0.000180984 0.000106731 0.000154715 12 1 -0.000155890 0.000020563 -0.001143131 13 1 -0.000439827 -0.000384031 0.001619753 14 6 -0.000593301 0.001137222 -0.000569645 15 1 0.000094417 -0.000177842 -0.001163872 16 1 0.001438416 -0.000479062 0.001591599 ------------------------------------------------------------------- Cartesian Forces: Max 0.003728984 RMS 0.001030499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003365274 RMS 0.000549508 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 19 20 22 23 24 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 --- -0.10686 -0.00108 0.00656 0.00697 0.00988 Eigenvalues --- 0.01185 0.01617 0.01660 0.02333 0.02754 Eigenvalues --- 0.02791 0.03028 0.03219 0.03535 0.04096 Eigenvalues --- 0.04237 0.04497 0.04811 0.05357 0.05547 Eigenvalues --- 0.06570 0.06928 0.08414 0.08601 0.08855 Eigenvalues --- 0.09728 0.10702 0.18235 0.32464 0.32664 Eigenvalues --- 0.36914 0.38605 0.38742 0.39412 0.39694 Eigenvalues --- 0.40658 0.40701 0.41589 0.42436 0.48163 Eigenvalues --- 0.50204 0.61617 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.65083 0.59022 -0.19894 -0.16013 -0.14407 R12 D16 D14 D24 D23 1 0.12405 -0.10853 0.10416 0.09375 0.09314 RFO step: Lambda0=1.783509999D-06 Lambda=-1.12053866D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07566602 RMS(Int)= 0.00357686 Iteration 2 RMS(Cart)= 0.00408322 RMS(Int)= 0.00110759 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00110757 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95726 0.00131 0.00000 0.05889 0.05901 4.01626 R2 2.60708 0.00337 0.00000 0.02039 0.01979 2.62687 R3 2.07979 0.00011 0.00000 -0.00376 -0.00376 2.07603 R4 2.07922 0.00032 0.00000 0.00116 0.00116 2.08039 R5 2.61155 0.00108 0.00000 0.00519 0.00554 2.61709 R6 2.07650 0.00001 0.00000 -0.00093 -0.00093 2.07557 R7 2.07889 0.00141 0.00000 0.00579 0.00576 2.08466 R8 2.07755 0.00019 0.00000 -0.00074 -0.00074 2.07681 R9 2.07683 0.00039 0.00000 0.00442 0.00442 2.08125 R10 4.04153 0.00085 0.00000 -0.03257 -0.03298 4.00855 R11 2.08109 -0.00010 0.00000 0.00142 0.00142 2.08251 R12 2.64470 -0.00045 0.00000 -0.01081 -0.01016 2.63454 R13 2.08219 -0.00005 0.00000 0.00084 0.00084 2.08303 R14 2.60813 0.00015 0.00000 0.00643 0.00679 2.61492 R15 3.88219 0.00048 0.00000 0.18513 0.18496 4.06715 R16 2.07656 -0.00010 0.00000 -0.00050 -0.00050 2.07605 R17 2.07519 0.00212 0.00000 0.01324 0.01320 2.08838 A1 1.91519 -0.00021 0.00000 -0.00383 -0.00861 1.90658 A2 1.61188 -0.00022 0.00000 -0.01124 -0.00868 1.60320 A3 1.57323 0.00017 0.00000 -0.02447 -0.02305 1.55018 A4 2.08286 0.00019 0.00000 0.01964 0.01944 2.10230 A5 2.10030 0.00000 0.00000 -0.00339 -0.00301 2.09729 A6 2.00826 -0.00007 0.00000 0.00097 0.00038 2.00864 A7 1.73925 -0.00040 0.00000 -0.05038 -0.05152 1.68774 A8 1.77555 -0.00018 0.00000 -0.00413 -0.00433 1.77121 A9 1.56789 0.00042 0.00000 0.02412 0.02359 1.59148 A10 2.10654 -0.00012 0.00000 -0.02233 -0.02301 2.08353 A11 2.10001 -0.00004 0.00000 0.01368 0.01394 2.11395 A12 1.99607 0.00026 0.00000 0.02458 0.02443 2.02050 A13 2.09437 0.00016 0.00000 0.01696 0.01728 2.11165 A14 2.10640 -0.00037 0.00000 -0.03654 -0.03730 2.06910 A15 1.91722 -0.00049 0.00000 0.01000 0.00489 1.92210 A16 2.01419 0.00002 0.00000 0.00168 0.00153 2.01572 A17 1.56454 0.00015 0.00000 -0.02656 -0.02462 1.53992 A18 1.56142 0.00087 0.00000 0.06332 0.06655 1.62797 A19 2.09430 -0.00012 0.00000 -0.01139 -0.01125 2.08305 A20 2.10321 0.00048 0.00000 0.01818 0.01757 2.12078 A21 2.07127 -0.00032 0.00000 -0.00622 -0.00584 2.06543 A22 2.06582 0.00006 0.00000 -0.00443 -0.00439 2.06143 A23 2.11419 0.00008 0.00000 0.01618 0.01560 2.12979 A24 2.08989 -0.00011 0.00000 -0.01069 -0.01025 2.07964 A25 1.93527 -0.00034 0.00000 -0.02111 -0.02172 1.91356 A26 1.73143 0.00015 0.00000 0.02285 0.02076 1.75219 A27 1.78194 -0.00028 0.00000 -0.00196 -0.00055 1.78139 A28 1.52227 0.00046 0.00000 0.01782 0.01839 1.54066 A29 2.10520 -0.00037 0.00000 -0.04735 -0.04702 2.05818 A30 2.12565 -0.00035 0.00000 -0.00189 -0.00263 2.12302 A31 1.99059 0.00062 0.00000 0.03678 0.03656 2.02715 A32 1.91249 0.00021 0.00000 -0.03920 -0.03992 1.87257 D1 -0.95608 0.00022 0.00000 -0.12124 -0.12022 -1.07630 D2 -3.12631 0.00056 0.00000 -0.07718 -0.07690 3.07998 D3 1.15178 0.00022 0.00000 -0.10750 -0.10699 1.04479 D4 1.18009 0.00027 0.00000 -0.10580 -0.10513 1.07496 D5 -0.99014 0.00061 0.00000 -0.06174 -0.06181 -1.05195 D6 -2.99524 0.00027 0.00000 -0.09206 -0.09190 -3.08714 D7 -3.09433 0.00020 0.00000 -0.10621 -0.10565 3.08320 D8 1.01862 0.00054 0.00000 -0.06216 -0.06233 0.95629 D9 -0.98647 0.00020 0.00000 -0.09248 -0.09243 -1.07890 D10 1.82065 0.00004 0.00000 0.14524 0.14488 1.96553 D11 -1.72708 -0.00049 0.00000 0.09483 0.09618 -1.63090 D12 0.04776 0.00010 0.00000 0.16363 0.16419 0.21195 D13 -0.00454 0.00036 0.00000 0.15181 0.15176 0.14722 D14 2.73092 -0.00017 0.00000 0.10140 0.10306 2.83398 D15 -1.77743 0.00042 0.00000 0.17020 0.17107 -1.60636 D16 -2.67718 0.00010 0.00000 0.11014 0.10886 -2.56831 D17 0.05828 -0.00042 0.00000 0.05973 0.06017 0.11845 D18 1.83312 0.00016 0.00000 0.12853 0.12817 1.96129 D19 -1.89751 0.00016 0.00000 -0.00175 -0.00257 -1.90008 D20 1.06013 0.00036 0.00000 0.00120 -0.00016 1.05997 D21 0.02107 -0.00038 0.00000 -0.05059 -0.04968 -0.02861 D22 2.97870 -0.00018 0.00000 -0.04764 -0.04727 2.93143 D23 2.71868 -0.00008 0.00000 -0.00290 -0.00176 2.71691 D24 -0.60687 0.00012 0.00000 0.00005 0.00065 -0.60623 D25 -1.20498 -0.00024 0.00000 -0.00313 -0.00149 -1.20647 D26 0.55956 -0.00046 0.00000 -0.04588 -0.04588 0.51369 D27 -2.99953 -0.00026 0.00000 -0.01222 -0.01094 -3.01047 D28 0.86865 0.00006 0.00000 -0.15335 -0.15339 0.71526 D29 3.03676 -0.00038 0.00000 -0.19663 -0.19670 2.84006 D30 -1.25656 0.00034 0.00000 -0.15528 -0.15527 -1.41183 D31 -1.25993 -0.00007 0.00000 -0.16274 -0.16285 -1.42277 D32 0.90818 -0.00051 0.00000 -0.20602 -0.20616 0.70203 D33 2.89805 0.00021 0.00000 -0.16467 -0.16472 2.73332 D34 3.00897 -0.00008 0.00000 -0.16406 -0.16333 2.84564 D35 -1.10610 -0.00052 0.00000 -0.20734 -0.20664 -1.31274 D36 0.88376 0.00020 0.00000 -0.16599 -0.16521 0.71855 D37 -2.95523 -0.00029 0.00000 -0.00005 0.00130 -2.95393 D38 0.01141 -0.00015 0.00000 0.00574 0.00667 0.01808 D39 0.00479 -0.00007 0.00000 0.00228 0.00309 0.00789 D40 2.97144 0.00006 0.00000 0.00807 0.00846 2.97990 D41 -1.03565 -0.00044 0.00000 0.01718 0.01858 -1.01707 D42 -2.95614 -0.00005 0.00000 0.02222 0.02374 -2.93240 D43 0.57777 0.00014 0.00000 0.05238 0.05306 0.63083 D44 1.92861 -0.00029 0.00000 0.02371 0.02461 1.95322 D45 0.00812 0.00010 0.00000 0.02875 0.02978 0.03790 D46 -2.74115 0.00029 0.00000 0.05891 0.05909 -2.68206 D47 -0.03173 0.00036 0.00000 0.07931 0.07896 0.04723 D48 1.21627 0.00021 0.00000 -0.02810 -0.02968 1.18659 D49 -0.51349 -0.00023 0.00000 -0.06596 -0.06536 -0.57886 D50 2.99670 0.00014 0.00000 -0.02064 -0.01937 2.97733 Item Value Threshold Converged? Maximum Force 0.003365 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.269327 0.001800 NO RMS Displacement 0.075845 0.001200 NO Predicted change in Energy=-6.596453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520656 -2.820098 -0.080961 2 6 0 1.580447 -3.032935 0.157851 3 6 0 -0.864649 -1.480933 0.062673 4 1 0 -0.490440 -3.283520 -1.076563 5 1 0 -0.663813 -3.520876 0.755929 6 1 0 -1.243510 -0.899493 -0.789498 7 1 0 -1.172030 -1.120135 1.056811 8 6 0 1.946395 -2.239226 -0.916424 9 1 0 2.376508 -2.710909 -1.814732 10 6 0 1.592432 -0.892328 -0.981246 11 1 0 1.751528 -0.358702 -1.932551 12 1 0 1.699202 -4.122596 0.087834 13 1 0 1.529112 -2.620834 1.179852 14 6 0 0.877964 -0.271905 0.028402 15 1 0 0.462074 0.724746 -0.173201 16 1 0 1.035835 -0.527731 1.091855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.125315 0.000000 3 C 1.390081 2.897630 0.000000 4 H 1.098588 2.423869 2.164997 0.000000 5 H 1.100895 2.373286 2.163863 1.855916 0.000000 6 H 2.171005 3.663847 1.099001 2.516565 3.097747 7 H 2.146785 3.470311 1.101348 3.113853 2.472320 8 C 2.668661 1.384905 3.071743 2.656004 3.354486 9 H 3.378082 2.151394 3.942409 3.015322 4.062991 10 C 2.998658 2.424848 2.733765 3.172576 3.875266 11 H 3.827489 3.398613 3.476306 3.783344 4.802201 12 H 2.579295 1.098347 3.681351 2.618091 2.528292 13 H 2.414727 1.103154 2.877074 3.099863 2.408050 14 C 2.908846 2.851934 2.121231 3.487593 3.669085 15 H 3.679699 3.934529 2.584734 4.217765 4.489567 16 H 3.008838 2.728555 2.362128 3.824385 3.458405 6 7 8 9 10 6 H 0.000000 7 H 1.860819 0.000000 8 C 3.462151 3.856241 0.000000 9 H 4.175747 4.834091 1.102016 0.000000 10 C 2.842426 3.442067 1.394140 2.148653 0.000000 11 H 3.251043 4.250089 2.146359 2.436669 1.102293 12 H 4.451702 4.265871 2.148656 2.464013 3.404257 13 H 3.811664 3.092475 2.171203 3.113475 2.768048 14 C 2.358703 2.445321 2.429937 3.404632 1.383755 15 H 2.434541 2.754417 3.397163 4.261855 2.132035 16 H 2.978777 2.286228 2.791329 3.874521 2.177264 11 12 13 14 15 11 H 0.000000 12 H 4.272188 0.000000 13 H 3.854058 1.864597 0.000000 14 C 2.148485 3.937739 2.695793 0.000000 15 H 2.435542 5.009526 3.763274 1.098600 0.000000 16 H 3.112527 3.790932 2.152242 1.105126 1.870366 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 -1.342224 0.830019 0.331580 2 6 0 0.514494 1.366982 -0.552295 3 6 0 -1.545498 -0.536280 0.175916 4 1 0 -1.038617 1.240516 1.304313 5 1 0 -1.842704 1.543902 -0.340625 6 1 0 -1.542411 -1.211244 1.043221 7 1 0 -2.120288 -0.887001 -0.695621 8 6 0 1.314012 0.582378 0.262032 9 1 0 1.957670 1.065920 1.014581 10 6 0 1.172077 -0.803852 0.304998 11 1 0 1.704965 -1.356237 1.096168 12 1 0 0.513677 2.457033 -0.417566 13 1 0 0.175964 1.005366 -1.537983 14 6 0 0.243985 -1.471040 -0.474928 15 1 0 0.046477 -2.527800 -0.248719 16 1 0 0.004190 -1.139701 -1.501581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3394975 3.8743625 2.4541430 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 142.1123258179 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) = 0.112825124342 A.U. after 14 cycles Convg = 0.8271D-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 0.001044625 0.005845560 0.002676166 2 6 -0.001943450 0.003632491 -0.002437938 3 6 0.002694613 -0.006973153 -0.000135583 4 1 -0.001806848 0.000360738 -0.000488406 5 1 0.000497888 0.001052945 0.000088679 6 1 0.000316404 -0.001143175 -0.000556024 7 1 -0.000129787 0.000955716 -0.001198651 8 6 0.000609355 -0.001966411 0.002142273 9 1 -0.000068938 -0.000070655 -0.000162743 10 6 0.000769133 0.001203680 0.000784269 11 1 -0.000205070 -0.000020983 -0.000291529 12 1 0.000345867 -0.000159734 0.001444728 13 1 -0.001217422 -0.001379287 -0.002212515 14 6 0.000649850 -0.003221489 0.000863780 15 1 -0.001044872 0.000820240 0.003152087 16 1 -0.000511349 0.001063519 -0.003668594 ------------------------------------------------------------------- Cartesian Forces: Max 0.006973153 RMS 0.001992595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007351664 RMS 0.001122188 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 21 22 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 --- -0.10687 0.00170 0.00264 0.00788 0.01037 Eigenvalues --- 0.01186 0.01612 0.01661 0.02332 0.02768 Eigenvalues --- 0.02781 0.03031 0.03217 0.03533 0.04105 Eigenvalues --- 0.04362 0.04652 0.04828 0.05332 0.05538 Eigenvalues --- 0.06554 0.06932 0.08314 0.08614 0.08880 Eigenvalues --- 0.09507 0.10667 0.18201 0.32374 0.32674 Eigenvalues --- 0.36952 0.38605 0.38744 0.39399 0.39700 Eigenvalues --- 0.40660 0.40702 0.41581 0.42434 0.48128 Eigenvalues --- 0.50264 0.61524 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.65062 0.58813 -0.19834 -0.16391 -0.13939 R12 D16 D14 D18 D24 1 0.12423 -0.11056 0.10556 -0.09619 0.09483 RFO step: Lambda0=1.305686453D-07 Lambda=-1.68602022D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05082682 RMS(Int)= 0.00158160 Iteration 2 RMS(Cart)= 0.00183636 RMS(Int)= 0.00051136 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00051136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01626 -0.00151 0.00000 -0.01775 -0.01777 3.99849 R2 2.62687 -0.00735 0.00000 -0.01532 -0.01535 2.61153 R3 2.07603 0.00024 0.00000 0.00181 0.00181 2.07784 R4 2.08039 -0.00067 0.00000 -0.00121 -0.00121 2.07918 R5 2.61709 -0.00233 0.00000 -0.00975 -0.00976 2.60733 R6 2.07557 0.00010 0.00000 0.00173 0.00173 2.07730 R7 2.08466 -0.00279 0.00000 -0.00683 -0.00691 2.07775 R8 2.07681 -0.00028 0.00000 0.00146 0.00146 2.07827 R9 2.08125 -0.00073 0.00000 -0.00172 -0.00172 2.07953 R10 4.00855 -0.00091 0.00000 0.00557 0.00557 4.01411 R11 2.08251 0.00014 0.00000 0.00029 0.00029 2.08280 R12 2.63454 0.00049 0.00000 0.00786 0.00782 2.64236 R13 2.08303 0.00021 0.00000 0.00011 0.00011 2.08314 R14 2.61492 -0.00030 0.00000 -0.00573 -0.00576 2.60916 R15 4.06715 -0.00097 0.00000 -0.00772 -0.00764 4.05951 R16 2.07605 0.00056 0.00000 0.00133 0.00133 2.07738 R17 2.08838 -0.00420 0.00000 -0.01162 -0.01149 2.07690 A1 1.90658 0.00033 0.00000 0.00432 0.00200 1.90858 A2 1.60320 0.00077 0.00000 0.00832 0.00918 1.61238 A3 1.55018 -0.00026 0.00000 0.00066 0.00176 1.55194 A4 2.10230 -0.00068 0.00000 -0.00860 -0.00828 2.09402 A5 2.09729 -0.00015 0.00000 -0.00355 -0.00360 2.09370 A6 2.00864 0.00053 0.00000 0.00736 0.00722 2.01586 A7 1.68774 0.00125 0.00000 0.04141 0.04054 1.72827 A8 1.77121 0.00035 0.00000 0.00713 0.00717 1.77838 A9 1.59148 -0.00144 0.00000 -0.03945 -0.03986 1.55163 A10 2.08353 0.00021 0.00000 0.01203 0.01146 2.09500 A11 2.11395 0.00048 0.00000 0.00869 0.00921 2.12316 A12 2.02050 -0.00077 0.00000 -0.02516 -0.02511 1.99539 A13 2.11165 -0.00066 0.00000 -0.01406 -0.01426 2.09739 A14 2.06910 0.00055 0.00000 0.01629 0.01644 2.08554 A15 1.92210 0.00103 0.00000 0.01336 0.01118 1.93329 A16 2.01572 0.00000 0.00000 -0.00503 -0.00473 2.01099 A17 1.53992 0.00044 0.00000 0.03288 0.03405 1.57397 A18 1.62797 -0.00132 0.00000 -0.04247 -0.04158 1.58639 A19 2.08305 0.00027 0.00000 0.00212 0.00221 2.08526 A20 2.12078 -0.00060 0.00000 0.00141 0.00125 2.12203 A21 2.06543 0.00026 0.00000 -0.00382 -0.00379 2.06164 A22 2.06143 0.00013 0.00000 0.00141 0.00146 2.06289 A23 2.12979 -0.00053 0.00000 -0.00786 -0.00805 2.12174 A24 2.07964 0.00031 0.00000 0.00547 0.00555 2.08519 A25 1.91356 0.00008 0.00000 -0.00902 -0.00943 1.90413 A26 1.75219 0.00015 0.00000 -0.00270 -0.00333 1.74886 A27 1.78139 0.00023 0.00000 -0.01501 -0.01423 1.76716 A28 1.54066 -0.00079 0.00000 0.01095 0.01067 1.55133 A29 2.05818 0.00102 0.00000 0.03418 0.03414 2.09233 A30 2.12302 0.00049 0.00000 -0.00598 -0.00582 2.11720 A31 2.02715 -0.00140 0.00000 -0.02724 -0.02724 1.99991 A32 1.87257 -0.00020 0.00000 0.00802 0.00794 1.88051 D1 -1.07630 0.00020 0.00000 0.09824 0.09836 -0.97794 D2 3.07998 -0.00050 0.00000 0.07074 0.07049 -3.13272 D3 1.04479 0.00058 0.00000 0.10509 0.10470 1.14949 D4 1.07496 -0.00012 0.00000 0.09365 0.09391 1.16886 D5 -1.05195 -0.00082 0.00000 0.06615 0.06603 -0.98592 D6 -3.08714 0.00027 0.00000 0.10050 0.10025 -2.98689 D7 3.08320 0.00040 0.00000 0.10097 0.10115 -3.09884 D8 0.95629 -0.00030 0.00000 0.07347 0.07327 1.02956 D9 -1.07890 0.00079 0.00000 0.10782 0.10749 -0.97141 D10 1.96553 0.00037 0.00000 -0.06571 -0.06617 1.89936 D11 -1.63090 0.00012 0.00000 -0.07371 -0.07352 -1.70441 D12 0.21195 -0.00056 0.00000 -0.10950 -0.10972 0.10223 D13 0.14722 -0.00049 0.00000 -0.07487 -0.07494 0.07228 D14 2.83398 -0.00074 0.00000 -0.08287 -0.08228 2.75169 D15 -1.60636 -0.00143 0.00000 -0.11867 -0.11849 -1.72485 D16 -2.56831 0.00020 0.00000 -0.06369 -0.06434 -2.63265 D17 0.11845 -0.00005 0.00000 -0.07169 -0.07168 0.04676 D18 1.96129 -0.00074 0.00000 -0.10748 -0.10789 1.85340 D19 -1.90008 -0.00063 0.00000 -0.01400 -0.01458 -1.91466 D20 1.05997 -0.00101 0.00000 -0.01624 -0.01707 1.04290 D21 -0.02861 0.00062 0.00000 0.02395 0.02407 -0.00454 D22 2.93143 0.00024 0.00000 0.02172 0.02159 2.95302 D23 2.71691 0.00021 0.00000 0.00549 0.00567 2.72258 D24 -0.60623 -0.00017 0.00000 0.00326 0.00318 -0.60304 D25 -1.20647 -0.00017 0.00000 -0.03300 -0.03150 -1.23797 D26 0.51369 0.00047 0.00000 -0.00764 -0.00755 0.50613 D27 -3.01047 0.00027 0.00000 -0.01779 -0.01761 -3.02808 D28 0.71526 0.00004 0.00000 0.08781 0.08813 0.80339 D29 2.84006 0.00127 0.00000 0.11852 0.11881 2.95887 D30 -1.41183 -0.00032 0.00000 0.09196 0.09223 -1.31961 D31 -1.42277 0.00036 0.00000 0.08676 0.08644 -1.33633 D32 0.70203 0.00160 0.00000 0.11747 0.11712 0.81914 D33 2.73332 0.00000 0.00000 0.09091 0.09053 2.82385 D34 2.84564 0.00033 0.00000 0.08990 0.09010 2.93574 D35 -1.31274 0.00156 0.00000 0.12061 0.12078 -1.19197 D36 0.71855 -0.00003 0.00000 0.09404 0.09420 0.81275 D37 -2.95393 0.00059 0.00000 0.00056 0.00077 -2.95316 D38 0.01808 0.00008 0.00000 -0.00554 -0.00557 0.01251 D39 0.00789 0.00021 0.00000 -0.00106 -0.00109 0.00680 D40 2.97990 -0.00029 0.00000 -0.00716 -0.00743 2.97247 D41 -1.01707 0.00111 0.00000 0.00123 0.00193 -1.01514 D42 -2.93240 0.00035 0.00000 0.00772 0.00799 -2.92441 D43 0.63083 0.00038 0.00000 0.01125 0.01124 0.64207 D44 1.95322 0.00058 0.00000 -0.00533 -0.00489 1.94833 D45 0.03790 -0.00018 0.00000 0.00116 0.00117 0.03906 D46 -2.68206 -0.00016 0.00000 0.00469 0.00441 -2.67765 D47 0.04723 0.00014 0.00000 0.01692 0.01704 0.06427 D48 1.18659 -0.00066 0.00000 -0.01361 -0.01475 1.17184 D49 -0.57886 -0.00039 0.00000 -0.01670 -0.01688 -0.59573 D50 2.97733 -0.00091 0.00000 -0.02709 -0.02753 2.94981 Item Value Threshold Converged? Maximum Force 0.007352 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.183137 0.001800 NO RMS Displacement 0.050766 0.001200 NO Predicted change in Energy=-1.055329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526588 -2.827661 -0.038271 2 6 0 1.573097 -3.035726 0.120206 3 6 0 -0.860121 -1.488038 0.024801 4 1 0 -0.552169 -3.355408 -1.002548 5 1 0 -0.635966 -3.463677 0.852841 6 1 0 -1.216665 -0.964278 -0.874118 7 1 0 -1.191829 -1.056784 0.981334 8 6 0 1.950779 -2.225149 -0.930512 9 1 0 2.381945 -2.678855 -1.837720 10 6 0 1.606628 -0.870485 -0.970809 11 1 0 1.775517 -0.317910 -1.909595 12 1 0 1.698930 -4.125330 0.047354 13 1 0 1.511912 -2.654670 1.149743 14 6 0 0.885203 -0.277453 0.046150 15 1 0 0.453976 0.723168 -0.099689 16 1 0 1.041749 -0.559221 1.096865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115912 0.000000 3 C 1.381960 2.885306 0.000000 4 H 1.099546 2.424774 2.153451 0.000000 5 H 1.100255 2.366402 2.153844 1.860433 0.000000 6 H 2.155700 3.614187 1.099775 2.485066 3.092992 7 H 2.148988 3.507502 1.100439 3.103003 2.473587 8 C 2.701196 1.379742 3.058939 2.747258 3.377211 9 H 3.423408 2.148270 3.924031 3.124783 4.118599 10 C 3.041510 2.424811 2.730836 3.291848 3.883244 11 H 3.885922 3.398174 3.472416 3.932843 4.831372 12 H 2.577635 1.099262 3.674854 2.600485 2.557016 13 H 2.365753 1.099498 2.872815 3.063303 2.314309 14 C 2.916135 2.843722 2.124177 3.555224 3.621703 15 H 3.684246 3.928113 2.575225 4.296774 4.430008 16 H 2.982287 2.714640 2.372579 3.842756 3.363055 6 7 8 9 10 6 H 0.000000 7 H 1.857923 0.000000 8 C 3.409644 3.859562 0.000000 9 H 4.101012 4.832188 1.102170 0.000000 10 C 2.826505 3.417153 1.398277 2.150082 0.000000 11 H 3.231587 4.208153 2.151018 2.438643 1.102352 12 H 4.397960 4.317960 2.151822 2.472308 3.411626 13 H 3.794545 3.145126 2.168998 3.111668 2.772910 14 C 2.395093 2.407486 2.425456 3.399402 1.380705 15 H 2.497650 2.654339 3.409290 4.279203 2.151090 16 H 3.024777 2.291241 2.777033 3.860151 2.165930 11 12 13 14 15 11 H 0.000000 12 H 4.281584 0.000000 13 H 3.858689 1.847452 0.000000 14 C 2.149240 3.932977 2.694781 0.000000 15 H 2.471047 5.007940 3.753678 1.099304 0.000000 16 H 3.104103 3.774982 2.148198 1.099047 1.849795 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 -1.463393 0.657311 0.287438 2 6 0 0.335612 1.420216 -0.524129 3 6 0 -1.450492 -0.722578 0.212929 4 1 0 -1.293910 1.157048 1.252083 5 1 0 -2.023167 1.242580 -0.457327 6 1 0 -1.338975 -1.324440 1.126620 7 1 0 -1.965742 -1.225013 -0.619563 8 6 0 1.236518 0.738274 0.267711 9 1 0 1.819707 1.289064 1.023555 10 6 0 1.278445 -0.659153 0.292571 11 1 0 1.887316 -1.148188 1.070583 12 1 0 0.200441 2.503588 -0.396027 13 1 0 0.028523 1.038714 -1.508532 14 6 0 0.429933 -1.421675 -0.485205 15 1 0 0.339478 -2.501503 -0.300115 16 1 0 0.146597 -1.106216 -1.499162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3662246 3.8561698 2.4426363 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 142.1198630417 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) = 0.111920489378 A.U. after 13 cycles Convg = 0.8057D-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 0.000845736 -0.000425158 0.000368744 2 6 -0.000228512 -0.001303896 0.001022826 3 6 -0.001521389 0.000753750 -0.000095484 4 1 -0.000007373 -0.000245331 0.000251734 5 1 -0.000229093 -0.000323241 -0.000030909 6 1 0.001002576 0.000127654 -0.000139450 7 1 -0.000046964 0.000489722 -0.000179681 8 6 0.000443268 0.002140693 -0.001706346 9 1 0.000093400 -0.000016706 -0.000064788 10 6 0.000322543 -0.001227082 -0.000898869 11 1 -0.000307368 -0.000263302 -0.000116806 12 1 -0.000078586 -0.000014689 -0.000417072 13 1 0.000107894 0.001186594 0.000629036 14 6 -0.000335029 0.000336841 0.000397648 15 1 0.000275311 0.000099988 0.000087664 16 1 -0.000336411 -0.001315836 0.000891755 ------------------------------------------------------------------- Cartesian Forces: Max 0.002140693 RMS 0.000703133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001838757 RMS 0.000354079 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 20 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10664 0.00074 0.00716 0.00797 0.01049 Eigenvalues --- 0.01205 0.01620 0.01656 0.02333 0.02773 Eigenvalues --- 0.02798 0.03035 0.03239 0.03546 0.04108 Eigenvalues --- 0.04377 0.04737 0.04826 0.05339 0.05581 Eigenvalues --- 0.06570 0.06934 0.08272 0.08621 0.08866 Eigenvalues --- 0.09630 0.10660 0.18215 0.32385 0.32713 Eigenvalues --- 0.37062 0.38605 0.38747 0.39407 0.39706 Eigenvalues --- 0.40660 0.40705 0.41621 0.42436 0.48142 Eigenvalues --- 0.50370 0.61601 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.64945 0.59019 -0.19760 -0.16016 -0.14124 R12 D14 D16 D24 D23 1 0.12275 0.11007 -0.10631 0.09690 0.09515 RFO step: Lambda0=6.313242119D-06 Lambda=-7.01623500D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06211648 RMS(Int)= 0.00229488 Iteration 2 RMS(Cart)= 0.00266299 RMS(Int)= 0.00077947 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00077947 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99849 0.00010 0.00000 0.04939 0.04917 4.04767 R2 2.61153 0.00108 0.00000 -0.00115 -0.00145 2.61008 R3 2.07784 -0.00010 0.00000 -0.00040 -0.00040 2.07744 R4 2.07918 0.00018 0.00000 -0.00041 -0.00041 2.07877 R5 2.60733 0.00184 0.00000 0.00837 0.00885 2.61618 R6 2.07730 0.00003 0.00000 -0.00201 -0.00201 2.07529 R7 2.07775 0.00084 0.00000 0.00493 0.00489 2.08264 R8 2.07827 -0.00015 0.00000 0.00004 0.00004 2.07831 R9 2.07953 0.00005 0.00000 -0.00001 -0.00001 2.07952 R10 4.01411 -0.00038 0.00000 -0.03418 -0.03416 3.97995 R11 2.08280 0.00010 0.00000 -0.00019 -0.00019 2.08261 R12 2.64236 -0.00121 0.00000 -0.00632 -0.00579 2.63657 R13 2.08314 -0.00008 0.00000 -0.00082 -0.00082 2.08232 R14 2.60916 0.00103 0.00000 0.00612 0.00618 2.61534 R15 4.05951 -0.00064 0.00000 -0.08832 -0.08853 3.97097 R16 2.07738 -0.00003 0.00000 0.00007 0.00007 2.07745 R17 2.07690 0.00091 0.00000 0.00792 0.00780 2.08470 A1 1.90858 -0.00005 0.00000 0.01723 0.01342 1.92201 A2 1.61238 -0.00021 0.00000 -0.04840 -0.04656 1.56582 A3 1.55194 0.00029 0.00000 0.02698 0.02805 1.57999 A4 2.09402 0.00011 0.00000 0.00367 0.00382 2.09784 A5 2.09370 0.00007 0.00000 0.00243 0.00239 2.09609 A6 2.01586 -0.00020 0.00000 -0.00502 -0.00483 2.01103 A7 1.72827 -0.00010 0.00000 -0.00065 -0.00137 1.72690 A8 1.77838 -0.00003 0.00000 -0.01007 -0.00908 1.76930 A9 1.55163 0.00004 0.00000 -0.00405 -0.00493 1.54669 A10 2.09500 -0.00014 0.00000 -0.00358 -0.00354 2.09145 A11 2.12316 0.00001 0.00000 -0.01032 -0.01022 2.11295 A12 1.99539 0.00017 0.00000 0.01980 0.01980 2.01520 A13 2.09739 0.00017 0.00000 -0.00642 -0.00608 2.09131 A14 2.08554 0.00017 0.00000 0.01271 0.01280 2.09834 A15 1.93329 -0.00017 0.00000 -0.01389 -0.01732 1.91597 A16 2.01099 -0.00010 0.00000 -0.00374 -0.00383 2.00717 A17 1.57397 -0.00035 0.00000 0.02252 0.02372 1.59770 A18 1.58639 -0.00006 0.00000 -0.01453 -0.01277 1.57362 A19 2.08526 0.00016 0.00000 0.00287 0.00298 2.08824 A20 2.12203 -0.00030 0.00000 -0.00735 -0.00776 2.11427 A21 2.06164 0.00015 0.00000 0.00629 0.00649 2.06813 A22 2.06289 -0.00019 0.00000 -0.00010 0.00018 2.06307 A23 2.12174 0.00020 0.00000 -0.00247 -0.00335 2.11839 A24 2.08519 0.00000 0.00000 0.00111 0.00160 2.08679 A25 1.90413 0.00013 0.00000 0.01051 0.00939 1.91352 A26 1.74886 -0.00001 0.00000 -0.01190 -0.01347 1.73539 A27 1.76716 -0.00008 0.00000 0.01433 0.01520 1.78236 A28 1.55133 0.00005 0.00000 0.00281 0.00350 1.55483 A29 2.09233 -0.00023 0.00000 -0.00637 -0.00583 2.08649 A30 2.11720 0.00020 0.00000 0.00749 0.00697 2.12417 A31 1.99991 0.00006 0.00000 -0.00257 -0.00254 1.99737 A32 1.88051 -0.00004 0.00000 0.02381 0.02256 1.90307 D1 -0.97794 0.00002 0.00000 0.10205 0.10246 -0.87548 D2 -3.13272 0.00022 0.00000 0.10944 0.10968 -3.02304 D3 1.14949 0.00003 0.00000 0.09081 0.09114 1.24063 D4 1.16886 0.00003 0.00000 0.08927 0.08962 1.25849 D5 -0.98592 0.00023 0.00000 0.09666 0.09684 -0.88908 D6 -2.98689 0.00004 0.00000 0.07803 0.07831 -2.90859 D7 -3.09884 -0.00016 0.00000 0.08530 0.08514 -3.01369 D8 1.02956 0.00004 0.00000 0.09268 0.09236 1.12193 D9 -0.97141 -0.00015 0.00000 0.07406 0.07383 -0.89758 D10 1.89936 -0.00066 0.00000 -0.12174 -0.12194 1.77742 D11 -1.70441 -0.00008 0.00000 -0.11646 -0.11578 -1.82019 D12 0.10223 -0.00018 0.00000 -0.13747 -0.13701 -0.03479 D13 0.07228 -0.00041 0.00000 -0.07431 -0.07427 -0.00199 D14 2.75169 0.00016 0.00000 -0.06903 -0.06811 2.68359 D15 -1.72485 0.00006 0.00000 -0.09005 -0.08934 -1.81419 D16 -2.63265 -0.00030 0.00000 -0.07587 -0.07672 -2.70938 D17 0.04676 0.00027 0.00000 -0.07059 -0.07056 -0.02380 D18 1.85340 0.00017 0.00000 -0.09161 -0.09180 1.76160 D19 -1.91466 0.00006 0.00000 -0.01646 -0.01706 -1.93172 D20 1.04290 0.00010 0.00000 -0.00418 -0.00514 1.03776 D21 -0.00454 -0.00010 0.00000 -0.03045 -0.03027 -0.03480 D22 2.95302 -0.00005 0.00000 -0.01817 -0.01835 2.93468 D23 2.72258 0.00007 0.00000 -0.00911 -0.00828 2.71430 D24 -0.60304 0.00011 0.00000 0.00318 0.00364 -0.59940 D25 -1.23797 0.00008 0.00000 0.05284 0.05428 -1.18369 D26 0.50613 -0.00001 0.00000 0.04865 0.04878 0.55492 D27 -3.02808 0.00008 0.00000 0.06418 0.06508 -2.96300 D28 0.80339 0.00034 0.00000 0.13075 0.13034 0.93373 D29 2.95887 0.00006 0.00000 0.12462 0.12440 3.08327 D30 -1.31961 0.00012 0.00000 0.12360 0.12373 -1.19587 D31 -1.33633 0.00035 0.00000 0.13104 0.13077 -1.20557 D32 0.81914 0.00008 0.00000 0.12490 0.12483 0.94397 D33 2.82385 0.00014 0.00000 0.12389 0.12416 2.94801 D34 2.93574 0.00046 0.00000 0.13451 0.13445 3.07020 D35 -1.19197 0.00018 0.00000 0.12838 0.12852 -1.06345 D36 0.81275 0.00024 0.00000 0.12736 0.12785 0.94059 D37 -2.95316 -0.00002 0.00000 -0.01831 -0.01763 -2.97079 D38 0.01251 0.00003 0.00000 -0.02775 -0.02733 -0.01483 D39 0.00680 0.00003 0.00000 -0.00651 -0.00617 0.00063 D40 2.97247 0.00008 0.00000 -0.01594 -0.01588 2.95659 D41 -1.01514 -0.00037 0.00000 -0.03568 -0.03485 -1.04999 D42 -2.92441 -0.00018 0.00000 -0.04264 -0.04207 -2.96647 D43 0.64207 -0.00026 0.00000 -0.03803 -0.03758 0.60448 D44 1.94833 -0.00033 0.00000 -0.04536 -0.04484 1.90350 D45 0.03906 -0.00014 0.00000 -0.05232 -0.05205 -0.01299 D46 -2.67765 -0.00023 0.00000 -0.04771 -0.04757 -2.72521 D47 0.06427 -0.00022 0.00000 -0.09219 -0.09262 -0.02835 D48 1.17184 0.00030 0.00000 0.06126 0.06021 1.23205 D49 -0.59573 0.00026 0.00000 0.07274 0.07320 -0.52254 D50 2.94981 0.00025 0.00000 0.07816 0.07837 3.02818 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.207760 0.001800 NO RMS Displacement 0.062057 0.001200 NO Predicted change in Energy=-4.779223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530822 -2.816793 0.012326 2 6 0 1.597406 -3.043505 0.096721 3 6 0 -0.864820 -1.477148 -0.026269 4 1 0 -0.552997 -3.418907 -0.907183 5 1 0 -0.638673 -3.385472 0.947769 6 1 0 -1.151813 -1.012276 -0.980773 7 1 0 -1.260926 -0.978894 0.871392 8 6 0 1.944019 -2.215651 -0.957388 9 1 0 2.355655 -2.652943 -1.881447 10 6 0 1.597572 -0.864136 -0.957439 11 1 0 1.749499 -0.287587 -1.884116 12 1 0 1.703497 -4.131768 -0.005585 13 1 0 1.569922 -2.665336 1.131529 14 6 0 0.880715 -0.304008 0.085519 15 1 0 0.481003 0.714943 -0.017056 16 1 0 1.017161 -0.637995 1.128031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.141933 0.000000 3 C 1.381193 2.920815 0.000000 4 H 1.099332 2.402704 2.154918 0.000000 5 H 1.100037 2.416873 2.154436 1.857230 0.000000 6 H 2.151315 3.584005 1.099794 2.481102 3.100749 7 H 2.156135 3.610097 1.100433 3.101315 2.486895 8 C 2.725170 1.384424 3.049909 2.772262 3.415905 9 H 3.456150 2.154212 3.898159 3.161669 4.184145 10 C 3.046863 2.420930 2.703005 3.339810 3.871401 11 H 3.897851 3.397342 3.420718 4.007624 4.829061 12 H 2.592616 1.098197 3.693736 2.532353 2.636589 13 H 2.385095 1.102087 2.946227 3.038256 2.330291 14 C 2.883034 2.831717 2.106098 3.569816 3.542236 15 H 3.673937 3.922401 2.572273 4.353183 4.358666 16 H 2.896240 2.680814 2.361872 3.786946 3.212928 6 7 8 9 10 6 H 0.000000 7 H 1.855676 0.000000 8 C 3.321571 3.891744 0.000000 9 H 3.975593 4.843575 1.102068 0.000000 10 C 2.753472 3.395409 1.395212 2.151351 0.000000 11 H 3.123910 4.139250 2.148044 2.441791 1.101917 12 H 4.339932 4.415598 2.152971 2.476104 3.405093 13 H 3.821291 3.305367 2.169272 3.113769 2.758418 14 C 2.402040 2.379011 2.423355 3.400279 1.383976 15 H 2.564786 2.587034 3.407788 4.281697 2.150473 16 H 3.048211 2.317705 2.774353 3.861158 2.176511 11 12 13 14 15 11 H 0.000000 12 H 4.278869 0.000000 13 H 3.844484 1.860456 0.000000 14 C 2.152793 3.916250 2.673016 0.000000 15 H 2.469830 4.998522 3.732462 1.099341 0.000000 16 H 3.119637 3.736655 2.101349 1.103175 1.851791 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 -1.393726 0.817358 0.241947 2 6 0 0.531585 1.381797 -0.508028 3 6 0 -1.511169 -0.558688 0.261929 4 1 0 -1.187387 1.368247 1.170643 5 1 0 -1.884838 1.401463 -0.550335 6 1 0 -1.395824 -1.103769 1.210154 7 1 0 -2.114198 -1.074333 -0.500579 8 6 0 1.320122 0.574756 0.294170 9 1 0 1.954721 1.031591 1.070791 10 6 0 1.179749 -0.813313 0.280818 11 1 0 1.710079 -1.397822 1.049792 12 1 0 0.517760 2.467704 -0.344771 13 1 0 0.210019 1.048906 -1.508215 14 6 0 0.237303 -1.434561 -0.519953 15 1 0 0.036715 -2.507425 -0.388504 16 1 0 -0.030235 -1.038655 -1.514276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3733328 3.8475236 2.4505828 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 142.1385054211 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) = 0.111770638305 A.U. after 14 cycles Convg = 0.7056D-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 0.000601918 -0.001384663 0.000291499 2 6 -0.000153893 0.003215589 -0.002617997 3 6 -0.001073204 0.000686477 -0.000319274 4 1 0.000039405 0.000090424 -0.000120930 5 1 0.000670278 0.000158715 -0.000053948 6 1 0.000054316 0.000224869 -0.000239005 7 1 0.000130864 -0.000269321 0.000314277 8 6 -0.000273980 -0.004585925 0.003640490 9 1 -0.000291867 -0.000024589 0.000135084 10 6 -0.001746612 0.002629286 0.001384431 11 1 0.000137922 0.000430046 0.000185172 12 1 0.000233860 -0.000019299 0.000789699 13 1 -0.000460485 -0.001023440 -0.001257656 14 6 0.002246312 0.000084190 -0.000326391 15 1 -0.000549145 -0.000233454 0.000044467 16 1 0.000434310 0.000021098 -0.001849919 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585925 RMS 0.001301748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003947493 RMS 0.000631106 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 13 18 19 20 23 24 25 26 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 --- -0.10646 0.00129 0.00644 0.00705 0.01132 Eigenvalues --- 0.01291 0.01605 0.01643 0.02317 0.02781 Eigenvalues --- 0.02810 0.03038 0.03240 0.03542 0.04124 Eigenvalues --- 0.04399 0.04795 0.04830 0.05355 0.05640 Eigenvalues --- 0.06590 0.06962 0.08215 0.08633 0.08866 Eigenvalues --- 0.09764 0.10591 0.18236 0.32524 0.32698 Eigenvalues --- 0.37197 0.38605 0.38747 0.39437 0.39712 Eigenvalues --- 0.40661 0.40719 0.41706 0.42440 0.48209 Eigenvalues --- 0.50602 0.61668 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.64566 -0.59329 0.19499 0.15886 0.14729 R12 D14 D16 D24 D23 1 -0.12512 -0.10829 0.10677 -0.09933 -0.09726 RFO step: Lambda0=1.025266581D-05 Lambda=-2.53316101D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01138006 RMS(Int)= 0.00008134 Iteration 2 RMS(Cart)= 0.00008142 RMS(Int)= 0.00003297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04767 -0.00100 0.00000 -0.04506 -0.04507 4.00260 R2 2.61008 0.00093 0.00000 0.00474 0.00470 2.61478 R3 2.07744 0.00005 0.00000 0.00038 0.00038 2.07781 R4 2.07877 -0.00019 0.00000 0.00027 0.00027 2.07904 R5 2.61618 -0.00395 0.00000 -0.00729 -0.00729 2.60889 R6 2.07529 -0.00003 0.00000 0.00133 0.00133 2.07662 R7 2.08264 -0.00161 0.00000 -0.00172 -0.00170 2.08094 R8 2.07831 0.00029 0.00000 -0.00050 -0.00050 2.07781 R9 2.07952 0.00009 0.00000 -0.00065 -0.00065 2.07887 R10 3.97995 0.00060 0.00000 0.02728 0.02726 4.00721 R11 2.08261 -0.00021 0.00000 -0.00043 -0.00043 2.08218 R12 2.63657 0.00259 0.00000 0.00578 0.00577 2.64234 R13 2.08232 0.00009 0.00000 0.00017 0.00017 2.08249 R14 2.61534 -0.00240 0.00000 -0.00558 -0.00560 2.60974 R15 3.97097 0.00003 0.00000 0.00255 0.00261 3.97358 R16 2.07745 -0.00002 0.00000 -0.00088 -0.00088 2.07658 R17 2.08470 -0.00158 0.00000 -0.00671 -0.00670 2.07800 A1 1.92201 0.00011 0.00000 -0.00065 -0.00075 1.92126 A2 1.56582 0.00000 0.00000 0.01665 0.01670 1.58252 A3 1.57999 -0.00039 0.00000 -0.00840 -0.00838 1.57161 A4 2.09784 -0.00001 0.00000 -0.00273 -0.00275 2.09509 A5 2.09609 0.00007 0.00000 -0.00120 -0.00123 2.09486 A6 2.01103 0.00005 0.00000 0.00099 0.00101 2.01204 A7 1.72690 0.00027 0.00000 0.00901 0.00901 1.73591 A8 1.76930 -0.00015 0.00000 0.00156 0.00154 1.77084 A9 1.54669 0.00000 0.00000 0.00639 0.00634 1.55303 A10 2.09145 0.00026 0.00000 0.00539 0.00531 2.09676 A11 2.11295 0.00002 0.00000 0.00200 0.00192 2.11487 A12 2.01520 -0.00034 0.00000 -0.01420 -0.01421 2.00098 A13 2.09131 0.00017 0.00000 0.00284 0.00286 2.09417 A14 2.09834 -0.00021 0.00000 -0.00382 -0.00385 2.09449 A15 1.91597 -0.00043 0.00000 0.00182 0.00172 1.91769 A16 2.00717 0.00011 0.00000 0.00518 0.00515 2.01232 A17 1.59770 0.00015 0.00000 -0.01048 -0.01044 1.58726 A18 1.57362 0.00017 0.00000 -0.00046 -0.00039 1.57323 A19 2.08824 -0.00034 0.00000 0.00026 0.00023 2.08848 A20 2.11427 0.00048 0.00000 0.00178 0.00180 2.11607 A21 2.06813 -0.00014 0.00000 -0.00311 -0.00313 2.06500 A22 2.06307 0.00054 0.00000 0.00314 0.00313 2.06620 A23 2.11839 -0.00036 0.00000 -0.00110 -0.00110 2.11730 A24 2.08679 -0.00016 0.00000 -0.00094 -0.00095 2.08584 A25 1.91352 -0.00008 0.00000 -0.00682 -0.00680 1.90672 A26 1.73539 0.00003 0.00000 -0.00380 -0.00382 1.73157 A27 1.78236 -0.00023 0.00000 -0.00523 -0.00520 1.77716 A28 1.55483 -0.00010 0.00000 -0.00615 -0.00619 1.54863 A29 2.08649 0.00037 0.00000 0.00711 0.00708 2.09357 A30 2.12417 -0.00041 0.00000 -0.00664 -0.00669 2.11748 A31 1.99737 0.00014 0.00000 0.00542 0.00540 2.00278 A32 1.90307 0.00037 0.00000 0.00728 0.00727 1.91035 D1 -0.87548 0.00001 0.00000 -0.01369 -0.01373 -0.88921 D2 -3.02304 -0.00031 0.00000 -0.02303 -0.02305 -3.04610 D3 1.24063 0.00004 0.00000 -0.00997 -0.00998 1.23065 D4 1.25849 0.00002 0.00000 -0.00964 -0.00963 1.24885 D5 -0.88908 -0.00030 0.00000 -0.01899 -0.01896 -0.90804 D6 -2.90859 0.00006 0.00000 -0.00592 -0.00589 -2.91448 D7 -3.01369 0.00007 0.00000 -0.00852 -0.00855 -3.02224 D8 1.12193 -0.00025 0.00000 -0.01786 -0.01788 1.10405 D9 -0.89758 0.00011 0.00000 -0.00480 -0.00481 -0.90239 D10 1.77742 0.00002 0.00000 0.00755 0.00755 1.78496 D11 -1.82019 0.00022 0.00000 0.01931 0.01934 -1.80085 D12 -0.03479 0.00004 0.00000 0.01807 0.01809 -0.01669 D13 -0.00199 -0.00005 0.00000 -0.01163 -0.01162 -0.01361 D14 2.68359 0.00014 0.00000 0.00013 0.00017 2.68375 D15 -1.81419 -0.00003 0.00000 -0.00110 -0.00108 -1.81527 D16 -2.70938 -0.00036 0.00000 -0.00411 -0.00414 -2.71352 D17 -0.02380 -0.00017 0.00000 0.00765 0.00765 -0.01615 D18 1.76160 -0.00034 0.00000 0.00641 0.00640 1.76801 D19 -1.93172 0.00015 0.00000 0.01234 0.01233 -1.91939 D20 1.03776 0.00013 0.00000 0.00473 0.00472 1.04248 D21 -0.03480 0.00024 0.00000 0.02210 0.02215 -0.01265 D22 2.93468 0.00022 0.00000 0.01448 0.01454 2.94922 D23 2.71430 -0.00002 0.00000 -0.00115 -0.00115 2.71315 D24 -0.59940 -0.00004 0.00000 -0.00877 -0.00876 -0.60816 D25 -1.18369 -0.00043 0.00000 -0.01659 -0.01660 -1.20029 D26 0.55492 -0.00011 0.00000 -0.00202 -0.00201 0.55290 D27 -2.96300 -0.00024 0.00000 -0.02031 -0.02019 -2.98318 D28 0.93373 -0.00016 0.00000 -0.01796 -0.01793 0.91580 D29 3.08327 0.00017 0.00000 -0.01347 -0.01344 3.06983 D30 -1.19587 0.00027 0.00000 -0.00974 -0.00970 -1.20557 D31 -1.20557 -0.00031 0.00000 -0.01690 -0.01688 -1.22245 D32 0.94397 0.00002 0.00000 -0.01240 -0.01240 0.93158 D33 2.94801 0.00013 0.00000 -0.00867 -0.00865 2.93936 D34 3.07020 -0.00042 0.00000 -0.02190 -0.02189 3.04831 D35 -1.06345 -0.00009 0.00000 -0.01740 -0.01740 -1.08085 D36 0.94059 0.00001 0.00000 -0.01368 -0.01366 0.92693 D37 -2.97079 -0.00002 0.00000 0.00254 0.00254 -2.96825 D38 -0.01483 0.00008 0.00000 0.00922 0.00923 -0.00559 D39 0.00063 -0.00005 0.00000 -0.00467 -0.00466 -0.00403 D40 2.95659 0.00004 0.00000 0.00201 0.00204 2.95862 D41 -1.04999 0.00001 0.00000 0.00982 0.00981 -1.04018 D42 -2.96647 0.00013 0.00000 0.01597 0.01598 -2.95049 D43 0.60448 -0.00018 0.00000 -0.00139 -0.00140 0.60309 D44 1.90350 0.00018 0.00000 0.01701 0.01700 1.92050 D45 -0.01299 0.00030 0.00000 0.02316 0.02318 0.01019 D46 -2.72521 -0.00001 0.00000 0.00580 0.00580 -2.71942 D47 -0.02835 0.00021 0.00000 0.01146 0.01148 -0.01687 D48 1.23205 -0.00007 0.00000 -0.01710 -0.01709 1.21496 D49 -0.52254 -0.00001 0.00000 -0.00812 -0.00814 -0.53067 D50 3.02818 -0.00036 0.00000 -0.02524 -0.02525 3.00293 Item Value Threshold Converged? Maximum Force 0.003947 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.033089 0.001800 NO RMS Displacement 0.011389 0.001200 NO Predicted change in Energy=-1.231484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523948 -2.824209 0.004359 2 6 0 1.581188 -3.038606 0.097712 3 6 0 -0.864242 -1.483265 -0.020975 4 1 0 -0.556367 -3.417882 -0.920559 5 1 0 -0.624841 -3.400285 0.936214 6 1 0 -1.154902 -1.007868 -0.968859 7 1 0 -1.250245 -0.996404 0.886859 8 6 0 1.939784 -2.216327 -0.951681 9 1 0 2.350548 -2.657234 -1.874137 10 6 0 1.600094 -0.859972 -0.959030 11 1 0 1.760093 -0.284854 -1.885344 12 1 0 1.693899 -4.128055 0.008372 13 1 0 1.553862 -2.663067 1.132524 14 6 0 0.887752 -0.292854 0.079307 15 1 0 0.477411 0.721054 -0.026256 16 1 0 1.026312 -0.627648 1.117526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118083 0.000000 3 C 1.383681 2.900569 0.000000 4 H 1.099532 2.397888 2.155639 0.000000 5 H 1.100180 2.387563 2.156036 1.858118 0.000000 6 H 2.155076 3.570387 1.099531 2.483696 3.103857 7 H 2.155733 3.579155 1.100089 3.100287 2.484393 8 C 2.711735 1.380565 3.044036 2.770464 3.397529 9 H 3.437929 2.150709 3.891952 3.152468 4.159704 10 C 3.049246 2.421468 2.709500 3.345850 3.872399 11 H 3.903350 3.398186 3.434995 4.014058 4.832702 12 H 2.572718 1.098902 3.679655 2.535934 2.601364 13 H 2.369813 1.101187 2.927408 3.039401 2.308414 14 C 2.899357 2.832021 2.120523 3.584831 3.560668 15 H 3.684094 3.920298 2.580520 4.358815 4.373413 16 H 2.909866 2.675934 2.366951 3.800535 3.232134 6 7 8 9 10 6 H 0.000000 7 H 1.858201 0.000000 8 C 3.322311 3.878753 0.000000 9 H 3.978457 4.831890 1.101840 0.000000 10 C 2.758981 3.398581 1.398265 2.151919 0.000000 11 H 3.140046 4.153739 2.152813 2.444780 1.102006 12 H 4.336614 4.387136 2.153338 2.477568 3.409551 13 H 3.806954 3.271258 2.166200 3.110426 2.761863 14 C 2.404648 2.391266 2.422696 3.397942 1.381013 15 H 2.557756 2.601584 3.409275 4.282072 2.151773 16 H 3.042246 2.317735 2.764046 3.850048 2.166861 11 12 13 14 15 11 H 0.000000 12 H 4.284943 0.000000 13 H 3.847850 1.851896 0.000000 14 C 2.149626 3.919652 2.677849 0.000000 15 H 2.472515 4.999490 3.735477 1.098878 0.000000 16 H 3.110172 3.732123 2.102727 1.099629 1.851628 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 -1.464570 0.677054 0.245051 2 6 0 0.370186 1.420421 -0.508178 3 6 0 -1.447086 -0.706454 0.258128 4 1 0 -1.322986 1.238178 1.179965 5 1 0 -2.008059 1.213299 -0.547073 6 1 0 -1.278733 -1.245027 1.201826 7 1 0 -1.989380 -1.270816 -0.514923 8 6 0 1.246604 0.711033 0.288451 9 1 0 1.827313 1.237177 1.063047 10 6 0 1.262231 -0.687134 0.283007 11 1 0 1.857452 -1.207387 1.050775 12 1 0 0.243948 2.502226 -0.362067 13 1 0 0.085216 1.055618 -1.507339 14 6 0 0.397747 -1.411460 -0.513997 15 1 0 0.300760 -2.496930 -0.372995 16 1 0 0.093801 -1.047092 -1.505984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3717533 3.8616799 2.4526707 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 142.1948924287 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) = 0.111670200042 A.U. after 13 cycles Convg = 0.4822D-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 -0.000414693 0.001145050 0.000013379 2 6 0.000139248 -0.000426244 0.001328017 3 6 0.000018385 -0.001340148 0.000006678 4 1 0.000014524 0.000057124 -0.000093749 5 1 -0.000377668 0.000041649 0.000000752 6 1 -0.000113619 -0.000024471 -0.000002309 7 1 0.000194948 0.000071172 0.000061770 8 6 0.000163408 0.001216855 -0.000926298 9 1 0.000033806 -0.000005336 -0.000059171 10 6 0.000346402 -0.000577975 -0.000681257 11 1 0.000084173 -0.000169536 -0.000066925 12 1 0.000133059 -0.000000207 -0.000132626 13 1 -0.000181032 0.000013570 -0.000158057 14 6 -0.000051560 0.000243146 -0.000030574 15 1 -0.000129478 0.000013833 0.000024136 16 1 0.000140097 -0.000258481 0.000716234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340148 RMS 0.000446349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001145915 RMS 0.000227635 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 13 18 19 20 23 24 25 26 28 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 --- -0.10583 -0.00085 0.00699 0.00774 0.01097 Eigenvalues --- 0.01196 0.01636 0.01726 0.02336 0.02795 Eigenvalues --- 0.02813 0.03089 0.03286 0.03526 0.04152 Eigenvalues --- 0.04402 0.04797 0.04824 0.05390 0.05647 Eigenvalues --- 0.06618 0.06981 0.08206 0.08630 0.08877 Eigenvalues --- 0.09721 0.10741 0.18238 0.32521 0.32831 Eigenvalues --- 0.37396 0.38606 0.38747 0.39489 0.39724 Eigenvalues --- 0.40661 0.40815 0.41973 0.42450 0.48478 Eigenvalues --- 0.50947 0.61656 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.65140 -0.58749 0.19486 0.15990 0.14754 R12 D14 D16 D24 D23 1 -0.12580 -0.10847 0.10570 -0.09896 -0.09828 RFO step: Lambda0=5.805228213D-07 Lambda=-8.91467800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07561609 RMS(Int)= 0.00330078 Iteration 2 RMS(Cart)= 0.00391681 RMS(Int)= 0.00116210 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00116210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00260 0.00056 0.00000 -0.04682 -0.04706 3.95554 R2 2.61478 -0.00115 0.00000 -0.01382 -0.01404 2.60074 R3 2.07781 0.00005 0.00000 0.00313 0.00313 2.08095 R4 2.07904 0.00001 0.00000 0.00290 0.00290 2.08194 R5 2.60889 0.00113 0.00000 0.01929 0.01979 2.62868 R6 2.07662 0.00002 0.00000 0.00113 0.00113 2.07775 R7 2.08094 -0.00017 0.00000 0.00223 0.00198 2.08292 R8 2.07781 0.00002 0.00000 -0.00040 -0.00040 2.07741 R9 2.07887 0.00001 0.00000 -0.00092 -0.00092 2.07795 R10 4.00721 0.00020 0.00000 0.06852 0.06858 4.07579 R11 2.08218 0.00006 0.00000 0.00018 0.00018 2.08235 R12 2.64234 -0.00072 0.00000 -0.01235 -0.01149 2.63085 R13 2.08249 -0.00002 0.00000 0.00061 0.00061 2.08309 R14 2.60974 0.00074 0.00000 0.00866 0.00906 2.61879 R15 3.97358 -0.00024 0.00000 0.03021 0.02959 4.00316 R16 2.07658 0.00006 0.00000 -0.00098 -0.00098 2.07560 R17 2.07800 0.00065 0.00000 0.01110 0.01094 2.08894 A1 1.92126 0.00000 0.00000 -0.01455 -0.02016 1.90110 A2 1.58252 0.00006 0.00000 0.06241 0.06475 1.64727 A3 1.57161 0.00012 0.00000 -0.00086 0.00143 1.57304 A4 2.09509 -0.00005 0.00000 -0.01105 -0.01111 2.08398 A5 2.09486 -0.00009 0.00000 -0.00595 -0.00545 2.08941 A6 2.01204 0.00007 0.00000 -0.00201 -0.00301 2.00904 A7 1.73591 -0.00009 0.00000 -0.00794 -0.00980 1.72612 A8 1.77084 0.00014 0.00000 0.01787 0.01952 1.79035 A9 1.55303 -0.00002 0.00000 0.03550 0.03504 1.58807 A10 2.09676 -0.00014 0.00000 -0.01627 -0.01606 2.08071 A11 2.11487 0.00015 0.00000 -0.00218 -0.00209 2.11278 A12 2.00098 -0.00001 0.00000 0.00160 0.00054 2.00152 A13 2.09417 0.00001 0.00000 0.00885 0.00890 2.10307 A14 2.09449 -0.00003 0.00000 -0.00135 -0.00077 2.09372 A15 1.91769 0.00018 0.00000 0.01971 0.01414 1.93183 A16 2.01232 0.00001 0.00000 0.00166 0.00128 2.01360 A17 1.58726 -0.00010 0.00000 -0.04848 -0.04598 1.54128 A18 1.57323 -0.00009 0.00000 0.00551 0.00763 1.58086 A19 2.08848 0.00005 0.00000 -0.00185 -0.00160 2.08688 A20 2.11607 -0.00007 0.00000 -0.00269 -0.00323 2.11284 A21 2.06500 0.00001 0.00000 0.00245 0.00256 2.06756 A22 2.06620 -0.00014 0.00000 -0.00733 -0.00719 2.05901 A23 2.11730 -0.00014 0.00000 0.00424 0.00362 2.12092 A24 2.08584 0.00028 0.00000 0.00623 0.00645 2.09229 A25 1.90672 0.00005 0.00000 0.00955 0.00940 1.91612 A26 1.73157 0.00004 0.00000 0.00743 0.00523 1.73679 A27 1.77716 -0.00003 0.00000 -0.01159 -0.01001 1.76715 A28 1.54863 -0.00007 0.00000 -0.02050 -0.02014 1.52849 A29 2.09357 -0.00005 0.00000 -0.00058 -0.00021 2.09336 A30 2.11748 0.00013 0.00000 0.00737 0.00734 2.12482 A31 2.00278 -0.00005 0.00000 0.00272 0.00219 2.00497 A32 1.91035 -0.00012 0.00000 -0.02417 -0.02426 1.88608 D1 -0.88921 -0.00009 0.00000 -0.14746 -0.14678 -1.03599 D2 -3.04610 0.00005 0.00000 -0.13315 -0.13248 3.10461 D3 1.23065 0.00005 0.00000 -0.14377 -0.14324 1.08741 D4 1.24885 -0.00011 0.00000 -0.13561 -0.13551 1.11335 D5 -0.90804 0.00002 0.00000 -0.12130 -0.12121 -1.02924 D6 -2.91448 0.00003 0.00000 -0.13192 -0.13196 -3.04644 D7 -3.02224 -0.00004 0.00000 -0.13723 -0.13699 3.12395 D8 1.10405 0.00009 0.00000 -0.12293 -0.12269 0.98136 D9 -0.90239 0.00010 0.00000 -0.13354 -0.13345 -1.03584 D10 1.78496 0.00009 0.00000 0.12991 0.12888 1.91385 D11 -1.80085 0.00009 0.00000 0.15375 0.15410 -1.64676 D12 -0.01669 0.00008 0.00000 0.17320 0.17288 0.15619 D13 -0.01361 0.00003 0.00000 0.06661 0.06669 0.05308 D14 2.68375 0.00003 0.00000 0.09046 0.09190 2.77566 D15 -1.81527 0.00003 0.00000 0.10991 0.11069 -1.70458 D16 -2.71352 0.00020 0.00000 0.11609 0.11472 -2.59880 D17 -0.01615 0.00020 0.00000 0.13994 0.13993 0.12378 D18 1.76801 0.00020 0.00000 0.15939 0.15872 1.92672 D19 -1.91939 -0.00004 0.00000 0.03948 0.03840 -1.88099 D20 1.04248 -0.00007 0.00000 0.02608 0.02446 1.06694 D21 -0.01265 0.00002 0.00000 0.04971 0.04953 0.03688 D22 2.94922 -0.00001 0.00000 0.03631 0.03559 2.98481 D23 2.71315 0.00000 0.00000 0.00268 0.00331 2.71646 D24 -0.60816 -0.00003 0.00000 -0.01072 -0.01064 -0.61880 D25 -1.20029 0.00008 0.00000 -0.03404 -0.03157 -1.23186 D26 0.55290 -0.00002 0.00000 -0.02183 -0.02178 0.53112 D27 -2.98318 -0.00006 0.00000 -0.07041 -0.06974 -3.05292 D28 0.91580 0.00010 0.00000 -0.14929 -0.14990 0.76590 D29 3.06983 0.00004 0.00000 -0.15111 -0.15160 2.91822 D30 -1.20557 -0.00003 0.00000 -0.15371 -0.15419 -1.35977 D31 -1.22245 0.00008 0.00000 -0.14259 -0.14288 -1.36533 D32 0.93158 0.00003 0.00000 -0.14441 -0.14458 0.78699 D33 2.93936 -0.00004 0.00000 -0.14701 -0.14717 2.79219 D34 3.04831 0.00007 0.00000 -0.14385 -0.14396 2.90435 D35 -1.08085 0.00002 0.00000 -0.14568 -0.14566 -1.22651 D36 0.92693 -0.00005 0.00000 -0.14827 -0.14825 0.77869 D37 -2.96825 0.00000 0.00000 0.01114 0.01168 -2.95657 D38 -0.00559 0.00003 0.00000 0.03184 0.03175 0.02615 D39 -0.00403 -0.00002 0.00000 -0.00251 -0.00252 -0.00655 D40 2.95862 0.00001 0.00000 0.01819 0.01755 2.97617 D41 -1.04018 0.00001 0.00000 0.02913 0.03031 -1.00987 D42 -2.95049 0.00004 0.00000 0.03845 0.03905 -2.91144 D43 0.60309 -0.00002 0.00000 0.01090 0.01109 0.61418 D44 1.92050 -0.00001 0.00000 0.04870 0.04938 1.96988 D45 0.01019 0.00002 0.00000 0.05801 0.05812 0.06831 D46 -2.71942 -0.00004 0.00000 0.03047 0.03016 -2.68925 D47 -0.01687 0.00005 0.00000 0.04697 0.04659 0.02972 D48 1.21496 -0.00007 0.00000 -0.04041 -0.04292 1.17204 D49 -0.53067 -0.00009 0.00000 -0.03717 -0.03718 -0.56785 D50 3.00293 -0.00014 0.00000 -0.06258 -0.06321 2.93972 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.248205 0.001800 NO RMS Displacement 0.075604 0.001200 NO Predicted change in Energy=-3.904013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520368 -2.836745 -0.058641 2 6 0 1.555261 -3.020228 0.140122 3 6 0 -0.862766 -1.507663 0.043184 4 1 0 -0.554588 -3.329998 -1.042586 5 1 0 -0.664675 -3.505552 0.804869 6 1 0 -1.215788 -0.953394 -0.838100 7 1 0 -1.167611 -1.091961 1.014465 8 6 0 1.945301 -2.223818 -0.931598 9 1 0 2.366396 -2.695038 -1.834310 10 6 0 1.607947 -0.874127 -0.983594 11 1 0 1.783825 -0.333223 -1.927847 12 1 0 1.706049 -4.107858 0.083330 13 1 0 1.512283 -2.614409 1.164030 14 6 0 0.899685 -0.264442 0.039689 15 1 0 0.460025 0.730155 -0.114805 16 1 0 1.045422 -0.549172 1.097821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.093182 0.000000 3 C 1.376250 2.853788 0.000000 4 H 1.101189 2.438487 2.143542 0.000000 5 H 1.101715 2.367604 2.147315 1.859040 0.000000 6 H 2.153643 3.592692 1.099317 2.475328 3.084895 7 H 2.148197 3.449163 1.099603 3.100978 2.474327 8 C 2.686496 1.391037 3.057502 2.735946 3.386759 9 H 3.392121 2.159183 3.919480 3.092273 4.099950 10 C 3.039265 2.423069 2.749556 3.272818 3.909962 11 H 3.882120 3.398342 3.502672 3.902886 4.850418 12 H 2.567648 1.099500 3.655329 2.642581 2.550241 13 H 2.382441 1.102236 2.849919 3.106957 2.379554 14 C 2.939891 2.834471 2.156813 3.561441 3.679336 15 H 3.699608 3.915342 2.604336 4.286614 4.477942 16 H 3.003680 2.698748 2.381626 3.856730 3.427891 6 7 8 9 10 6 H 0.000000 7 H 1.858364 0.000000 8 C 3.408108 3.841677 0.000000 9 H 4.105825 4.813998 1.101933 0.000000 10 C 2.828591 3.426866 1.392184 2.148180 0.000000 11 H 3.251128 4.236019 2.143113 2.434400 1.102326 12 H 4.397363 4.268556 2.153353 2.471732 3.406606 13 H 3.769597 3.085782 2.175253 3.118662 2.765868 14 C 2.391734 2.430779 2.424019 3.401604 1.385807 15 H 2.483111 2.691572 3.405752 4.280524 2.155513 16 H 3.004039 2.280150 2.780784 3.866148 2.180440 11 12 13 14 15 11 H 0.000000 12 H 4.277703 0.000000 13 H 3.851915 1.853604 0.000000 14 C 2.158155 3.927337 2.676147 0.000000 15 H 2.484016 4.999820 3.732127 1.098359 0.000000 16 H 3.121944 3.758971 2.118383 1.105419 1.857371 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 -1.522575 0.488838 0.303408 2 6 0 0.145646 1.426048 -0.545170 3 6 0 -1.367979 -0.874947 0.202137 4 1 0 -1.402546 0.975198 1.284053 5 1 0 -2.182132 1.017621 -0.403097 6 1 0 -1.176111 -1.482709 1.097855 7 1 0 -1.806486 -1.415627 -0.649041 8 6 0 1.135057 0.879783 0.265784 9 1 0 1.631181 1.512413 1.019374 10 6 0 1.353173 -0.494626 0.305803 11 1 0 2.020456 -0.889646 1.089267 12 1 0 -0.102114 2.492577 -0.445013 13 1 0 -0.086785 0.990137 -1.530503 14 6 0 0.617921 -1.368035 -0.479704 15 1 0 0.651757 -2.447277 -0.278499 16 1 0 0.285326 -1.095053 -1.497945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3807182 3.8338728 2.4495614 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 142.0906644935 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) = 0.112405108255 A.U. after 14 cycles Convg = 0.7409D-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 0.001733890 -0.007994098 0.000316678 2 6 0.002981897 0.003592012 -0.006106486 3 6 -0.000324902 0.010036109 0.000066064 4 1 0.001116883 -0.000540309 0.000739274 5 1 0.001366909 -0.000170518 -0.000111954 6 1 0.000386418 0.000096475 -0.000163257 7 1 -0.000554486 0.000367080 -0.000067469 8 6 -0.002094599 -0.007458704 0.006185072 9 1 0.000345408 -0.000202631 0.000613608 10 6 -0.002596968 0.005980767 0.004126186 11 1 -0.001143585 0.000664258 0.000277828 12 1 -0.001298455 0.000057585 0.000098262 13 1 -0.000846606 -0.000126088 -0.001300709 14 6 0.000345587 -0.004789328 -0.000950722 15 1 0.000746169 0.000197368 0.000354629 16 1 -0.000163560 0.000290022 -0.004077005 ------------------------------------------------------------------- Cartesian Forces: Max 0.010036109 RMS 0.003018253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008240105 RMS 0.001529453 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 21 22 26 27 28 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 --- -0.10636 0.00164 0.00680 0.00775 0.01145 Eigenvalues --- 0.01271 0.01648 0.01724 0.02328 0.02800 Eigenvalues --- 0.02812 0.03092 0.03267 0.03529 0.04155 Eigenvalues --- 0.04438 0.04806 0.04831 0.05415 0.05646 Eigenvalues --- 0.06696 0.07126 0.08132 0.08626 0.08898 Eigenvalues --- 0.09534 0.10816 0.18228 0.32582 0.32776 Eigenvalues --- 0.37535 0.38607 0.38752 0.39570 0.39729 Eigenvalues --- 0.40666 0.40918 0.42380 0.42564 0.48682 Eigenvalues --- 0.52012 0.61639 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.62695 0.60030 -0.19160 -0.16411 -0.14667 R12 D14 D16 D24 D26 1 0.12714 0.11374 -0.11105 0.10365 -0.09972 RFO step: Lambda0=1.389963240D-05 Lambda=-1.18183973D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04100189 RMS(Int)= 0.00097256 Iteration 2 RMS(Cart)= 0.00113626 RMS(Int)= 0.00035978 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00035978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95554 -0.00245 0.00000 0.03653 0.03642 3.99196 R2 2.60074 0.00824 0.00000 0.01325 0.01316 2.61390 R3 2.08095 -0.00045 0.00000 -0.00269 -0.00269 2.07825 R4 2.08194 -0.00016 0.00000 -0.00246 -0.00246 2.07948 R5 2.62868 -0.00741 0.00000 -0.01725 -0.01706 2.61162 R6 2.07775 -0.00024 0.00000 -0.00097 -0.00097 2.07679 R7 2.08292 -0.00121 0.00000 -0.00315 -0.00325 2.07967 R8 2.07741 0.00006 0.00000 0.00027 0.00027 2.07768 R9 2.07795 0.00023 0.00000 0.00091 0.00091 2.07886 R10 4.07579 -0.00258 0.00000 -0.05629 -0.05625 4.01954 R11 2.08235 -0.00028 0.00000 -0.00026 -0.00026 2.08210 R12 2.63085 0.00477 0.00000 0.00994 0.01024 2.64109 R13 2.08309 -0.00009 0.00000 -0.00070 -0.00070 2.08239 R14 2.61879 -0.00584 0.00000 -0.00855 -0.00842 2.61038 R15 4.00316 0.00025 0.00000 -0.03016 -0.03038 3.97279 R16 2.07560 -0.00017 0.00000 0.00117 0.00117 2.07677 R17 2.08894 -0.00384 0.00000 -0.00933 -0.00938 2.07956 A1 1.90110 -0.00026 0.00000 0.01489 0.01319 1.91430 A2 1.64727 -0.00083 0.00000 -0.04646 -0.04571 1.60156 A3 1.57304 -0.00027 0.00000 -0.00561 -0.00493 1.56811 A4 2.08398 0.00056 0.00000 0.00878 0.00872 2.09270 A5 2.08941 0.00049 0.00000 0.00528 0.00540 2.09481 A6 2.00904 -0.00046 0.00000 0.00260 0.00199 2.01103 A7 1.72612 0.00057 0.00000 0.00367 0.00316 1.72928 A8 1.79035 -0.00099 0.00000 -0.01476 -0.01426 1.77609 A9 1.58807 -0.00044 0.00000 -0.02965 -0.02981 1.55826 A10 2.08071 0.00069 0.00000 0.01395 0.01392 2.09463 A11 2.11278 -0.00056 0.00000 0.00257 0.00247 2.11525 A12 2.00152 0.00019 0.00000 0.00064 -0.00001 2.00151 A13 2.10307 0.00012 0.00000 -0.00519 -0.00528 2.09779 A14 2.09372 0.00022 0.00000 -0.00158 -0.00136 2.09236 A15 1.93183 -0.00148 0.00000 -0.00766 -0.00928 1.92255 A16 2.01360 -0.00019 0.00000 -0.00025 -0.00042 2.01318 A17 1.54128 0.00064 0.00000 0.02821 0.02894 1.57022 A18 1.58086 0.00049 0.00000 -0.00198 -0.00137 1.57949 A19 2.08688 -0.00065 0.00000 0.00113 0.00115 2.08803 A20 2.11284 0.00040 0.00000 0.00163 0.00154 2.11438 A21 2.06756 0.00031 0.00000 -0.00079 -0.00082 2.06674 A22 2.05901 0.00101 0.00000 0.00635 0.00635 2.06536 A23 2.12092 0.00040 0.00000 -0.00342 -0.00357 2.11735 A24 2.09229 -0.00142 0.00000 -0.00499 -0.00497 2.08733 A25 1.91612 0.00008 0.00000 -0.00054 -0.00046 1.91566 A26 1.73679 0.00065 0.00000 0.00341 0.00277 1.73956 A27 1.76715 -0.00038 0.00000 0.00429 0.00472 1.77187 A28 1.52849 0.00019 0.00000 0.01542 0.01562 1.54411 A29 2.09336 0.00011 0.00000 -0.00049 -0.00042 2.09294 A30 2.12482 -0.00053 0.00000 -0.00575 -0.00584 2.11898 A31 2.00497 0.00023 0.00000 -0.00229 -0.00254 2.00243 A32 1.88608 0.00045 0.00000 0.01390 0.01406 1.90014 D1 -1.03599 0.00061 0.00000 0.07824 0.07842 -0.95757 D2 3.10461 -0.00001 0.00000 0.06674 0.06702 -3.11156 D3 1.08741 0.00003 0.00000 0.07552 0.07567 1.16308 D4 1.11335 0.00077 0.00000 0.07127 0.07118 1.18453 D5 -1.02924 0.00014 0.00000 0.05977 0.05978 -0.96947 D6 -3.04644 0.00018 0.00000 0.06855 0.06843 -2.97801 D7 3.12395 0.00025 0.00000 0.07161 0.07174 -3.08749 D8 0.98136 -0.00037 0.00000 0.06012 0.06034 1.04170 D9 -1.03584 -0.00033 0.00000 0.06890 0.06899 -0.96684 D10 1.91385 -0.00064 0.00000 -0.06479 -0.06512 1.84873 D11 -1.64676 -0.00025 0.00000 -0.08412 -0.08404 -1.73080 D12 0.15619 -0.00052 0.00000 -0.09268 -0.09276 0.06343 D13 0.05308 0.00029 0.00000 -0.02103 -0.02100 0.03208 D14 2.77566 0.00068 0.00000 -0.04036 -0.03992 2.73573 D15 -1.70458 0.00041 0.00000 -0.04892 -0.04864 -1.75322 D16 -2.59880 -0.00092 0.00000 -0.05959 -0.06001 -2.65881 D17 0.12378 -0.00053 0.00000 -0.07892 -0.07894 0.04484 D18 1.92672 -0.00080 0.00000 -0.08748 -0.08765 1.83907 D19 -1.88099 -0.00004 0.00000 -0.02845 -0.02878 -1.90977 D20 1.06694 0.00033 0.00000 -0.01670 -0.01718 1.04975 D21 0.03688 -0.00061 0.00000 -0.03868 -0.03878 -0.00190 D22 2.98481 -0.00023 0.00000 -0.02693 -0.02718 2.95763 D23 2.71646 0.00025 0.00000 0.00393 0.00414 2.72059 D24 -0.61880 0.00062 0.00000 0.01568 0.01574 -0.60306 D25 -1.23186 -0.00086 0.00000 0.01122 0.01197 -1.21989 D26 0.53112 -0.00053 0.00000 -0.00241 -0.00237 0.52875 D27 -3.05292 0.00043 0.00000 0.04169 0.04185 -3.01107 D28 0.76590 -0.00007 0.00000 0.08270 0.08247 0.84837 D29 2.91822 0.00015 0.00000 0.08478 0.08458 3.00280 D30 -1.35977 0.00040 0.00000 0.08571 0.08546 -1.27430 D31 -1.36533 -0.00018 0.00000 0.07784 0.07776 -1.28757 D32 0.78699 0.00004 0.00000 0.07992 0.07987 0.86686 D33 2.79219 0.00030 0.00000 0.08086 0.08075 2.87294 D34 2.90435 0.00003 0.00000 0.07812 0.07807 2.98242 D35 -1.22651 0.00024 0.00000 0.08020 0.08018 -1.14633 D36 0.77869 0.00050 0.00000 0.08114 0.08107 0.85975 D37 -2.95657 0.00006 0.00000 -0.00105 -0.00092 -2.95750 D38 0.02615 -0.00006 0.00000 -0.01631 -0.01639 0.00977 D39 -0.00655 0.00033 0.00000 0.01077 0.01075 0.00419 D40 2.97617 0.00021 0.00000 -0.00449 -0.00471 2.97146 D41 -1.00987 -0.00057 0.00000 -0.02318 -0.02290 -1.03277 D42 -2.91144 -0.00059 0.00000 -0.03047 -0.03033 -2.94177 D43 0.61418 -0.00004 0.00000 -0.00379 -0.00376 0.61042 D44 1.96988 -0.00047 0.00000 -0.03771 -0.03754 1.93234 D45 0.06831 -0.00049 0.00000 -0.04500 -0.04497 0.02334 D46 -2.68925 0.00006 0.00000 -0.01832 -0.01841 -2.70766 D47 0.02972 0.00034 0.00000 -0.00845 -0.00861 0.02112 D48 1.17204 0.00108 0.00000 0.02406 0.02330 1.19534 D49 -0.56785 0.00023 0.00000 0.01083 0.01082 -0.55703 D50 2.93972 0.00076 0.00000 0.03584 0.03562 2.97534 Item Value Threshold Converged? Maximum Force 0.008240 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.133670 0.001800 NO RMS Displacement 0.040978 0.001200 NO Predicted change in Energy=-6.837521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522894 -2.827563 -0.025126 2 6 0 1.574946 -3.031234 0.116485 3 6 0 -0.864192 -1.487549 0.008996 4 1 0 -0.545747 -3.375051 -0.978656 5 1 0 -0.641034 -3.448938 0.875342 6 1 0 -1.187274 -0.975674 -0.908835 7 1 0 -1.213621 -1.034701 0.948682 8 6 0 1.944498 -2.222633 -0.941603 9 1 0 2.365191 -2.676548 -1.853161 10 6 0 1.600768 -0.868271 -0.970780 11 1 0 1.760384 -0.308177 -1.906261 12 1 0 1.699563 -4.120814 0.045349 13 1 0 1.529661 -2.640050 1.144133 14 6 0 0.889939 -0.285589 0.060404 15 1 0 0.469345 0.721993 -0.064638 16 1 0 1.036867 -0.596676 1.105700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.112456 0.000000 3 C 1.383216 2.888583 0.000000 4 H 1.099765 2.411406 2.153956 0.000000 5 H 1.100412 2.379267 2.155783 1.857914 0.000000 6 H 2.156811 3.592557 1.099459 2.484641 3.098177 7 H 2.154011 3.529137 1.100083 3.104501 2.482293 8 C 2.700721 1.382010 3.054951 2.744222 3.389703 9 H 3.421338 2.151696 3.912833 3.118690 4.132639 10 C 3.040235 2.420996 2.723875 3.300232 3.885060 11 H 3.885786 3.397194 3.456519 3.947709 4.834098 12 H 2.572311 1.098988 3.675357 2.578015 2.572684 13 H 2.369665 1.100516 2.889174 3.058394 2.332052 14 C 2.909475 2.830361 2.127046 3.561686 3.607601 15 H 3.685845 3.916870 2.581825 4.318751 4.417372 16 H 2.947623 2.682377 2.368637 3.816879 3.317200 6 7 8 9 10 6 H 0.000000 7 H 1.858642 0.000000 8 C 3.371049 3.867567 0.000000 9 H 4.050275 4.832586 1.101798 0.000000 10 C 2.790797 3.410692 1.397605 2.152395 0.000000 11 H 3.182624 4.186078 2.151652 2.444952 1.101956 12 H 4.374494 4.338980 2.153406 2.476551 3.409006 13 H 3.790324 3.184485 2.167169 3.111786 2.759912 14 C 2.393837 2.403159 2.422447 3.399232 1.381352 15 H 2.517763 2.635369 3.408221 4.282888 2.151778 16 H 3.024697 2.298090 2.767486 3.852943 2.168759 11 12 13 14 15 11 H 0.000000 12 H 4.283536 0.000000 13 H 3.846527 1.851717 0.000000 14 C 2.150803 3.919779 2.669682 0.000000 15 H 2.473784 4.997831 3.726759 1.098980 0.000000 16 H 3.111048 3.739393 2.102309 1.100458 1.852204 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 -1.463298 0.660042 0.273731 2 6 0 0.340878 1.415931 -0.523798 3 6 0 -1.448733 -0.722416 0.230311 4 1 0 -1.298823 1.180358 1.228563 5 1 0 -2.030570 1.228598 -0.478500 6 1 0 -1.303282 -1.303115 1.152505 7 1 0 -1.969956 -1.250809 -0.581668 8 6 0 1.236414 0.733763 0.277835 9 1 0 1.812508 1.282224 1.040242 10 6 0 1.273767 -0.663256 0.293467 11 1 0 1.875149 -1.161735 1.070747 12 1 0 0.205003 2.499195 -0.397887 13 1 0 0.050375 1.028188 -1.511926 14 6 0 0.426290 -1.413031 -0.498843 15 1 0 0.339447 -2.496448 -0.336295 16 1 0 0.128250 -1.072654 -1.501999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750277 3.8570909 2.4524724 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 142.1848494050 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) = 0.111721585418 A.U. after 15 cycles Convg = 0.2170D-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 -0.000391692 0.000420400 0.000221767 2 6 0.000311771 -0.000171811 -0.000151178 3 6 0.000367940 -0.000272503 -0.000173250 4 1 -0.000068137 -0.000071412 0.000072930 5 1 0.000203067 0.000118161 0.000094689 6 1 0.000155721 -0.000117810 -0.000081798 7 1 -0.000255348 0.000038003 -0.000139331 8 6 -0.000119871 0.000262280 -0.000068634 9 1 0.000054537 0.000043130 0.000002315 10 6 0.000147651 -0.000112287 -0.000110045 11 1 -0.000088989 -0.000041632 -0.000056684 12 1 -0.000105378 0.000001577 -0.000135790 13 1 -0.000106668 0.000104697 0.000245081 14 6 -0.000283299 0.000025354 0.000152218 15 1 0.000095873 0.000032909 0.000140531 16 1 0.000082822 -0.000259056 -0.000012820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420400 RMS 0.000173862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000427788 RMS 0.000079224 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 22 23 24 25 26 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10591 0.00149 0.00699 0.00755 0.01154 Eigenvalues --- 0.01285 0.01645 0.01723 0.02327 0.02799 Eigenvalues --- 0.02809 0.03088 0.03269 0.03519 0.04148 Eigenvalues --- 0.04423 0.04801 0.04860 0.05383 0.05673 Eigenvalues --- 0.06699 0.07136 0.08119 0.08638 0.08885 Eigenvalues --- 0.09629 0.10819 0.18239 0.32584 0.32802 Eigenvalues --- 0.37565 0.38607 0.38752 0.39575 0.39724 Eigenvalues --- 0.40664 0.40924 0.42384 0.42595 0.48710 Eigenvalues --- 0.52163 0.61663 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.63217 0.59570 -0.19127 -0.16285 -0.14932 R12 D14 D16 D24 D46 1 0.12805 0.11363 -0.11131 0.10370 -0.09972 RFO step: Lambda0=1.790839148D-08 Lambda=-1.50698537D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02992632 RMS(Int)= 0.00051445 Iteration 2 RMS(Cart)= 0.00061391 RMS(Int)= 0.00018095 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99196 0.00006 0.00000 0.01570 0.01570 4.00766 R2 2.61390 -0.00043 0.00000 -0.00233 -0.00234 2.61156 R3 2.07825 -0.00003 0.00000 -0.00012 -0.00012 2.07814 R4 2.07948 -0.00001 0.00000 -0.00057 -0.00057 2.07891 R5 2.61162 0.00011 0.00000 0.00128 0.00135 2.61297 R6 2.07679 0.00000 0.00000 -0.00028 -0.00028 2.07651 R7 2.07967 0.00021 0.00000 0.00183 0.00179 2.08146 R8 2.07768 -0.00003 0.00000 0.00073 0.00073 2.07841 R9 2.07886 -0.00002 0.00000 0.00044 0.00044 2.07930 R10 4.01954 -0.00007 0.00000 -0.02281 -0.02283 3.99671 R11 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 R12 2.64109 -0.00019 0.00000 -0.00207 -0.00197 2.63912 R13 2.08239 0.00001 0.00000 -0.00017 -0.00017 2.08222 R14 2.61038 0.00012 0.00000 0.00318 0.00320 2.61358 R15 3.97279 -0.00013 0.00000 -0.02439 -0.02447 3.94832 R16 2.07677 -0.00002 0.00000 -0.00016 -0.00016 2.07661 R17 2.07956 0.00004 0.00000 0.00100 0.00099 2.08055 A1 1.91430 0.00006 0.00000 0.00525 0.00438 1.91868 A2 1.60156 -0.00007 0.00000 -0.01778 -0.01742 1.58414 A3 1.56811 -0.00004 0.00000 0.00519 0.00554 1.57365 A4 2.09270 -0.00002 0.00000 0.00100 0.00103 2.09374 A5 2.09481 0.00003 0.00000 0.00035 0.00041 2.09522 A6 2.01103 0.00001 0.00000 0.00172 0.00169 2.01272 A7 1.72928 -0.00004 0.00000 0.00289 0.00263 1.73190 A8 1.77609 0.00000 0.00000 -0.00217 -0.00190 1.77419 A9 1.55826 -0.00006 0.00000 -0.00872 -0.00880 1.54945 A10 2.09463 0.00001 0.00000 -0.00003 -0.00001 2.09462 A11 2.11525 0.00002 0.00000 0.00160 0.00165 2.11690 A12 2.00151 0.00001 0.00000 0.00151 0.00146 2.00297 A13 2.09779 -0.00003 0.00000 -0.00379 -0.00378 2.09402 A14 2.09236 0.00000 0.00000 0.00150 0.00159 2.09395 A15 1.92255 0.00004 0.00000 -0.00300 -0.00388 1.91867 A16 2.01318 0.00001 0.00000 -0.00165 -0.00171 2.01147 A17 1.57022 0.00003 0.00000 0.01594 0.01632 1.58654 A18 1.57949 0.00000 0.00000 -0.00340 -0.00304 1.57645 A19 2.08803 0.00005 0.00000 0.00163 0.00165 2.08968 A20 2.11438 -0.00001 0.00000 -0.00055 -0.00061 2.11377 A21 2.06674 -0.00004 0.00000 -0.00024 -0.00023 2.06652 A22 2.06536 -0.00002 0.00000 0.00084 0.00087 2.06622 A23 2.11735 0.00001 0.00000 -0.00314 -0.00325 2.11410 A24 2.08733 0.00000 0.00000 0.00166 0.00172 2.08904 A25 1.91566 -0.00003 0.00000 -0.00323 -0.00330 1.91235 A26 1.73956 -0.00006 0.00000 -0.00684 -0.00720 1.73236 A27 1.77187 0.00006 0.00000 0.00164 0.00192 1.77379 A28 1.54411 0.00003 0.00000 0.01148 0.01149 1.55561 A29 2.09294 -0.00002 0.00000 -0.00036 -0.00031 2.09263 A30 2.11898 0.00001 0.00000 -0.00275 -0.00271 2.11626 A31 2.00243 0.00000 0.00000 0.00090 0.00083 2.00326 A32 1.90014 0.00002 0.00000 0.01117 0.01115 1.91130 D1 -0.95757 0.00009 0.00000 0.05470 0.05475 -0.90282 D2 -3.11156 0.00009 0.00000 0.05442 0.05446 -3.05710 D3 1.16308 0.00010 0.00000 0.05500 0.05506 1.21814 D4 1.18453 0.00005 0.00000 0.04928 0.04931 1.23384 D5 -0.96947 0.00006 0.00000 0.04900 0.04902 -0.92044 D6 -2.97801 0.00006 0.00000 0.04959 0.04962 -2.92839 D7 -3.08749 0.00006 0.00000 0.05097 0.05096 -3.03654 D8 1.04170 0.00007 0.00000 0.05069 0.05067 1.09236 D9 -0.96684 0.00007 0.00000 0.05128 0.05126 -0.91558 D10 1.84873 -0.00007 0.00000 -0.05221 -0.05233 1.79640 D11 -1.73080 -0.00014 0.00000 -0.06284 -0.06275 -1.79355 D12 0.06343 -0.00012 0.00000 -0.06838 -0.06838 -0.00495 D13 0.03208 -0.00002 0.00000 -0.03386 -0.03387 -0.00179 D14 2.73573 -0.00009 0.00000 -0.04449 -0.04428 2.69145 D15 -1.75322 -0.00006 0.00000 -0.05003 -0.04991 -1.80313 D16 -2.65881 -0.00007 0.00000 -0.04204 -0.04225 -2.70107 D17 0.04484 -0.00015 0.00000 -0.05267 -0.05267 -0.00783 D18 1.83907 -0.00012 0.00000 -0.05821 -0.05830 1.78077 D19 -1.90977 -0.00005 0.00000 -0.01183 -0.01199 -1.92176 D20 1.04975 -0.00005 0.00000 -0.00642 -0.00667 1.04308 D21 -0.00190 -0.00007 0.00000 -0.01255 -0.01255 -0.01444 D22 2.95763 -0.00007 0.00000 -0.00713 -0.00723 2.95040 D23 2.72059 0.00004 0.00000 -0.00361 -0.00351 2.71709 D24 -0.60306 0.00004 0.00000 0.00181 0.00181 -0.60125 D25 -1.21989 0.00005 0.00000 0.01158 0.01197 -1.20793 D26 0.52875 -0.00003 0.00000 0.00978 0.00980 0.53856 D27 -3.01107 0.00008 0.00000 0.01792 0.01806 -2.99301 D28 0.84837 0.00010 0.00000 0.06314 0.06307 0.91144 D29 3.00280 0.00008 0.00000 0.06087 0.06082 3.06362 D30 -1.27430 0.00008 0.00000 0.06433 0.06429 -1.21001 D31 -1.28757 0.00011 0.00000 0.06105 0.06100 -1.22657 D32 0.86686 0.00009 0.00000 0.05877 0.05875 0.92561 D33 2.87294 0.00010 0.00000 0.06224 0.06222 2.93516 D34 2.98242 0.00011 0.00000 0.06256 0.06255 3.04498 D35 -1.14633 0.00009 0.00000 0.06029 0.06030 -1.08603 D36 0.85975 0.00009 0.00000 0.06376 0.06377 0.92352 D37 -2.95750 0.00002 0.00000 -0.00590 -0.00578 -2.96328 D38 0.00977 -0.00002 0.00000 -0.00993 -0.00990 -0.00014 D39 0.00419 0.00003 0.00000 -0.00036 -0.00034 0.00385 D40 2.97146 -0.00001 0.00000 -0.00439 -0.00446 2.96699 D41 -1.03277 0.00000 0.00000 -0.01484 -0.01459 -1.04736 D42 -2.94177 -0.00003 0.00000 -0.01212 -0.01199 -2.95376 D43 0.61042 0.00000 0.00000 -0.00603 -0.00598 0.60444 D44 1.93234 -0.00004 0.00000 -0.01901 -0.01885 1.91348 D45 0.02334 -0.00007 0.00000 -0.01628 -0.01625 0.00709 D46 -2.70766 -0.00004 0.00000 -0.01020 -0.01025 -2.71791 D47 0.02112 0.00001 0.00000 -0.01758 -0.01762 0.00350 D48 1.19534 -0.00004 0.00000 0.01223 0.01181 1.20715 D49 -0.55703 0.00001 0.00000 0.01343 0.01344 -0.54358 D50 2.97534 0.00004 0.00000 0.01944 0.01936 2.99470 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.101910 0.001800 NO RMS Displacement 0.029929 0.001200 NO Predicted change in Energy=-8.202187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524614 -2.822085 -0.000691 2 6 0 1.582812 -3.035759 0.102962 3 6 0 -0.862047 -1.482038 -0.017140 4 1 0 -0.552914 -3.407048 -0.931478 5 1 0 -0.632525 -3.405969 0.925419 6 1 0 -1.157001 -1.001142 -0.961281 7 1 0 -1.245880 -1.000563 0.894754 8 6 0 1.940936 -2.216919 -0.952110 9 1 0 2.356140 -2.660279 -1.871348 10 6 0 1.597168 -0.863382 -0.963988 11 1 0 1.751035 -0.291977 -1.893465 12 1 0 1.699931 -4.125005 0.017671 13 1 0 1.546947 -2.655091 1.135931 14 6 0 0.887027 -0.296877 0.078889 15 1 0 0.474259 0.716133 -0.026024 16 1 0 1.035122 -0.629473 1.117929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.120765 0.000000 3 C 1.381976 2.899277 0.000000 4 H 1.099703 2.401925 2.153425 0.000000 5 H 1.100111 2.391904 2.154671 1.858602 0.000000 6 H 2.153713 3.574752 1.099845 2.480764 3.101275 7 H 2.154063 3.573577 1.100317 3.099434 2.482564 8 C 2.711155 1.382725 3.044821 2.763353 3.400243 9 H 3.438645 2.153352 3.896545 3.147001 4.160538 10 C 3.044079 2.420291 2.706842 3.330787 3.873775 11 H 3.893921 3.397404 3.430020 3.992150 4.829535 12 H 2.578088 1.098839 3.681061 2.547872 2.604106 13 H 2.368789 1.101462 2.916998 3.041222 2.314785 14 C 2.894087 2.825981 2.114968 3.573155 3.562598 15 H 3.676598 3.914360 2.572499 4.344600 4.372864 16 H 2.914042 2.668395 2.369494 3.799586 3.244540 6 7 8 9 10 6 H 0.000000 7 H 1.858162 0.000000 8 C 3.327974 3.878946 0.000000 9 H 3.990378 4.835341 1.101799 0.000000 10 C 2.757613 3.399508 1.396560 2.151320 0.000000 11 H 3.135053 4.154246 2.151189 2.444482 1.101865 12 H 4.344988 4.382831 2.153914 2.478795 3.407696 13 H 3.800681 3.255075 2.169594 3.114249 2.760870 14 C 2.399165 2.389581 2.420795 3.398144 1.383048 15 H 2.546517 2.598798 3.407576 4.283322 2.153037 16 H 3.044119 2.321742 2.761439 3.847732 2.169099 11 12 13 14 15 11 H 0.000000 12 H 4.283357 0.000000 13 H 3.847493 1.853255 0.000000 14 C 2.153303 3.913965 2.667210 0.000000 15 H 2.476647 4.994076 3.723701 1.098896 0.000000 16 H 3.113668 3.724417 2.089358 1.100980 1.853065 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 -1.444584 0.712554 0.251721 2 6 0 0.407278 1.408317 -0.512587 3 6 0 -1.464089 -0.669282 0.253816 4 1 0 -1.279923 1.260935 1.190609 5 1 0 -1.980544 1.269833 -0.530859 6 1 0 -1.313259 -1.219603 1.194060 7 1 0 -2.022192 -1.212371 -0.523533 8 6 0 1.266108 0.678224 0.288227 9 1 0 1.863545 1.191357 1.058763 10 6 0 1.242110 -0.718130 0.286844 11 1 0 1.818698 -1.252714 1.058772 12 1 0 0.312396 2.493761 -0.370260 13 1 0 0.105891 1.045445 -1.507930 14 6 0 0.358576 -1.417243 -0.515296 15 1 0 0.230523 -2.499641 -0.375331 16 1 0 0.072473 -1.043644 -1.510648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3789972 3.8616886 2.4582408 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 142.2292262459 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) = 0.111661934528 A.U. after 14 cycles Convg = 0.3362D-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 0.000931776 -0.001567237 -0.000120269 2 6 -0.000487524 0.000356754 -0.000239327 3 6 -0.000192519 0.001745657 0.000050049 4 1 -0.000031355 -0.000114576 0.000063224 5 1 -0.000135171 -0.000057170 0.000008388 6 1 -0.000171189 -0.000045295 0.000039291 7 1 0.000042551 0.000062219 0.000023374 8 6 0.000139667 -0.000749805 0.000699705 9 1 -0.000062344 -0.000153370 0.000077803 10 6 -0.000382643 0.000693957 0.000486687 11 1 0.000031458 0.000130822 0.000156855 12 1 0.000065163 0.000055366 0.000009771 13 1 0.000207424 -0.000182222 -0.000507746 14 6 0.000039943 -0.000305741 -0.000654447 15 1 -0.000024846 0.000021498 0.000085248 16 1 0.000029610 0.000109143 -0.000178608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001745657 RMS 0.000453161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001597344 RMS 0.000226177 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 19 20 23 24 25 26 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10577 0.00168 0.00658 0.00741 0.01167 Eigenvalues --- 0.01370 0.01641 0.01768 0.02336 0.02777 Eigenvalues --- 0.02803 0.03116 0.03264 0.03486 0.04154 Eigenvalues --- 0.04419 0.04795 0.04888 0.05368 0.05680 Eigenvalues --- 0.06718 0.07143 0.08077 0.08639 0.08887 Eigenvalues --- 0.09641 0.10798 0.18244 0.32608 0.32844 Eigenvalues --- 0.37615 0.38607 0.38753 0.39600 0.39726 Eigenvalues --- 0.40665 0.40948 0.42400 0.42753 0.48777 Eigenvalues --- 0.52918 0.61667 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.63970 -0.59146 0.19052 0.16280 0.15184 R12 D14 D16 D24 D23 1 -0.12885 -0.11525 0.11001 -0.10090 -0.09888 RFO step: Lambda0=1.394963239D-06 Lambda=-1.73220713D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279623 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00766 -0.00037 0.00000 -0.00261 -0.00261 4.00505 R2 2.61156 0.00160 0.00000 0.00221 0.00221 2.61377 R3 2.07814 0.00001 0.00000 -0.00012 -0.00012 2.07801 R4 2.07891 0.00005 0.00000 0.00027 0.00027 2.07918 R5 2.61297 -0.00070 0.00000 -0.00178 -0.00178 2.61119 R6 2.07651 -0.00005 0.00000 0.00006 0.00006 2.07656 R7 2.08146 -0.00047 0.00000 -0.00153 -0.00153 2.07993 R8 2.07841 -0.00001 0.00000 -0.00042 -0.00042 2.07799 R9 2.07930 0.00003 0.00000 -0.00020 -0.00020 2.07910 R10 3.99671 -0.00021 0.00000 0.00789 0.00789 4.00460 R11 2.08210 -0.00003 0.00000 0.00000 0.00000 2.08210 R12 2.63912 0.00071 0.00000 0.00203 0.00203 2.64115 R13 2.08222 -0.00006 0.00000 -0.00004 -0.00004 2.08218 R14 2.61358 -0.00067 0.00000 -0.00241 -0.00241 2.61117 R15 3.94832 0.00018 0.00000 0.00785 0.00785 3.95617 R16 2.07661 0.00002 0.00000 0.00005 0.00005 2.07666 R17 2.08055 -0.00015 0.00000 -0.00067 -0.00067 2.07988 A1 1.91868 -0.00015 0.00000 -0.00015 -0.00015 1.91853 A2 1.58414 0.00010 0.00000 0.00160 0.00160 1.58574 A3 1.57365 0.00008 0.00000 0.00046 0.00046 1.57411 A4 2.09374 0.00005 0.00000 0.00111 0.00111 2.09485 A5 2.09522 -0.00001 0.00000 -0.00137 -0.00137 2.09385 A6 2.01272 -0.00006 0.00000 -0.00058 -0.00058 2.01214 A7 1.73190 0.00018 0.00000 0.00163 0.00163 1.73354 A8 1.77419 -0.00009 0.00000 -0.00104 -0.00104 1.77315 A9 1.54945 0.00004 0.00000 0.00163 0.00163 1.55109 A10 2.09462 0.00005 0.00000 -0.00031 -0.00031 2.09430 A11 2.11690 -0.00015 0.00000 -0.00109 -0.00109 2.11581 A12 2.00297 0.00005 0.00000 0.00050 0.00050 2.00347 A13 2.09402 -0.00001 0.00000 0.00039 0.00039 2.09440 A14 2.09395 0.00004 0.00000 0.00004 0.00004 2.09399 A15 1.91867 -0.00016 0.00000 0.00019 0.00019 1.91886 A16 2.01147 -0.00003 0.00000 0.00067 0.00067 2.01214 A17 1.58654 0.00013 0.00000 0.00025 0.00025 1.58679 A18 1.57645 0.00004 0.00000 -0.00298 -0.00298 1.57347 A19 2.08968 -0.00023 0.00000 -0.00167 -0.00167 2.08801 A20 2.11377 0.00010 0.00000 0.00110 0.00110 2.11487 A21 2.06652 0.00013 0.00000 0.00025 0.00024 2.06676 A22 2.06622 0.00016 0.00000 0.00046 0.00046 2.06668 A23 2.11410 0.00001 0.00000 0.00080 0.00079 2.11489 A24 2.08904 -0.00016 0.00000 -0.00109 -0.00109 2.08795 A25 1.91235 0.00010 0.00000 -0.00085 -0.00085 1.91151 A26 1.73236 0.00017 0.00000 0.00113 0.00113 1.73349 A27 1.77379 -0.00009 0.00000 0.00026 0.00026 1.77404 A28 1.55561 -0.00003 0.00000 -0.00325 -0.00324 1.55236 A29 2.09263 0.00010 0.00000 0.00241 0.00242 2.09504 A30 2.11626 -0.00016 0.00000 -0.00042 -0.00041 2.11585 A31 2.00326 0.00003 0.00000 -0.00143 -0.00143 2.00183 A32 1.91130 0.00003 0.00000 -0.00068 -0.00069 1.91061 D1 -0.90282 0.00007 0.00000 -0.00187 -0.00187 -0.90469 D2 -3.05710 -0.00001 0.00000 -0.00177 -0.00177 -3.05887 D3 1.21814 -0.00006 0.00000 -0.00256 -0.00256 1.21558 D4 1.23384 0.00014 0.00000 0.00001 0.00001 1.23385 D5 -0.92044 0.00005 0.00000 0.00011 0.00011 -0.92033 D6 -2.92839 0.00000 0.00000 -0.00068 -0.00068 -2.92907 D7 -3.03654 0.00008 0.00000 -0.00054 -0.00054 -3.03708 D8 1.09236 0.00000 0.00000 -0.00044 -0.00044 1.09192 D9 -0.91558 -0.00005 0.00000 -0.00124 -0.00123 -0.91682 D10 1.79640 0.00008 0.00000 0.00493 0.00493 1.80133 D11 -1.79355 0.00007 0.00000 0.00789 0.00789 -1.78566 D12 -0.00495 0.00003 0.00000 0.00429 0.00429 -0.00066 D13 -0.00179 0.00003 0.00000 0.00245 0.00245 0.00066 D14 2.69145 0.00002 0.00000 0.00541 0.00541 2.69686 D15 -1.80313 -0.00002 0.00000 0.00181 0.00181 -1.80133 D16 -2.70107 0.00008 0.00000 0.00472 0.00472 -2.69634 D17 -0.00783 0.00007 0.00000 0.00768 0.00768 -0.00015 D18 1.78077 0.00003 0.00000 0.00408 0.00408 1.78485 D19 -1.92176 0.00004 0.00000 0.00289 0.00288 -1.91888 D20 1.04308 0.00006 0.00000 0.00077 0.00076 1.04385 D21 -0.01444 0.00007 0.00000 0.00260 0.00260 -0.01185 D22 2.95040 0.00008 0.00000 0.00048 0.00048 2.95088 D23 2.71709 -0.00009 0.00000 0.00016 0.00016 2.71724 D24 -0.60125 -0.00007 0.00000 -0.00196 -0.00196 -0.60321 D25 -1.20793 -0.00016 0.00000 -0.00064 -0.00064 -1.20856 D26 0.53856 0.00006 0.00000 0.00218 0.00218 0.54074 D27 -2.99301 -0.00008 0.00000 -0.00030 -0.00030 -2.99331 D28 0.91144 -0.00011 0.00000 -0.00573 -0.00573 0.90571 D29 3.06362 0.00003 0.00000 -0.00265 -0.00266 3.06096 D30 -1.21001 0.00005 0.00000 -0.00481 -0.00481 -1.21483 D31 -1.22657 -0.00011 0.00000 -0.00632 -0.00632 -1.23289 D32 0.92561 0.00003 0.00000 -0.00324 -0.00324 0.92237 D33 2.93516 0.00004 0.00000 -0.00540 -0.00540 2.92976 D34 3.04498 -0.00009 0.00000 -0.00693 -0.00693 3.03805 D35 -1.08603 0.00005 0.00000 -0.00385 -0.00385 -1.08988 D36 0.92352 0.00007 0.00000 -0.00601 -0.00601 0.91751 D37 -2.96328 -0.00003 0.00000 -0.00130 -0.00130 -2.96458 D38 -0.00014 0.00000 0.00000 -0.00040 -0.00040 -0.00054 D39 0.00385 -0.00005 0.00000 -0.00358 -0.00358 0.00027 D40 2.96699 -0.00002 0.00000 -0.00268 -0.00268 2.96431 D41 -1.04736 -0.00001 0.00000 0.00401 0.00401 -1.04335 D42 -2.95376 -0.00005 0.00000 0.00204 0.00204 -2.95172 D43 0.60444 0.00003 0.00000 0.00077 0.00077 0.60520 D44 1.91348 0.00005 0.00000 0.00508 0.00508 1.91856 D45 0.00709 0.00000 0.00000 0.00311 0.00311 0.01019 D46 -2.71791 0.00009 0.00000 0.00184 0.00183 -2.71607 D47 0.00350 -0.00004 0.00000 -0.00235 -0.00235 0.00115 D48 1.20715 0.00015 0.00000 0.00012 0.00011 1.20727 D49 -0.54358 -0.00001 0.00000 0.00082 0.00082 -0.54276 D50 2.99470 0.00004 0.00000 -0.00124 -0.00124 2.99346 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.010585 0.001800 NO RMS Displacement 0.002796 0.001200 NO Predicted change in Energy=-7.971178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524659 -2.824177 -0.002062 2 6 0 1.581525 -3.035701 0.102951 3 6 0 -0.863589 -1.483269 -0.015772 4 1 0 -0.553467 -3.408567 -0.933117 5 1 0 -0.633218 -3.409078 0.923502 6 1 0 -1.162602 -1.001340 -0.957849 7 1 0 -1.241632 -1.002436 0.898749 8 6 0 1.941542 -2.217080 -0.950413 9 1 0 2.355860 -2.662049 -1.869274 10 6 0 1.599070 -0.862115 -0.963470 11 1 0 1.756228 -0.290569 -1.892284 12 1 0 1.698647 -4.124933 0.017107 13 1 0 1.546442 -2.655233 1.135156 14 6 0 0.887989 -0.294032 0.076212 15 1 0 0.474337 0.718621 -0.028943 16 1 0 1.033925 -0.625518 1.115537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119382 0.000000 3 C 1.383147 2.898744 0.000000 4 H 1.099638 2.402219 2.155102 0.000000 5 H 1.100257 2.391192 2.155005 1.858331 0.000000 6 H 2.154817 3.576892 1.099625 2.483224 3.101119 7 H 2.155052 3.568988 1.100212 3.101414 2.482480 8 C 2.711103 1.381784 3.046439 2.764961 3.400265 9 H 3.436591 2.151484 3.897415 3.146087 4.158394 10 C 3.047001 2.421164 2.710839 3.334479 3.876957 11 H 3.898019 3.398122 3.436171 3.997074 4.833550 12 H 2.575931 1.098869 3.680288 2.547180 2.602228 13 H 2.368811 1.100652 2.916570 3.042184 2.316031 14 C 2.898850 2.828154 2.119144 3.577271 3.568681 15 H 3.681050 3.916401 2.576536 4.348285 4.378553 16 H 2.917587 2.670988 2.369843 3.802914 3.250301 6 7 8 9 10 6 H 0.000000 7 H 1.858280 0.000000 8 C 3.333735 3.876513 0.000000 9 H 3.996027 4.833034 1.101800 0.000000 10 C 2.765185 3.399579 1.397636 2.152435 0.000000 11 H 3.146098 4.157377 2.152419 2.446223 1.101843 12 H 4.346737 4.378643 2.152904 2.475963 3.408434 13 H 3.801967 3.249766 2.167413 3.111561 2.760846 14 C 2.403017 2.390332 2.421166 3.398098 1.381771 15 H 2.549647 2.601384 3.408832 4.284376 2.153391 16 H 3.043831 2.316727 2.761337 3.847606 2.167403 11 12 13 14 15 11 H 0.000000 12 H 4.283857 0.000000 13 H 3.847212 1.852894 0.000000 14 C 2.151471 3.916179 2.670242 0.000000 15 H 2.476641 4.996105 3.726584 1.098923 0.000000 16 H 3.111413 3.727507 2.093514 1.100625 1.851940 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 -1.456813 0.690111 0.251752 2 6 0 0.382447 1.414459 -0.512592 3 6 0 -1.454953 -0.693034 0.252362 4 1 0 -1.302441 1.240990 1.190851 5 1 0 -2.002204 1.238645 -0.530695 6 1 0 -1.299682 -1.242232 1.192281 7 1 0 -1.998913 -1.243833 -0.529426 8 6 0 1.254042 0.700141 0.287033 9 1 0 1.840792 1.225069 1.057836 10 6 0 1.255663 -0.697495 0.286896 11 1 0 1.843471 -1.221152 1.057820 12 1 0 0.269236 2.498188 -0.370370 13 1 0 0.088945 1.046410 -1.507495 14 6 0 0.385315 -1.413694 -0.512382 15 1 0 0.274742 -2.497914 -0.371416 16 1 0 0.091852 -1.047102 -1.507804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761433 3.8586859 2.4545365 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 142.2011300361 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) = 0.111655156980 A.U. after 12 cycles Convg = 0.5761D-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 -0.000029063 0.000236253 0.000049244 2 6 -0.000113466 -0.000050246 -0.000048011 3 6 0.000060955 -0.000235556 0.000031160 4 1 -0.000015029 0.000029750 0.000015079 5 1 0.000015858 -0.000001327 -0.000035562 6 1 0.000040663 0.000020975 0.000007504 7 1 -0.000015046 0.000003684 -0.000003434 8 6 0.000022101 0.000211167 -0.000055478 9 1 0.000009206 0.000037506 -0.000033552 10 6 0.000039699 -0.000169174 -0.000148703 11 1 0.000030066 -0.000036437 -0.000010846 12 1 0.000036710 -0.000003726 0.000049876 13 1 0.000014334 -0.000044326 0.000089749 14 6 -0.000050708 0.000108677 0.000061966 15 1 0.000000038 -0.000027828 -0.000077863 16 1 -0.000046319 -0.000079392 0.000108871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236253 RMS 0.000079985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221123 RMS 0.000043376 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 19 20 23 24 25 26 28 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10485 -0.00065 0.00599 0.00711 0.01167 Eigenvalues --- 0.01280 0.01638 0.01879 0.02364 0.02762 Eigenvalues --- 0.02831 0.03161 0.03264 0.03494 0.04153 Eigenvalues --- 0.04423 0.04770 0.04891 0.05364 0.05675 Eigenvalues --- 0.06726 0.07137 0.08077 0.08670 0.08888 Eigenvalues --- 0.09612 0.10767 0.18243 0.32629 0.32909 Eigenvalues --- 0.37671 0.38608 0.38752 0.39614 0.39727 Eigenvalues --- 0.40665 0.40954 0.42402 0.42905 0.48845 Eigenvalues --- 0.53503 0.61669 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.63933 0.58949 -0.19189 -0.16268 -0.15170 R12 D16 D14 D24 D26 1 0.12812 -0.11436 0.11230 0.10276 -0.10021 RFO step: Lambda0=2.659873095D-08 Lambda=-6.52111626D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07414553 RMS(Int)= 0.00307507 Iteration 2 RMS(Cart)= 0.00363634 RMS(Int)= 0.00116028 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00116028 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00505 -0.00001 0.00000 -0.04858 -0.04812 3.95693 R2 2.61377 -0.00022 0.00000 -0.01405 -0.01375 2.60002 R3 2.07801 -0.00003 0.00000 0.00025 0.00025 2.07826 R4 2.07918 -0.00003 0.00000 0.00056 0.00056 2.07975 R5 2.61119 0.00014 0.00000 0.00398 0.00426 2.61546 R6 2.07656 0.00000 0.00000 0.00172 0.00172 2.07828 R7 2.07993 0.00006 0.00000 0.00941 0.00909 2.08903 R8 2.07799 -0.00001 0.00000 -0.00158 -0.00158 2.07641 R9 2.07910 0.00000 0.00000 -0.00058 -0.00058 2.07852 R10 4.00460 -0.00005 0.00000 0.06617 0.06590 4.07050 R11 2.08210 0.00002 0.00000 0.00166 0.00166 2.08376 R12 2.64115 -0.00018 0.00000 -0.00868 -0.00832 2.63283 R13 2.08218 -0.00001 0.00000 0.00159 0.00159 2.08377 R14 2.61117 0.00013 0.00000 0.00005 0.00015 2.61132 R15 3.95617 -0.00002 0.00000 0.13100 0.13035 4.08652 R16 2.07666 -0.00002 0.00000 -0.00157 -0.00157 2.07510 R17 2.07988 0.00012 0.00000 0.00359 0.00351 2.08339 A1 1.91853 0.00003 0.00000 -0.00204 -0.00667 1.91185 A2 1.58574 0.00000 0.00000 0.04520 0.04717 1.63291 A3 1.57411 -0.00002 0.00000 -0.02333 -0.02138 1.55273 A4 2.09485 -0.00003 0.00000 -0.00738 -0.00749 2.08736 A5 2.09385 0.00002 0.00000 0.00720 0.00761 2.10146 A6 2.01214 0.00000 0.00000 -0.00869 -0.00870 2.00344 A7 1.73354 -0.00001 0.00000 0.00009 -0.00116 1.73238 A8 1.77315 0.00005 0.00000 0.01655 0.01832 1.79148 A9 1.55109 -0.00002 0.00000 0.02641 0.02560 1.57669 A10 2.09430 0.00000 0.00000 0.00154 0.00133 2.09563 A11 2.11581 0.00003 0.00000 0.00618 0.00627 2.12208 A12 2.00347 -0.00004 0.00000 -0.02463 -0.02526 1.97822 A13 2.09440 -0.00001 0.00000 0.01378 0.01379 2.10819 A14 2.09399 0.00001 0.00000 -0.00033 0.00002 2.09401 A15 1.91886 0.00002 0.00000 0.01441 0.00895 1.92781 A16 2.01214 0.00000 0.00000 -0.00091 -0.00128 2.01086 A17 1.58679 -0.00003 0.00000 -0.05542 -0.05301 1.53378 A18 1.57347 0.00000 0.00000 0.00949 0.01172 1.58519 A19 2.08801 0.00004 0.00000 0.00616 0.00626 2.09427 A20 2.11487 0.00001 0.00000 0.00383 0.00352 2.11839 A21 2.06676 -0.00006 0.00000 -0.01324 -0.01328 2.05348 A22 2.06668 -0.00004 0.00000 -0.01265 -0.01262 2.05406 A23 2.11489 -0.00001 0.00000 0.01624 0.01572 2.13061 A24 2.08795 0.00006 0.00000 0.00052 0.00060 2.08856 A25 1.91151 -0.00003 0.00000 -0.01677 -0.01697 1.89453 A26 1.73349 0.00001 0.00000 0.01954 0.01692 1.75040 A27 1.77404 0.00001 0.00000 0.00378 0.00629 1.78034 A28 1.55236 -0.00004 0.00000 -0.05961 -0.05912 1.49324 A29 2.09504 -0.00004 0.00000 -0.02473 -0.02486 2.07019 A30 2.11585 0.00002 0.00000 0.02091 0.02127 2.13712 A31 2.00183 0.00003 0.00000 0.01868 0.01794 2.01977 A32 1.91061 -0.00001 0.00000 -0.03276 -0.03244 1.87817 D1 -0.90469 0.00002 0.00000 -0.12171 -0.12130 -1.02600 D2 -3.05887 0.00000 0.00000 -0.12889 -0.12853 3.09578 D3 1.21558 0.00004 0.00000 -0.11065 -0.11022 1.10536 D4 1.23385 -0.00001 0.00000 -0.11041 -0.11007 1.12378 D5 -0.92033 -0.00002 0.00000 -0.11759 -0.11729 -1.03763 D6 -2.92907 0.00002 0.00000 -0.09935 -0.09898 -3.02805 D7 -3.03708 -0.00001 0.00000 -0.11904 -0.11915 3.12695 D8 1.09192 -0.00002 0.00000 -0.12622 -0.12638 0.96555 D9 -0.91682 0.00002 0.00000 -0.10798 -0.10806 -1.02488 D10 1.80133 -0.00002 0.00000 0.10935 0.10852 1.90984 D11 -1.78566 -0.00001 0.00000 0.14107 0.14165 -1.64401 D12 -0.00066 0.00001 0.00000 0.16249 0.16249 0.16183 D13 0.00066 -0.00002 0.00000 0.05745 0.05734 0.05800 D14 2.69686 -0.00001 0.00000 0.08917 0.09047 2.78733 D15 -1.80133 0.00001 0.00000 0.11059 0.11132 -1.69001 D16 -2.69634 -0.00001 0.00000 0.08224 0.08093 -2.61541 D17 -0.00015 0.00000 0.00000 0.11396 0.11406 0.11392 D18 1.78485 0.00002 0.00000 0.13538 0.13491 1.91976 D19 -1.91888 -0.00003 0.00000 0.03236 0.03121 -1.88767 D20 1.04385 -0.00005 0.00000 0.00980 0.00816 1.05201 D21 -0.01185 0.00002 0.00000 0.05310 0.05324 0.04139 D22 2.95088 0.00000 0.00000 0.03053 0.03019 2.98107 D23 2.71724 0.00000 0.00000 -0.00038 0.00003 2.71727 D24 -0.60321 -0.00002 0.00000 -0.02295 -0.02302 -0.62623 D25 -1.20856 0.00003 0.00000 -0.00905 -0.00677 -1.21533 D26 0.54074 0.00001 0.00000 0.00778 0.00842 0.54916 D27 -2.99331 -0.00001 0.00000 -0.03773 -0.03618 -3.02948 D28 0.90571 -0.00001 0.00000 -0.16289 -0.16299 0.74272 D29 3.06096 -0.00004 0.00000 -0.18124 -0.18150 2.87946 D30 -1.21483 -0.00002 0.00000 -0.17488 -0.17520 -1.39003 D31 -1.23289 0.00001 0.00000 -0.15714 -0.15723 -1.39011 D32 0.92237 -0.00003 0.00000 -0.17550 -0.17574 0.74663 D33 2.92976 -0.00001 0.00000 -0.16913 -0.16944 2.76032 D34 3.03805 0.00001 0.00000 -0.15583 -0.15562 2.88243 D35 -1.08988 -0.00002 0.00000 -0.17418 -0.17413 -1.26401 D36 0.91751 0.00000 0.00000 -0.16782 -0.16783 0.74968 D37 -2.96458 0.00000 0.00000 -0.00736 -0.00708 -2.97166 D38 -0.00054 0.00001 0.00000 0.01905 0.01863 0.01809 D39 0.00027 -0.00001 0.00000 -0.02775 -0.02770 -0.02743 D40 2.96431 0.00000 0.00000 -0.00134 -0.00200 2.96231 D41 -1.04335 0.00002 0.00000 0.05208 0.05343 -0.98991 D42 -2.95172 0.00002 0.00000 0.04371 0.04423 -2.90749 D43 0.60520 -0.00002 0.00000 -0.00221 -0.00219 0.60301 D44 1.91856 0.00002 0.00000 0.07752 0.07835 1.99691 D45 0.01019 0.00002 0.00000 0.06915 0.06915 0.07934 D46 -2.71607 -0.00002 0.00000 0.02323 0.02272 -2.69335 D47 0.00115 -0.00001 0.00000 -0.00628 -0.00697 -0.00582 D48 1.20727 0.00000 0.00000 -0.00415 -0.00806 1.19921 D49 -0.54276 0.00001 0.00000 0.00757 0.00752 -0.53524 D50 2.99346 -0.00001 0.00000 -0.02627 -0.02806 2.96539 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.260674 0.001800 NO RMS Displacement 0.073955 0.001200 NO Predicted change in Energy=-2.224703D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520528 -2.831473 -0.052272 2 6 0 1.556164 -3.028798 0.129108 3 6 0 -0.867822 -1.504474 0.054885 4 1 0 -0.550180 -3.323002 -1.035640 5 1 0 -0.639899 -3.509556 0.806315 6 1 0 -1.226205 -0.944443 -0.819906 7 1 0 -1.165290 -1.091226 1.029839 8 6 0 1.949246 -2.226085 -0.927633 9 1 0 2.371088 -2.681794 -1.838828 10 6 0 1.612626 -0.875014 -0.976594 11 1 0 1.811481 -0.331102 -1.914959 12 1 0 1.699958 -4.117891 0.077051 13 1 0 1.509113 -2.642132 1.163675 14 6 0 0.891257 -0.261573 0.029802 15 1 0 0.465635 0.732847 -0.159366 16 1 0 0.999755 -0.541758 1.090554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.093916 0.000000 3 C 1.375871 2.864399 0.000000 4 H 1.099770 2.424846 2.144105 0.000000 5 H 1.100554 2.347856 2.153359 1.853551 0.000000 6 H 2.155951 3.603712 1.098787 2.482154 3.093244 7 H 2.148288 3.460030 1.099907 3.102481 2.484818 8 C 2.689338 1.384039 3.069518 2.731671 3.370096 9 H 3.402298 2.158075 3.932273 3.096783 4.092434 10 C 3.038494 2.421684 2.759129 3.267087 3.897877 11 H 3.893549 3.394254 3.526436 3.911791 4.849450 12 H 2.569466 1.099777 3.663869 2.633069 2.525238 13 H 2.373567 1.105465 2.858934 3.088893 2.344863 14 C 2.933302 2.847718 2.154018 3.547571 3.673801 15 H 3.699778 3.927142 2.613353 4.271960 4.489179 16 H 2.976593 2.723846 2.342493 3.828618 3.402512 6 7 8 9 10 6 H 0.000000 7 H 1.856560 0.000000 8 C 3.426033 3.849667 0.000000 9 H 4.122754 4.823393 1.102677 0.000000 10 C 2.843999 3.433560 1.393235 2.140832 0.000000 11 H 3.286770 4.255677 2.141203 2.417583 1.102684 12 H 4.408824 4.275295 2.156493 2.486641 3.410871 13 H 3.781363 3.094455 2.177242 3.124036 2.777440 14 C 2.381588 2.432650 2.428030 3.396932 1.381852 15 H 2.472233 2.720545 3.398031 4.255715 2.137444 16 H 2.960897 2.234506 2.794919 3.878348 2.181690 11 12 13 14 15 11 H 0.000000 12 H 4.280223 0.000000 13 H 3.861383 1.842563 0.000000 14 C 2.152612 3.940484 2.708224 0.000000 15 H 2.454668 5.010898 3.772237 1.098093 0.000000 16 H 3.120318 3.782354 2.162491 1.102484 1.863384 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 -1.503858 0.533477 0.306001 2 6 0 0.192643 1.430264 -0.531937 3 6 0 -1.401929 -0.834391 0.198443 4 1 0 -1.358588 1.013699 1.284662 5 1 0 -2.128443 1.102634 -0.399103 6 1 0 -1.230982 -1.457305 1.087313 7 1 0 -1.857870 -1.353892 -0.657145 8 6 0 1.166978 0.844646 0.257549 9 1 0 1.696226 1.445018 1.016064 10 6 0 1.339615 -0.537449 0.290931 11 1 0 2.016404 -0.950919 1.057033 12 1 0 -0.027337 2.503055 -0.430750 13 1 0 -0.072539 1.020388 -1.523770 14 6 0 0.567469 -1.392054 -0.472584 15 1 0 0.590547 -2.466148 -0.245430 16 1 0 0.207077 -1.123488 -1.479292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785695 3.8400672 2.4369667 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 142.0894956861 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) = 0.112516374793 A.U. after 15 cycles Convg = 0.1848D-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 -0.000425041 -0.006181463 -0.000481165 2 6 0.004524819 0.000900388 0.001704581 3 6 -0.001902421 0.006273667 0.000027516 4 1 0.000471505 -0.000618606 -0.000480209 5 1 0.000099270 0.000166279 0.000885597 6 1 0.000167381 -0.000209670 -0.000648835 7 1 -0.000546861 0.000185095 -0.000118207 8 6 -0.001164316 -0.005537880 0.001913583 9 1 0.000484993 -0.001048869 0.001085202 10 6 -0.000760221 0.005525546 0.002743759 11 1 -0.001458590 0.000543819 -0.000074581 12 1 -0.001074481 0.000063113 -0.001507455 13 1 -0.000710424 0.000959899 -0.003244512 14 6 0.001189236 -0.002545049 -0.001588527 15 1 -0.000287806 0.000984915 0.002252861 16 1 0.001392957 0.000538817 -0.002469608 ------------------------------------------------------------------- Cartesian Forces: Max 0.006273667 RMS 0.002178548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005976326 RMS 0.001139628 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 31 32 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10527 0.00158 0.00442 0.00741 0.01187 Eigenvalues --- 0.01284 0.01639 0.01870 0.02357 0.02745 Eigenvalues --- 0.02863 0.03238 0.03296 0.03542 0.04180 Eigenvalues --- 0.04476 0.04757 0.04967 0.05365 0.05660 Eigenvalues --- 0.06734 0.06970 0.07994 0.08710 0.08915 Eigenvalues --- 0.09422 0.10750 0.18209 0.32647 0.32912 Eigenvalues --- 0.37702 0.38608 0.38754 0.39622 0.39723 Eigenvalues --- 0.40666 0.40963 0.42407 0.43025 0.48875 Eigenvalues --- 0.53983 0.61657 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.63854 0.58664 -0.19315 -0.16625 -0.14794 R12 D16 D14 D24 D46 1 0.12708 -0.12032 0.11195 0.09705 -0.09698 RFO step: Lambda0=2.166644475D-05 Lambda=-1.29382183D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04316401 RMS(Int)= 0.00105748 Iteration 2 RMS(Cart)= 0.00121778 RMS(Int)= 0.00041564 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00041564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95693 0.00106 0.00000 0.03589 0.03617 3.99310 R2 2.60002 0.00598 0.00000 0.01333 0.01349 2.61352 R3 2.07826 0.00069 0.00000 -0.00006 -0.00006 2.07820 R4 2.07975 0.00058 0.00000 -0.00030 -0.00030 2.07945 R5 2.61546 -0.00371 0.00000 -0.00444 -0.00433 2.61113 R6 2.07828 -0.00013 0.00000 -0.00147 -0.00147 2.07680 R7 2.08903 -0.00240 0.00000 -0.00916 -0.00930 2.07972 R8 2.07641 0.00036 0.00000 0.00131 0.00131 2.07771 R9 2.07852 0.00011 0.00000 0.00043 0.00043 2.07896 R10 4.07050 0.00060 0.00000 -0.05049 -0.05068 4.01983 R11 2.08376 -0.00028 0.00000 -0.00154 -0.00154 2.08222 R12 2.63283 0.00522 0.00000 0.00806 0.00813 2.64097 R13 2.08377 0.00007 0.00000 -0.00127 -0.00127 2.08250 R14 2.61132 -0.00290 0.00000 -0.00116 -0.00119 2.61013 R15 4.08652 0.00026 0.00000 -0.10107 -0.10130 3.98521 R16 2.07510 0.00062 0.00000 0.00174 0.00174 2.07683 R17 2.08339 -0.00249 0.00000 -0.00381 -0.00381 2.07958 A1 1.91185 -0.00070 0.00000 0.00365 0.00228 1.91413 A2 1.63291 -0.00019 0.00000 -0.03037 -0.02983 1.60309 A3 1.55273 0.00047 0.00000 0.01209 0.01273 1.56546 A4 2.08736 0.00067 0.00000 0.00533 0.00530 2.09266 A5 2.10146 -0.00051 0.00000 -0.00594 -0.00587 2.09559 A6 2.00344 0.00004 0.00000 0.00739 0.00738 2.01082 A7 1.73238 0.00014 0.00000 -0.00378 -0.00410 1.72828 A8 1.79148 -0.00096 0.00000 -0.01555 -0.01497 1.77651 A9 1.57669 0.00031 0.00000 -0.01686 -0.01715 1.55954 A10 2.09563 -0.00007 0.00000 -0.00046 -0.00070 2.09493 A11 2.12208 -0.00077 0.00000 -0.00619 -0.00633 2.11575 A12 1.97822 0.00106 0.00000 0.02251 0.02224 2.00046 A13 2.10819 0.00035 0.00000 -0.00963 -0.00981 2.09838 A14 2.09401 -0.00041 0.00000 -0.00243 -0.00225 2.09176 A15 1.92781 -0.00058 0.00000 -0.00264 -0.00447 1.92333 A16 2.01086 0.00005 0.00000 0.00177 0.00155 2.01240 A17 1.53378 0.00028 0.00000 0.03375 0.03463 1.56842 A18 1.58519 0.00038 0.00000 -0.00366 -0.00294 1.58225 A19 2.09427 -0.00141 0.00000 -0.00640 -0.00641 2.08786 A20 2.11839 -0.00007 0.00000 -0.00325 -0.00330 2.11509 A21 2.05348 0.00154 0.00000 0.01269 0.01261 2.06609 A22 2.05406 0.00112 0.00000 0.01072 0.01072 2.06478 A23 2.13061 -0.00001 0.00000 -0.01174 -0.01196 2.11865 A24 2.08856 -0.00113 0.00000 -0.00177 -0.00179 2.08676 A25 1.89453 0.00113 0.00000 0.01965 0.01952 1.91405 A26 1.75040 0.00010 0.00000 -0.00831 -0.00915 1.74125 A27 1.78034 -0.00057 0.00000 -0.00837 -0.00735 1.77299 A28 1.49324 0.00083 0.00000 0.04812 0.04830 1.54154 A29 2.07019 0.00096 0.00000 0.02083 0.02065 2.09084 A30 2.13712 -0.00064 0.00000 -0.01695 -0.01694 2.12018 A31 2.01977 -0.00052 0.00000 -0.01614 -0.01648 2.00329 A32 1.87817 0.00030 0.00000 0.01916 0.01928 1.89745 D1 -1.02600 -0.00022 0.00000 0.06254 0.06263 -0.96337 D2 3.09578 0.00014 0.00000 0.06986 0.06993 -3.11747 D3 1.10536 -0.00093 0.00000 0.05251 0.05257 1.15793 D4 1.12378 0.00022 0.00000 0.05543 0.05554 1.17932 D5 -1.03763 0.00057 0.00000 0.06275 0.06284 -0.97478 D6 -3.02805 -0.00050 0.00000 0.04540 0.04548 -2.98257 D7 3.12695 0.00029 0.00000 0.06329 0.06325 -3.09299 D8 0.96555 0.00064 0.00000 0.07062 0.07055 1.03610 D9 -1.02488 -0.00043 0.00000 0.05327 0.05319 -0.97168 D10 1.90984 -0.00014 0.00000 -0.05354 -0.05389 1.85595 D11 -1.64401 -0.00013 0.00000 -0.08196 -0.08181 -1.72583 D12 0.16183 -0.00027 0.00000 -0.08966 -0.08972 0.07211 D13 0.05800 0.00024 0.00000 -0.02041 -0.02050 0.03751 D14 2.78733 0.00024 0.00000 -0.04884 -0.04842 2.73891 D15 -1.69001 0.00011 0.00000 -0.05653 -0.05633 -1.74634 D16 -2.61541 -0.00026 0.00000 -0.03878 -0.03924 -2.65465 D17 0.11392 -0.00026 0.00000 -0.06720 -0.06716 0.04676 D18 1.91976 -0.00039 0.00000 -0.07490 -0.07507 1.84470 D19 -1.88767 0.00027 0.00000 -0.02140 -0.02183 -1.90950 D20 1.05201 0.00082 0.00000 -0.00217 -0.00272 1.04928 D21 0.04139 -0.00084 0.00000 -0.04312 -0.04306 -0.00167 D22 2.98107 -0.00029 0.00000 -0.02389 -0.02395 2.95712 D23 2.71727 -0.00001 0.00000 0.00260 0.00258 2.71986 D24 -0.62623 0.00054 0.00000 0.02183 0.02169 -0.60454 D25 -1.21533 -0.00060 0.00000 -0.00407 -0.00344 -1.21878 D26 0.54916 -0.00034 0.00000 -0.01990 -0.01962 0.52954 D27 -3.02948 0.00020 0.00000 0.01794 0.01856 -3.01092 D28 0.74272 0.00041 0.00000 0.09635 0.09635 0.83907 D29 2.87946 0.00129 0.00000 0.11287 0.11275 2.99222 D30 -1.39003 0.00092 0.00000 0.10579 0.10555 -1.28448 D31 -1.39011 0.00002 0.00000 0.09320 0.09321 -1.29691 D32 0.74663 0.00090 0.00000 0.10973 0.10962 0.85625 D33 2.76032 0.00053 0.00000 0.10265 0.10241 2.86273 D34 2.88243 -0.00002 0.00000 0.09136 0.09144 2.97387 D35 -1.26401 0.00086 0.00000 0.10788 0.10785 -1.15616 D36 0.74968 0.00049 0.00000 0.10080 0.10064 0.85032 D37 -2.97166 0.00025 0.00000 0.01354 0.01344 -2.95822 D38 0.01809 -0.00004 0.00000 -0.00766 -0.00806 0.01003 D39 -0.02743 0.00046 0.00000 0.03026 0.03022 0.00279 D40 2.96231 0.00017 0.00000 0.00906 0.00872 2.97103 D41 -0.98991 -0.00076 0.00000 -0.04048 -0.04003 -1.02994 D42 -2.90749 -0.00051 0.00000 -0.03317 -0.03313 -2.94062 D43 0.60301 0.00018 0.00000 0.00869 0.00849 0.61150 D44 1.99691 -0.00085 0.00000 -0.06106 -0.06075 1.93616 D45 0.07934 -0.00061 0.00000 -0.05375 -0.05386 0.02548 D46 -2.69335 0.00008 0.00000 -0.01189 -0.01223 -2.70558 D47 -0.00582 0.00048 0.00000 0.02648 0.02627 0.02045 D48 1.19921 0.00028 0.00000 -0.00153 -0.00315 1.19605 D49 -0.53524 -0.00034 0.00000 -0.02163 -0.02158 -0.55682 D50 2.96539 0.00003 0.00000 0.01182 0.01075 2.97614 Item Value Threshold Converged? Maximum Force 0.005976 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.163565 0.001800 NO RMS Displacement 0.043242 0.001200 NO Predicted change in Energy=-7.661707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523088 -2.827363 -0.027776 2 6 0 1.575022 -3.031662 0.117853 3 6 0 -0.864342 -1.487727 0.012785 4 1 0 -0.545314 -3.370041 -0.984033 5 1 0 -0.640428 -3.453604 0.869402 6 1 0 -1.191768 -0.972003 -0.901368 7 1 0 -1.211489 -1.039420 0.955552 8 6 0 1.945394 -2.223430 -0.939890 9 1 0 2.366982 -2.677714 -1.850928 10 6 0 1.601269 -0.869279 -0.971008 11 1 0 1.762996 -0.310444 -1.906945 12 1 0 1.699897 -4.121272 0.047480 13 1 0 1.529254 -2.640896 1.145665 14 6 0 0.889059 -0.284167 0.057669 15 1 0 0.468865 0.722928 -0.072811 16 1 0 1.034092 -0.591382 1.104384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113058 0.000000 3 C 1.383013 2.888819 0.000000 4 H 1.099737 2.413396 2.153725 0.000000 5 H 1.100397 2.377201 2.156062 1.857754 0.000000 6 H 2.157002 3.596685 1.099479 2.485020 3.098055 7 H 2.153502 3.526389 1.100136 3.104444 2.482300 8 C 2.700016 1.381750 3.056708 2.742315 3.387232 9 H 3.420348 2.151413 3.915476 3.116455 4.128767 10 C 3.039189 2.421200 2.725722 3.295724 3.884720 11 H 3.884886 3.397082 3.460384 3.942233 4.833633 12 H 2.573233 1.098997 3.675879 2.582506 2.568747 13 H 2.371464 1.100541 2.888342 3.061225 2.333311 14 C 2.910207 2.832472 2.127201 3.558818 3.611588 15 H 3.686538 3.918787 2.582975 4.314079 4.422863 16 H 2.950628 2.687158 2.366236 3.817977 3.324386 6 7 8 9 10 6 H 0.000000 7 H 1.858248 0.000000 8 C 3.377772 3.867879 0.000000 9 H 4.059041 4.833818 1.101863 0.000000 10 C 2.795793 3.413530 1.397540 2.151979 0.000000 11 H 3.190529 4.191999 2.151275 2.443748 1.102012 12 H 4.379490 4.335732 2.153362 2.476452 3.409179 13 H 3.792033 3.180023 2.167253 3.111706 2.761180 14 C 2.392220 2.406014 2.423161 3.399422 1.381222 15 H 2.513364 2.643291 3.407784 4.281229 2.150400 16 H 3.020325 2.294672 2.770037 3.855288 2.169370 11 12 13 14 15 11 H 0.000000 12 H 4.283242 0.000000 13 H 3.847605 1.851119 0.000000 14 C 2.150387 3.921853 2.673528 0.000000 15 H 2.471170 4.999618 3.731544 1.099013 0.000000 16 H 3.111001 3.744391 2.108885 1.100466 1.852750 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 -1.459902 0.665245 0.276769 2 6 0 0.345850 1.415150 -0.524430 3 6 0 -1.452914 -0.716846 0.226782 4 1 0 -1.290664 1.180075 1.233707 5 1 0 -2.024395 1.241171 -0.471918 6 1 0 -1.313875 -1.303300 1.146344 7 1 0 -1.976331 -1.237921 -0.588581 8 6 0 1.239343 0.729793 0.276313 9 1 0 1.818159 1.276326 1.038136 10 6 0 1.271543 -0.667272 0.293385 11 1 0 1.872817 -1.166599 1.070284 12 1 0 0.214141 2.498980 -0.398895 13 1 0 0.053175 1.029184 -1.512641 14 6 0 0.421305 -1.416180 -0.496556 15 1 0 0.332370 -2.498757 -0.329381 16 1 0 0.123258 -1.078502 -1.500632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734477 3.8567376 2.4508753 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 142.1732715142 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) = 0.111742688382 A.U. after 14 cycles Convg = 0.7479D-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 -0.000355290 0.000316921 0.000247965 2 6 0.000421395 -0.000230836 0.000048060 3 6 0.000071087 -0.000261429 -0.000221227 4 1 -0.000041583 -0.000086114 0.000058546 5 1 0.000161640 0.000150736 0.000127917 6 1 0.000222152 -0.000148842 -0.000125999 7 1 -0.000162055 0.000086110 -0.000142701 8 6 -0.000116192 0.000240923 -0.000198754 9 1 0.000059065 0.000027425 0.000010764 10 6 0.000237083 -0.000033787 -0.000115799 11 1 -0.000139524 -0.000055275 -0.000084598 12 1 -0.000123600 -0.000012824 -0.000198097 13 1 -0.000220751 0.000211455 0.000185868 14 6 -0.000191152 0.000025694 0.000186795 15 1 0.000020935 0.000046697 0.000298381 16 1 0.000156791 -0.000276855 -0.000077119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421395 RMS 0.000178670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000358514 RMS 0.000084771 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 22 23 24 25 26 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10475 0.00159 0.00586 0.00744 0.01189 Eigenvalues --- 0.01212 0.01638 0.01882 0.02357 0.02746 Eigenvalues --- 0.02847 0.03248 0.03279 0.03561 0.04178 Eigenvalues --- 0.04461 0.04765 0.04952 0.05358 0.05691 Eigenvalues --- 0.06742 0.06972 0.08009 0.08734 0.08894 Eigenvalues --- 0.09529 0.10774 0.18238 0.32629 0.32981 Eigenvalues --- 0.37731 0.38608 0.38756 0.39626 0.39728 Eigenvalues --- 0.40665 0.40968 0.42407 0.43068 0.48919 Eigenvalues --- 0.54120 0.61728 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.64211 0.58195 -0.19302 -0.16517 -0.15086 R12 D16 D14 D46 D24 1 0.12727 -0.11789 0.11414 -0.10028 0.09908 RFO step: Lambda0=7.033231888D-08 Lambda=-1.77097124D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03101454 RMS(Int)= 0.00054772 Iteration 2 RMS(Cart)= 0.00065820 RMS(Int)= 0.00019643 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99310 0.00010 0.00000 0.01272 0.01273 4.00584 R2 2.61352 -0.00036 0.00000 -0.00129 -0.00129 2.61222 R3 2.07820 -0.00001 0.00000 -0.00017 -0.00017 2.07803 R4 2.07945 0.00000 0.00000 -0.00035 -0.00035 2.07910 R5 2.61113 0.00020 0.00000 0.00064 0.00071 2.61184 R6 2.07680 0.00001 0.00000 -0.00034 -0.00034 2.07647 R7 2.07972 0.00019 0.00000 0.00172 0.00167 2.08140 R8 2.07771 -0.00003 0.00000 0.00030 0.00030 2.07801 R9 2.07896 -0.00004 0.00000 0.00007 0.00007 2.07903 R10 4.01983 0.00000 0.00000 -0.01680 -0.01682 4.00300 R11 2.08222 0.00000 0.00000 -0.00015 -0.00015 2.08207 R12 2.64097 -0.00012 0.00000 -0.00078 -0.00068 2.64029 R13 2.08250 0.00002 0.00000 -0.00029 -0.00029 2.08221 R14 2.61013 0.00020 0.00000 0.00179 0.00183 2.61196 R15 3.98521 -0.00018 0.00000 -0.03616 -0.03626 3.94895 R16 2.07683 0.00000 0.00000 -0.00027 -0.00027 2.07657 R17 2.07958 -0.00003 0.00000 0.00074 0.00072 2.08031 A1 1.91413 0.00004 0.00000 0.00510 0.00418 1.91832 A2 1.60309 -0.00008 0.00000 -0.01759 -0.01718 1.58590 A3 1.56546 -0.00001 0.00000 0.00688 0.00723 1.57269 A4 2.09266 0.00001 0.00000 0.00180 0.00183 2.09449 A5 2.09559 -0.00002 0.00000 -0.00071 -0.00063 2.09495 A6 2.01082 0.00003 0.00000 0.00121 0.00119 2.01201 A7 1.72828 -0.00003 0.00000 0.00423 0.00395 1.73223 A8 1.77651 -0.00003 0.00000 -0.00355 -0.00326 1.77325 A9 1.55954 -0.00007 0.00000 -0.00862 -0.00873 1.55081 A10 2.09493 -0.00001 0.00000 0.00073 0.00076 2.09569 A11 2.11575 0.00001 0.00000 0.00033 0.00039 2.11614 A12 2.00046 0.00005 0.00000 0.00192 0.00185 2.00231 A13 2.09838 -0.00002 0.00000 -0.00443 -0.00441 2.09397 A14 2.09176 -0.00001 0.00000 0.00230 0.00237 2.09413 A15 1.92333 0.00004 0.00000 -0.00357 -0.00451 1.91883 A16 2.01240 0.00002 0.00000 -0.00052 -0.00053 2.01188 A17 1.56842 0.00002 0.00000 0.01884 0.01923 1.58765 A18 1.58225 -0.00005 0.00000 -0.00869 -0.00828 1.57397 A19 2.08786 0.00005 0.00000 0.00179 0.00182 2.08969 A20 2.11509 -0.00006 0.00000 -0.00099 -0.00107 2.11402 A21 2.06609 0.00001 0.00000 -0.00014 -0.00012 2.06598 A22 2.06478 -0.00002 0.00000 0.00143 0.00146 2.06624 A23 2.11865 0.00000 0.00000 -0.00396 -0.00407 2.11457 A24 2.08676 0.00001 0.00000 0.00181 0.00187 2.08863 A25 1.91405 0.00001 0.00000 -0.00128 -0.00136 1.91269 A26 1.74125 -0.00007 0.00000 -0.00774 -0.00815 1.73310 A27 1.77299 0.00002 0.00000 0.00174 0.00207 1.77505 A28 1.54154 0.00005 0.00000 0.01119 0.01122 1.55276 A29 2.09084 0.00003 0.00000 0.00284 0.00289 2.09373 A30 2.12018 0.00002 0.00000 -0.00423 -0.00418 2.11600 A31 2.00329 -0.00006 0.00000 -0.00056 -0.00063 2.00266 A32 1.89745 0.00004 0.00000 0.01395 0.01394 1.91138 D1 -0.96337 0.00007 0.00000 0.05562 0.05570 -0.90767 D2 -3.11747 0.00009 0.00000 0.05450 0.05456 -3.06291 D3 1.15793 0.00006 0.00000 0.05477 0.05485 1.21278 D4 1.17932 0.00005 0.00000 0.05113 0.05118 1.23049 D5 -0.97478 0.00008 0.00000 0.05000 0.05004 -0.92475 D6 -2.98257 0.00005 0.00000 0.05028 0.05032 -2.93224 D7 -3.09299 0.00008 0.00000 0.05240 0.05239 -3.04060 D8 1.03610 0.00010 0.00000 0.05128 0.05125 1.08735 D9 -0.97168 0.00007 0.00000 0.05155 0.05154 -0.92015 D10 1.85595 -0.00010 0.00000 -0.05172 -0.05184 1.80411 D11 -1.72583 -0.00010 0.00000 -0.05868 -0.05856 -1.78438 D12 0.07211 -0.00014 0.00000 -0.07086 -0.07082 0.00129 D13 0.03751 -0.00003 0.00000 -0.03393 -0.03393 0.00357 D14 2.73891 -0.00003 0.00000 -0.04088 -0.04065 2.69826 D15 -1.74634 -0.00007 0.00000 -0.05306 -0.05291 -1.79925 D16 -2.65465 -0.00008 0.00000 -0.04006 -0.04030 -2.69494 D17 0.04676 -0.00009 0.00000 -0.04702 -0.04701 -0.00025 D18 1.84470 -0.00013 0.00000 -0.05920 -0.05927 1.78542 D19 -1.90950 -0.00003 0.00000 -0.00838 -0.00855 -1.91805 D20 1.04928 -0.00002 0.00000 -0.00418 -0.00446 1.04483 D21 -0.00167 -0.00009 0.00000 -0.00959 -0.00958 -0.01125 D22 2.95712 -0.00007 0.00000 -0.00539 -0.00549 2.95163 D23 2.71986 0.00006 0.00000 -0.00084 -0.00072 2.71914 D24 -0.60454 0.00008 0.00000 0.00336 0.00338 -0.60116 D25 -1.21878 0.00003 0.00000 0.00950 0.00992 -1.20885 D26 0.52954 -0.00005 0.00000 0.00920 0.00924 0.53878 D27 -3.01092 0.00008 0.00000 0.01727 0.01743 -2.99349 D28 0.83907 0.00015 0.00000 0.06623 0.06616 0.90522 D29 2.99222 0.00017 0.00000 0.06711 0.06705 3.05927 D30 -1.28448 0.00012 0.00000 0.06903 0.06898 -1.21551 D31 -1.29691 0.00015 0.00000 0.06371 0.06364 -1.23326 D32 0.85625 0.00017 0.00000 0.06458 0.06454 0.92079 D33 2.86273 0.00012 0.00000 0.06650 0.06646 2.92920 D34 2.97387 0.00012 0.00000 0.06403 0.06405 3.03792 D35 -1.15616 0.00015 0.00000 0.06491 0.06494 -1.09122 D36 0.85032 0.00010 0.00000 0.06683 0.06687 0.91719 D37 -2.95822 0.00003 0.00000 -0.00577 -0.00564 -2.96385 D38 0.01003 -0.00002 0.00000 -0.01034 -0.01030 -0.00027 D39 0.00279 0.00006 0.00000 -0.00142 -0.00140 0.00139 D40 2.97103 0.00000 0.00000 -0.00599 -0.00606 2.96497 D41 -1.02994 -0.00002 0.00000 -0.01499 -0.01472 -1.04466 D42 -2.94062 -0.00002 0.00000 -0.01303 -0.01288 -2.95350 D43 0.61150 0.00001 0.00000 -0.00741 -0.00734 0.60416 D44 1.93616 -0.00008 0.00000 -0.01966 -0.01950 1.91666 D45 0.02548 -0.00008 0.00000 -0.01770 -0.01766 0.00782 D46 -2.70558 -0.00006 0.00000 -0.01208 -0.01211 -2.71770 D47 0.02045 0.00004 0.00000 -0.01766 -0.01773 0.00271 D48 1.19605 -0.00005 0.00000 0.01138 0.01091 1.20697 D49 -0.55682 -0.00001 0.00000 0.01393 0.01394 -0.54287 D50 2.97614 -0.00001 0.00000 0.01848 0.01838 2.99453 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.105890 0.001800 NO RMS Displacement 0.031019 0.001200 NO Predicted change in Energy=-9.685422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524574 -2.823480 -0.003374 2 6 0 1.581910 -3.034957 0.104054 3 6 0 -0.863166 -1.483315 -0.015465 4 1 0 -0.552239 -3.406095 -0.935586 5 1 0 -0.632730 -3.410428 0.920890 6 1 0 -1.163396 -1.000966 -0.956956 7 1 0 -1.241205 -1.003440 0.899517 8 6 0 1.941346 -2.217308 -0.950709 9 1 0 2.355404 -2.661601 -1.869998 10 6 0 1.598393 -0.862937 -0.964020 11 1 0 1.754085 -0.292246 -1.893622 12 1 0 1.699119 -4.124348 0.021042 13 1 0 1.545468 -2.652891 1.136449 14 6 0 0.887942 -0.294902 0.076673 15 1 0 0.475589 0.718181 -0.028904 16 1 0 1.034450 -0.626743 1.116042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119797 0.000000 3 C 1.382329 2.898322 0.000000 4 H 1.099648 2.402746 2.154155 0.000000 5 H 1.100213 2.390153 2.154908 1.858225 0.000000 6 H 2.153827 3.577648 1.099638 2.481657 3.100552 7 H 2.154372 3.567885 1.100176 3.100812 2.482799 8 C 2.710286 1.382124 3.046098 2.762500 3.398865 9 H 3.435806 2.152804 3.897029 3.143530 4.156770 10 C 3.045252 2.420480 2.709962 3.330718 3.875629 11 H 3.895186 3.397472 3.434548 3.991619 4.831296 12 H 2.576367 1.098819 3.679904 2.549439 2.599409 13 H 2.369255 1.101427 2.914847 3.043193 2.316220 14 C 2.897467 2.826701 2.118299 3.574677 3.568143 15 H 3.680263 3.915056 2.576631 4.346051 4.379029 16 H 2.917070 2.668956 2.369592 3.801521 3.250612 6 7 8 9 10 6 H 0.000000 7 H 1.858105 0.000000 8 C 3.334509 3.876266 0.000000 9 H 3.996662 4.832733 1.101786 0.000000 10 C 2.765245 3.399386 1.397181 2.151524 0.000000 11 H 3.145048 4.156824 2.151747 2.444583 1.101857 12 H 4.348102 4.376904 2.154014 2.479187 3.408415 13 H 3.801203 3.246902 2.168566 3.113646 2.760200 14 C 2.403103 2.390055 2.420912 3.397681 1.382189 15 H 2.550102 2.602561 3.408117 4.283253 2.152920 16 H 3.044321 2.316762 2.761126 3.847337 2.168058 11 12 13 14 15 11 H 0.000000 12 H 4.284153 0.000000 13 H 3.846751 1.852816 0.000000 14 C 2.152272 3.914813 2.667503 0.000000 15 H 2.476427 4.994958 3.723817 1.098872 0.000000 16 H 3.112530 3.724789 2.089696 1.100850 1.852579 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 -1.453185 0.695526 0.252994 2 6 0 0.388620 1.412258 -0.513551 3 6 0 -1.457613 -0.686795 0.251742 4 1 0 -1.294645 1.244084 1.192768 5 1 0 -1.995880 1.248614 -0.528060 6 1 0 -1.305907 -1.237546 1.191350 7 1 0 -2.004272 -1.234170 -0.530518 8 6 0 1.256881 0.694852 0.287523 9 1 0 1.845911 1.216390 1.058870 10 6 0 1.252068 -0.702320 0.287536 11 1 0 1.836368 -1.228174 1.059650 12 1 0 0.279108 2.496634 -0.373776 13 1 0 0.092618 1.043797 -1.508419 14 6 0 0.378912 -1.414427 -0.513057 15 1 0 0.265152 -2.498304 -0.372390 16 1 0 0.087449 -1.045893 -1.508598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778356 3.8594542 2.4565001 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 142.2151190872 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) = 0.111657346787 A.U. after 14 cycles Convg = 0.1855D-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 0.000308462 -0.000738504 0.000036788 2 6 -0.000096165 0.000182601 0.000080514 3 6 -0.000240917 0.000656009 0.000046499 4 1 -0.000032114 -0.000040952 0.000009982 5 1 -0.000040098 0.000001410 0.000007211 6 1 0.000061183 0.000101142 -0.000017930 7 1 -0.000037639 0.000052727 0.000047755 8 6 0.000055604 -0.000389180 0.000315282 9 1 0.000007729 -0.000126391 0.000065859 10 6 -0.000217029 0.000357113 0.000129204 11 1 0.000025428 0.000057010 0.000068143 12 1 0.000073718 0.000029892 -0.000069557 13 1 0.000098204 -0.000172766 -0.000416726 14 6 0.000163247 0.000009145 -0.000257892 15 1 -0.000086697 -0.000016629 0.000013166 16 1 -0.000042917 0.000037373 -0.000058298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738504 RMS 0.000204792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000753553 RMS 0.000114269 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 19 20 23 24 25 26 28 29 30 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10257 0.00162 0.00449 0.00745 0.01179 Eigenvalues --- 0.01281 0.01637 0.01927 0.02360 0.02736 Eigenvalues --- 0.02857 0.03244 0.03327 0.03595 0.04201 Eigenvalues --- 0.04427 0.04749 0.04921 0.05355 0.05664 Eigenvalues --- 0.06744 0.06993 0.07977 0.08774 0.08910 Eigenvalues --- 0.09612 0.10731 0.18246 0.32671 0.33130 Eigenvalues --- 0.37791 0.38609 0.38756 0.39633 0.39732 Eigenvalues --- 0.40665 0.40968 0.42407 0.43189 0.49031 Eigenvalues --- 0.54655 0.61881 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 0.64184 0.58325 -0.19132 -0.16300 -0.15275 R12 D16 D14 D24 D26 1 0.12819 -0.12087 0.11236 0.10166 -0.09907 RFO step: Lambda0=3.230574835D-08 Lambda=-5.46089343D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185486 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00584 -0.00002 0.00000 -0.00066 -0.00066 4.00518 R2 2.61222 0.00075 0.00000 0.00096 0.00096 2.61318 R3 2.07803 0.00001 0.00000 -0.00005 -0.00005 2.07799 R4 2.07910 0.00001 0.00000 0.00002 0.00002 2.07912 R5 2.61184 -0.00035 0.00000 -0.00054 -0.00054 2.61130 R6 2.07647 -0.00002 0.00000 0.00013 0.00013 2.07660 R7 2.08140 -0.00039 0.00000 -0.00118 -0.00118 2.08021 R8 2.07801 0.00004 0.00000 -0.00003 -0.00003 2.07799 R9 2.07903 0.00008 0.00000 0.00007 0.00007 2.07910 R10 4.00300 -0.00006 0.00000 0.00226 0.00226 4.00527 R11 2.08207 0.00000 0.00000 0.00011 0.00011 2.08218 R12 2.64029 0.00041 0.00000 0.00057 0.00057 2.64086 R13 2.08221 -0.00002 0.00000 0.00001 0.00001 2.08222 R14 2.61196 -0.00022 0.00000 -0.00061 -0.00061 2.61135 R15 3.94895 0.00014 0.00000 0.01104 0.01103 3.95999 R16 2.07657 0.00002 0.00000 0.00002 0.00002 2.07658 R17 2.08031 -0.00004 0.00000 -0.00021 -0.00021 2.08010 A1 1.91832 -0.00008 0.00000 0.00049 0.00049 1.91881 A2 1.58590 0.00004 0.00000 -0.00004 -0.00004 1.58586 A3 1.57269 0.00006 0.00000 0.00090 0.00090 1.57359 A4 2.09449 0.00001 0.00000 0.00012 0.00012 2.09461 A5 2.09495 0.00000 0.00000 -0.00062 -0.00062 2.09433 A6 2.01201 -0.00001 0.00000 -0.00008 -0.00008 2.01193 A7 1.73223 0.00009 0.00000 0.00160 0.00159 1.73383 A8 1.77325 0.00000 0.00000 0.00069 0.00070 1.77395 A9 1.55081 -0.00001 0.00000 0.00012 0.00013 1.55094 A10 2.09569 -0.00003 0.00000 -0.00129 -0.00129 2.09440 A11 2.11614 -0.00005 0.00000 0.00005 0.00005 2.11618 A12 2.00231 0.00005 0.00000 0.00031 0.00031 2.00262 A13 2.09397 0.00005 0.00000 0.00064 0.00064 2.09461 A14 2.09413 0.00001 0.00000 0.00015 0.00015 2.09428 A15 1.91883 -0.00006 0.00000 0.00019 0.00018 1.91901 A16 2.01188 -0.00003 0.00000 0.00001 0.00001 2.01189 A17 1.58765 -0.00005 0.00000 -0.00197 -0.00197 1.58568 A18 1.57397 0.00004 0.00000 -0.00017 -0.00017 1.57380 A19 2.08969 -0.00018 0.00000 -0.00149 -0.00149 2.08819 A20 2.11402 0.00006 0.00000 0.00110 0.00110 2.11512 A21 2.06598 0.00011 0.00000 0.00033 0.00033 2.06631 A22 2.06624 0.00008 0.00000 0.00000 0.00000 2.06623 A23 2.11457 -0.00004 0.00000 0.00072 0.00072 2.11529 A24 2.08863 -0.00004 0.00000 -0.00054 -0.00054 2.08809 A25 1.91269 0.00009 0.00000 -0.00210 -0.00210 1.91059 A26 1.73310 0.00011 0.00000 0.00071 0.00071 1.73381 A27 1.77505 -0.00009 0.00000 -0.00087 -0.00087 1.77418 A28 1.55276 -0.00005 0.00000 -0.00183 -0.00183 1.55093 A29 2.09373 0.00005 0.00000 0.00058 0.00058 2.09431 A30 2.11600 -0.00008 0.00000 0.00038 0.00038 2.11638 A31 2.00266 0.00004 0.00000 -0.00022 -0.00022 2.00243 A32 1.91138 0.00000 0.00000 -0.00122 -0.00122 1.91016 D1 -0.90767 0.00002 0.00000 0.00314 0.00314 -0.90453 D2 -3.06291 0.00003 0.00000 0.00373 0.00373 -3.05918 D3 1.21278 -0.00002 0.00000 0.00334 0.00334 1.21612 D4 1.23049 0.00003 0.00000 0.00338 0.00338 1.23387 D5 -0.92475 0.00004 0.00000 0.00397 0.00397 -0.92078 D6 -2.93224 -0.00001 0.00000 0.00358 0.00358 -2.92867 D7 -3.04060 0.00002 0.00000 0.00331 0.00331 -3.03728 D8 1.08735 0.00003 0.00000 0.00390 0.00390 1.09125 D9 -0.92015 -0.00002 0.00000 0.00351 0.00351 -0.91664 D10 1.80411 -0.00005 0.00000 -0.00345 -0.00345 1.80066 D11 -1.78438 0.00001 0.00000 -0.00140 -0.00140 -1.78578 D12 0.00129 0.00002 0.00000 -0.00141 -0.00141 -0.00012 D13 0.00357 -0.00005 0.00000 -0.00379 -0.00379 -0.00022 D14 2.69826 0.00001 0.00000 -0.00175 -0.00175 2.69652 D15 -1.79925 0.00002 0.00000 -0.00176 -0.00176 -1.80101 D16 -2.69494 -0.00004 0.00000 -0.00229 -0.00229 -2.69723 D17 -0.00025 0.00002 0.00000 -0.00024 -0.00024 -0.00049 D18 1.78542 0.00004 0.00000 -0.00026 -0.00026 1.78517 D19 -1.91805 -0.00002 0.00000 -0.00126 -0.00126 -1.91931 D20 1.04483 0.00000 0.00000 -0.00161 -0.00161 1.04322 D21 -0.01125 0.00003 0.00000 0.00017 0.00017 -0.01108 D22 2.95163 0.00005 0.00000 -0.00018 -0.00018 2.95145 D23 2.71914 -0.00005 0.00000 -0.00241 -0.00241 2.71673 D24 -0.60116 -0.00003 0.00000 -0.00276 -0.00276 -0.60392 D25 -1.20885 -0.00007 0.00000 0.00084 0.00084 -1.20802 D26 0.53878 0.00003 0.00000 0.00279 0.00279 0.54157 D27 -2.99349 -0.00006 0.00000 -0.00001 -0.00002 -2.99350 D28 0.90522 -0.00005 0.00000 -0.00068 -0.00068 0.90454 D29 3.05927 0.00001 0.00000 -0.00009 -0.00010 3.05917 D30 -1.21551 0.00003 0.00000 -0.00079 -0.00079 -1.21630 D31 -1.23326 -0.00007 0.00000 -0.00056 -0.00056 -1.23382 D32 0.92079 0.00000 0.00000 0.00003 0.00003 0.92081 D33 2.92920 0.00002 0.00000 -0.00067 -0.00067 2.92852 D34 3.03792 -0.00004 0.00000 -0.00055 -0.00055 3.03737 D35 -1.09122 0.00003 0.00000 0.00004 0.00004 -1.09118 D36 0.91719 0.00005 0.00000 -0.00066 -0.00066 0.91653 D37 -2.96385 -0.00001 0.00000 -0.00123 -0.00124 -2.96509 D38 -0.00027 0.00001 0.00000 -0.00016 -0.00016 -0.00044 D39 0.00139 -0.00002 0.00000 -0.00176 -0.00177 -0.00037 D40 2.96497 0.00000 0.00000 -0.00069 -0.00069 2.96428 D41 -1.04466 -0.00001 0.00000 0.00208 0.00208 -1.04258 D42 -2.95350 0.00000 0.00000 0.00244 0.00244 -2.95106 D43 0.60416 -0.00003 0.00000 0.00042 0.00042 0.60458 D44 1.91666 0.00002 0.00000 0.00322 0.00322 1.91988 D45 0.00782 0.00004 0.00000 0.00358 0.00358 0.01141 D46 -2.71770 0.00001 0.00000 0.00156 0.00156 -2.71614 D47 0.00271 -0.00002 0.00000 -0.00293 -0.00293 -0.00022 D48 1.20697 0.00010 0.00000 0.00113 0.00113 1.20809 D49 -0.54287 0.00002 0.00000 0.00139 0.00139 -0.54149 D50 2.99453 -0.00002 0.00000 -0.00071 -0.00071 2.99382 Item Value Threshold Converged? Maximum Force 0.000754 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.007723 0.001800 NO RMS Displacement 0.001855 0.001200 NO Predicted change in Energy=-2.714197D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524796 -2.824103 -0.001829 2 6 0 1.581447 -3.035943 0.102742 3 6 0 -0.863852 -1.483544 -0.015119 4 1 0 -0.553965 -3.408078 -0.933117 5 1 0 -0.632715 -3.409626 0.923375 6 1 0 -1.162536 -1.001066 -0.957017 7 1 0 -1.241935 -1.002761 0.899413 8 6 0 1.941790 -2.216947 -0.950291 9 1 0 2.356438 -2.661453 -1.869280 10 6 0 1.599284 -0.862148 -0.963438 11 1 0 1.757490 -0.290816 -1.892229 12 1 0 1.699261 -4.125125 0.016955 13 1 0 1.546371 -2.656249 1.135392 14 6 0 0.887734 -0.293610 0.075798 15 1 0 0.474053 0.718831 -0.030838 16 1 0 1.032328 -0.624837 1.115514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119450 0.000000 3 C 1.382836 2.898849 0.000000 4 H 1.099624 2.402389 2.154665 0.000000 5 H 1.100222 2.390730 2.154992 1.858162 0.000000 6 H 2.154660 3.576766 1.099622 2.482868 3.101249 7 H 2.154951 3.569314 1.100213 3.101132 2.482886 8 C 2.711506 1.381839 3.046975 2.765481 3.400174 9 H 3.437344 2.151680 3.898160 3.147110 4.158572 10 C 3.047240 2.421248 2.711546 3.334540 3.877051 11 H 3.898715 3.398032 3.437670 3.997504 4.834013 12 H 2.576710 1.098889 3.680832 2.548297 2.602239 13 H 2.368793 1.100801 2.916862 3.042267 2.315371 14 C 2.899080 2.828843 2.119496 3.577194 3.569273 15 H 3.681157 3.916949 2.576953 4.347678 4.379453 16 H 2.917166 2.672203 2.368799 3.802584 3.250282 6 7 8 9 10 6 H 0.000000 7 H 1.858129 0.000000 8 C 3.333954 3.877081 0.000000 9 H 3.996534 4.833758 1.101844 0.000000 10 C 2.765318 3.400369 1.397485 2.152052 0.000000 11 H 3.147320 4.158928 2.152021 2.445237 1.101863 12 H 4.347211 4.379329 2.153027 2.476307 3.408545 13 H 3.802102 3.250286 2.167813 3.111959 2.761645 14 C 2.402251 2.390968 2.421388 3.398103 1.381865 15 H 2.548387 2.602664 3.408583 4.283638 2.152993 16 H 3.042098 2.315556 2.762152 3.848385 2.167902 11 12 13 14 15 11 H 0.000000 12 H 4.283724 0.000000 13 H 3.847899 1.852532 0.000000 14 C 2.151653 3.916956 2.671817 0.000000 15 H 2.476160 4.996731 3.728420 1.098881 0.000000 16 H 3.111904 3.728759 2.095535 1.100740 1.852360 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 -1.456779 0.690276 0.251960 2 6 0 0.382599 1.414665 -0.512252 3 6 0 -1.455518 -0.692560 0.252113 4 1 0 -1.302273 1.240541 1.191380 5 1 0 -2.001657 1.239746 -0.530139 6 1 0 -1.299800 -1.242327 1.191622 7 1 0 -1.999790 -1.243140 -0.529614 8 6 0 1.254488 0.699823 0.286679 9 1 0 1.841941 1.224196 1.057387 10 6 0 1.255804 -0.697661 0.286518 11 1 0 1.844565 -1.221039 1.056931 12 1 0 0.270245 2.498524 -0.370184 13 1 0 0.088509 1.047524 -1.507482 14 6 0 0.384989 -1.414178 -0.512128 15 1 0 0.274663 -2.498205 -0.369823 16 1 0 0.090099 -1.048010 -1.507412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760676 3.8579327 2.4537596 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 142.1961009632 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) = 0.111654675409 A.U. after 11 cycles Convg = 0.6412D-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 -0.000032457 -0.000012458 0.000008360 2 6 0.000057683 0.000020590 -0.000001066 3 6 -0.000061889 -0.000004557 0.000000651 4 1 0.000019087 0.000000137 -0.000008406 5 1 -0.000006250 0.000004129 0.000000970 6 1 0.000007144 0.000004982 -0.000012581 7 1 0.000015650 0.000006435 0.000009109 8 6 -0.000005687 -0.000040630 0.000051158 9 1 0.000002466 0.000000919 0.000000168 10 6 -0.000047415 0.000061000 0.000023048 11 1 -0.000011809 -0.000005830 0.000001339 12 1 -0.000007729 0.000003223 -0.000001213 13 1 -0.000005822 0.000000443 -0.000027924 14 6 0.000090751 -0.000003522 -0.000035240 15 1 -0.000013756 0.000002276 -0.000009854 16 1 0.000000033 -0.000037137 0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090751 RMS 0.000026224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064742 RMS 0.000011221 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 19 20 23 24 25 26 28 29 30 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10362 0.00131 0.00632 0.00745 0.01131 Eigenvalues --- 0.01246 0.01633 0.01987 0.02354 0.02751 Eigenvalues --- 0.02854 0.03219 0.03318 0.03589 0.04221 Eigenvalues --- 0.04412 0.04730 0.04891 0.05347 0.05630 Eigenvalues --- 0.06734 0.07000 0.07981 0.08785 0.08917 Eigenvalues --- 0.09596 0.10717 0.18242 0.32672 0.33181 Eigenvalues --- 0.37826 0.38610 0.38756 0.39637 0.39735 Eigenvalues --- 0.40665 0.40968 0.42406 0.43276 0.49085 Eigenvalues --- 0.54958 0.61932 Eigenvectors required to have negative eigenvalues: R10 R1 R2 R14 R5 1 -0.64333 -0.57787 0.19064 0.16364 0.15330 D16 R12 D14 D43 D46 1 0.13026 -0.12944 -0.10787 0.10059 0.09787 RFO step: Lambda0=3.438659966D-08 Lambda=-8.41793520D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023990 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00518 0.00003 0.00000 -0.00027 -0.00027 4.00491 R2 2.61318 0.00001 0.00000 0.00016 0.00016 2.61334 R3 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R4 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R5 2.61130 -0.00004 0.00000 0.00004 0.00004 2.61133 R6 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R7 2.08021 -0.00003 0.00000 -0.00007 -0.00007 2.08015 R8 2.07799 0.00001 0.00000 0.00002 0.00002 2.07800 R9 2.07910 0.00001 0.00000 0.00000 0.00000 2.07910 R10 4.00527 0.00002 0.00000 -0.00042 -0.00042 4.00484 R11 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R12 2.64086 0.00003 0.00000 0.00003 0.00003 2.64089 R13 2.08222 -0.00001 0.00000 -0.00003 -0.00003 2.08219 R14 2.61135 -0.00006 0.00000 -0.00001 -0.00001 2.61133 R15 3.95999 -0.00001 0.00000 -0.00145 -0.00145 3.95854 R16 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R17 2.08010 0.00001 0.00000 -0.00001 -0.00001 2.08009 A1 1.91881 0.00000 0.00000 0.00001 0.00001 1.91882 A2 1.58586 -0.00001 0.00000 -0.00006 -0.00006 1.58580 A3 1.57359 0.00000 0.00000 0.00022 0.00022 1.57382 A4 2.09461 0.00000 0.00000 -0.00007 -0.00007 2.09454 A5 2.09433 0.00000 0.00000 -0.00006 -0.00006 2.09427 A6 2.01193 0.00000 0.00000 0.00006 0.00006 2.01199 A7 1.73383 -0.00001 0.00000 -0.00013 -0.00013 1.73370 A8 1.77395 0.00000 0.00000 0.00002 0.00002 1.77397 A9 1.55094 0.00001 0.00000 0.00007 0.00007 1.55101 A10 2.09440 0.00000 0.00000 0.00004 0.00004 2.09444 A11 2.11618 0.00000 0.00000 -0.00006 -0.00006 2.11612 A12 2.00262 0.00000 0.00000 0.00004 0.00004 2.00266 A13 2.09461 0.00000 0.00000 -0.00006 -0.00006 2.09454 A14 2.09428 0.00000 0.00000 -0.00001 -0.00001 2.09427 A15 1.91901 -0.00001 0.00000 -0.00012 -0.00012 1.91889 A16 2.01189 0.00000 0.00000 0.00010 0.00010 2.01199 A17 1.58568 -0.00001 0.00000 0.00005 0.00005 1.58573 A18 1.57380 0.00000 0.00000 0.00003 0.00003 1.57383 A19 2.08819 0.00000 0.00000 0.00004 0.00004 2.08823 A20 2.11512 0.00001 0.00000 -0.00008 -0.00008 2.11504 A21 2.06631 -0.00001 0.00000 0.00004 0.00004 2.06635 A22 2.06623 0.00000 0.00000 0.00007 0.00007 2.06631 A23 2.11529 -0.00001 0.00000 -0.00015 -0.00015 2.11514 A24 2.08809 0.00000 0.00000 0.00007 0.00007 2.08816 A25 1.91059 0.00000 0.00000 0.00018 0.00018 1.91077 A26 1.73381 0.00000 0.00000 -0.00005 -0.00005 1.73376 A27 1.77418 -0.00001 0.00000 -0.00018 -0.00018 1.77401 A28 1.55093 0.00000 0.00000 0.00017 0.00017 1.55110 A29 2.09431 0.00000 0.00000 0.00003 0.00003 2.09434 A30 2.11638 0.00000 0.00000 -0.00016 -0.00016 2.11621 A31 2.00243 0.00001 0.00000 0.00016 0.00016 2.00259 A32 1.91016 0.00000 0.00000 0.00033 0.00033 1.91049 D1 -0.90453 0.00000 0.00000 -0.00031 -0.00031 -0.90484 D2 -3.05918 0.00000 0.00000 -0.00031 -0.00031 -3.05949 D3 1.21612 0.00000 0.00000 -0.00037 -0.00037 1.21575 D4 1.23387 0.00000 0.00000 -0.00041 -0.00041 1.23346 D5 -0.92078 0.00000 0.00000 -0.00042 -0.00042 -0.92119 D6 -2.92867 0.00000 0.00000 -0.00047 -0.00047 -2.92914 D7 -3.03728 0.00000 0.00000 -0.00034 -0.00034 -3.03763 D8 1.09125 0.00000 0.00000 -0.00035 -0.00035 1.09091 D9 -0.91664 0.00000 0.00000 -0.00040 -0.00040 -0.91704 D10 1.80066 -0.00001 0.00000 0.00013 0.00013 1.80079 D11 -1.78578 0.00001 0.00000 0.00023 0.00023 -1.78556 D12 -0.00012 0.00001 0.00000 0.00018 0.00018 0.00006 D13 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00001 D14 2.69652 0.00002 0.00000 0.00033 0.00033 2.69685 D15 -1.80101 0.00001 0.00000 0.00029 0.00029 -1.80072 D16 -2.69723 -0.00001 0.00000 0.00039 0.00039 -2.69684 D17 -0.00049 0.00001 0.00000 0.00049 0.00049 -0.00001 D18 1.78517 0.00001 0.00000 0.00044 0.00044 1.78561 D19 -1.91931 0.00000 0.00000 -0.00001 -0.00001 -1.91932 D20 1.04322 0.00000 0.00000 0.00002 0.00002 1.04324 D21 -0.01108 0.00000 0.00000 -0.00006 -0.00006 -0.01114 D22 2.95145 -0.00001 0.00000 -0.00002 -0.00002 2.95143 D23 2.71673 0.00000 0.00000 0.00000 0.00000 2.71673 D24 -0.60392 0.00000 0.00000 0.00003 0.00003 -0.60389 D25 -1.20802 0.00000 0.00000 -0.00005 -0.00005 -1.20807 D26 0.54157 -0.00001 0.00000 -0.00016 -0.00016 0.54140 D27 -2.99350 0.00000 0.00000 -0.00011 -0.00011 -2.99361 D28 0.90454 0.00000 0.00000 0.00011 0.00011 0.90465 D29 3.05917 0.00000 0.00000 0.00007 0.00007 3.05924 D30 -1.21630 0.00001 0.00000 0.00025 0.00025 -1.21605 D31 -1.23382 0.00000 0.00000 0.00019 0.00019 -1.23363 D32 0.92081 0.00000 0.00000 0.00015 0.00015 0.92096 D33 2.92852 0.00001 0.00000 0.00033 0.00033 2.92886 D34 3.03737 0.00000 0.00000 0.00009 0.00009 3.03746 D35 -1.09118 0.00000 0.00000 0.00005 0.00005 -1.09113 D36 0.91653 0.00000 0.00000 0.00023 0.00023 0.91677 D37 -2.96509 0.00000 0.00000 0.00027 0.00027 -2.96482 D38 -0.00044 0.00000 0.00000 0.00024 0.00024 -0.00020 D39 -0.00037 0.00000 0.00000 0.00030 0.00030 -0.00007 D40 2.96428 0.00000 0.00000 0.00027 0.00027 2.96455 D41 -1.04258 -0.00001 0.00000 -0.00037 -0.00037 -1.04296 D42 -2.95106 0.00000 0.00000 -0.00014 -0.00014 -2.95120 D43 0.60458 -0.00001 0.00000 -0.00024 -0.00024 0.60434 D44 1.91988 -0.00001 0.00000 -0.00041 -0.00041 1.91947 D45 0.01141 0.00000 0.00000 -0.00017 -0.00017 0.01123 D46 -2.71614 -0.00001 0.00000 -0.00028 -0.00028 -2.71641 D47 -0.00022 0.00000 0.00000 0.00027 0.00027 0.00006 D48 1.20809 0.00001 0.00000 -0.00008 -0.00008 1.20801 D49 -0.54149 0.00000 0.00000 -0.00012 -0.00012 -0.54160 D50 2.99382 -0.00001 0.00000 -0.00019 -0.00019 2.99363 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001005 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-2.489584D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1195 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,5) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0996 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,14) 2.1195 -DE/DX = 0.0 ! ! R11 R(8,9) 1.1018 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3975 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1019 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3819 -DE/DX = -0.0001 ! ! R15 R(13,16) 2.0955 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.9396 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.8633 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.1601 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0125 -DE/DX = 0.0 ! ! A5 A(3,1,5) 119.9965 -DE/DX = 0.0 ! ! A6 A(4,1,5) 115.275 -DE/DX = 0.0 ! ! A7 A(1,2,8) 99.3409 -DE/DX = 0.0 ! ! A8 A(1,2,12) 101.6398 -DE/DX = 0.0 ! ! A9 A(1,2,13) 88.8622 -DE/DX = 0.0 ! ! A10 A(8,2,12) 120.0 -DE/DX = 0.0 ! ! A11 A(8,2,13) 121.2484 -DE/DX = 0.0 ! ! A12 A(12,2,13) 114.7418 -DE/DX = 0.0 ! ! A13 A(1,3,6) 120.0121 -DE/DX = 0.0 ! ! A14 A(1,3,7) 119.9934 -DE/DX = 0.0 ! ! A15 A(1,3,14) 109.9511 -DE/DX = 0.0 ! ! A16 A(6,3,7) 115.2726 -DE/DX = 0.0 ! ! A17 A(6,3,14) 90.8528 -DE/DX = 0.0 ! ! A18 A(7,3,14) 90.172 -DE/DX = 0.0 ! ! A19 A(2,8,9) 119.6446 -DE/DX = 0.0 ! ! A20 A(2,8,10) 121.1874 -DE/DX = 0.0 ! ! A21 A(9,8,10) 118.3908 -DE/DX = 0.0 ! ! A22 A(8,10,11) 118.3865 -DE/DX = 0.0 ! ! A23 A(8,10,14) 121.1973 -DE/DX = 0.0 ! ! A24 A(11,10,14) 119.6386 -DE/DX = 0.0 ! ! A25 A(2,13,16) 109.4685 -DE/DX = 0.0 ! ! A26 A(3,14,10) 99.34 -DE/DX = 0.0 ! ! A27 A(3,14,15) 101.6532 -DE/DX = 0.0 ! ! A28 A(3,14,16) 88.8618 -DE/DX = 0.0 ! ! A29 A(10,14,15) 119.9953 -DE/DX = 0.0 ! ! A30 A(10,14,16) 121.2595 -DE/DX = 0.0 ! ! A31 A(15,14,16) 114.7308 -DE/DX = 0.0 ! ! A32 A(13,16,14) 109.4442 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -51.8256 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) -175.2779 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 69.6784 -DE/DX = 0.0 ! ! D4 D(4,1,2,8) 70.6957 -DE/DX = 0.0 ! ! D5 D(4,1,2,12) -52.7566 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) -167.8003 -DE/DX = 0.0 ! ! D7 D(5,1,2,8) -174.0235 -DE/DX = 0.0 ! ! D8 D(5,1,2,12) 62.5242 -DE/DX = 0.0 ! ! D9 D(5,1,2,13) -52.5195 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) 103.1704 -DE/DX = 0.0 ! ! D11 D(2,1,3,7) -102.3177 -DE/DX = 0.0 ! ! D12 D(2,1,3,14) -0.0071 -DE/DX = 0.0 ! ! D13 D(4,1,3,6) -0.0128 -DE/DX = 0.0 ! ! D14 D(4,1,3,7) 154.4991 -DE/DX = 0.0 ! ! D15 D(4,1,3,14) -103.1903 -DE/DX = 0.0 ! ! D16 D(5,1,3,6) -154.54 -DE/DX = 0.0 ! ! D17 D(5,1,3,7) -0.0281 -DE/DX = 0.0 ! ! D18 D(5,1,3,14) 102.2825 -DE/DX = 0.0 ! ! D19 D(1,2,8,9) -109.9684 -DE/DX = 0.0 ! ! D20 D(1,2,8,10) 59.7721 -DE/DX = 0.0 ! ! D21 D(12,2,8,9) -0.6347 -DE/DX = 0.0 ! ! D22 D(12,2,8,10) 169.1058 -DE/DX = 0.0 ! ! D23 D(13,2,8,9) 155.6574 -DE/DX = 0.0 ! ! D24 D(13,2,8,10) -34.6021 -DE/DX = 0.0 ! ! D25 D(1,2,13,16) -69.2144 -DE/DX = 0.0 ! ! D26 D(8,2,13,16) 31.0294 -DE/DX = 0.0 ! ! D27 D(12,2,13,16) -171.5151 -DE/DX = 0.0 ! ! D28 D(1,3,14,10) 51.8263 -DE/DX = 0.0 ! ! D29 D(1,3,14,15) 175.2777 -DE/DX = 0.0 ! ! D30 D(1,3,14,16) -69.6888 -DE/DX = 0.0 ! ! D31 D(6,3,14,10) -70.6928 -DE/DX = 0.0 ! ! D32 D(6,3,14,15) 52.7586 -DE/DX = 0.0 ! ! D33 D(6,3,14,16) 167.7921 -DE/DX = 0.0 ! ! D34 D(7,3,14,10) 174.0286 -DE/DX = 0.0 ! ! D35 D(7,3,14,15) -62.52 -DE/DX = 0.0 ! ! D36 D(7,3,14,16) 52.5135 -DE/DX = 0.0 ! ! D37 D(2,8,10,11) -169.8869 -DE/DX = 0.0 ! ! D38 D(2,8,10,14) -0.0251 -DE/DX = 0.0 ! ! D39 D(9,8,10,11) -0.0213 -DE/DX = 0.0 ! ! D40 D(9,8,10,14) 169.8406 -DE/DX = 0.0 ! ! D41 D(8,10,14,3) -59.7357 -DE/DX = 0.0 ! ! D42 D(8,10,14,15) -169.0833 -DE/DX = 0.0 ! ! D43 D(8,10,14,16) 34.6398 -DE/DX = 0.0 ! ! D44 D(11,10,14,3) 110.0012 -DE/DX = 0.0 ! ! D45 D(11,10,14,15) 0.6536 -DE/DX = 0.0 ! ! D46 D(11,10,14,16) -155.6232 -DE/DX = 0.0 ! ! D47 D(2,13,16,14) -0.0124 -DE/DX = 0.0 ! ! D48 D(3,14,16,13) 69.2186 -DE/DX = 0.0 ! ! D49 D(10,14,16,13) -31.0249 -DE/DX = 0.0 ! ! D50 D(15,14,16,13) 171.5331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.524796 -2.824103 -0.001829 2 6 0 1.581447 -3.035943 0.102742 3 6 0 -0.863852 -1.483544 -0.015119 4 1 0 -0.553965 -3.408078 -0.933117 5 1 0 -0.632715 -3.409626 0.923375 6 1 0 -1.162536 -1.001066 -0.957017 7 1 0 -1.241935 -1.002761 0.899413 8 6 0 1.941790 -2.216947 -0.950291 9 1 0 2.356438 -2.661453 -1.869280 10 6 0 1.599284 -0.862148 -0.963438 11 1 0 1.757490 -0.290816 -1.892229 12 1 0 1.699261 -4.125125 0.016955 13 1 0 1.546371 -2.656249 1.135392 14 6 0 0.887734 -0.293610 0.075798 15 1 0 0.474053 0.718831 -0.030838 16 1 0 1.032328 -0.624837 1.115514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119450 0.000000 3 C 1.382836 2.898849 0.000000 4 H 1.099624 2.402389 2.154665 0.000000 5 H 1.100222 2.390730 2.154992 1.858162 0.000000 6 H 2.154660 3.576766 1.099622 2.482868 3.101249 7 H 2.154951 3.569314 1.100213 3.101132 2.482886 8 C 2.711506 1.381839 3.046975 2.765481 3.400174 9 H 3.437344 2.151680 3.898160 3.147110 4.158572 10 C 3.047240 2.421248 2.711546 3.334540 3.877051 11 H 3.898715 3.398032 3.437670 3.997504 4.834013 12 H 2.576710 1.098889 3.680832 2.548297 2.602239 13 H 2.368793 1.100801 2.916862 3.042267 2.315371 14 C 2.899080 2.828843 2.119496 3.577194 3.569273 15 H 3.681157 3.916949 2.576953 4.347678 4.379453 16 H 2.917166 2.672203 2.368799 3.802584 3.250282 6 7 8 9 10 6 H 0.000000 7 H 1.858129 0.000000 8 C 3.333954 3.877081 0.000000 9 H 3.996534 4.833758 1.101844 0.000000 10 C 2.765318 3.400369 1.397485 2.152052 0.000000 11 H 3.147320 4.158928 2.152021 2.445237 1.101863 12 H 4.347211 4.379329 2.153027 2.476307 3.408545 13 H 3.802102 3.250286 2.167813 3.111959 2.761645 14 C 2.402251 2.390968 2.421388 3.398103 1.381865 15 H 2.548387 2.602664 3.408583 4.283638 2.152993 16 H 3.042098 2.315556 2.762152 3.848385 2.167902 11 12 13 14 15 11 H 0.000000 12 H 4.283724 0.000000 13 H 3.847899 1.852532 0.000000 14 C 2.151653 3.916956 2.671817 0.000000 15 H 2.476160 4.996731 3.728420 1.098881 0.000000 16 H 3.111904 3.728759 2.095535 1.100740 1.852360 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 -1.456779 0.690276 0.251960 2 6 0 0.382599 1.414665 -0.512252 3 6 0 -1.455518 -0.692560 0.252113 4 1 0 -1.302273 1.240541 1.191380 5 1 0 -2.001657 1.239746 -0.530139 6 1 0 -1.299800 -1.242327 1.191622 7 1 0 -1.999790 -1.243140 -0.529614 8 6 0 1.254488 0.699823 0.286679 9 1 0 1.841941 1.224196 1.057387 10 6 0 1.255804 -0.697661 0.286518 11 1 0 1.844565 -1.221039 1.056931 12 1 0 0.270245 2.498524 -0.370184 13 1 0 0.088509 1.047524 -1.507482 14 6 0 0.384989 -1.414178 -0.512128 15 1 0 0.274663 -2.498205 -0.369823 16 1 0 0.090099 -1.048010 -1.507412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760676 3.8579327 2.4537596 ********************************************************************** 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 -- -1.36471 -1.17084 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61836 -0.58399 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49732 -0.46890 -0.45567 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02313 0.03379 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20738 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212143 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169145 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212141 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891991 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895378 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891997 7 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895380 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.165098 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878538 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165104 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878560 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897613 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.890065 0.000000 0.000000 0.000000 14 C 0.000000 4.169142 0.000000 0.000000 15 H 0.000000 0.000000 0.897633 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken atomic charges: 1 1 C -0.212143 2 C -0.169145 3 C -0.212141 4 H 0.108009 5 H 0.104622 6 H 0.108003 7 H 0.104620 8 C -0.165098 9 H 0.121462 10 C -0.165104 11 H 0.121440 12 H 0.102387 13 H 0.109935 14 C -0.169142 15 H 0.102367 16 H 0.109928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000488 2 C 0.043177 3 C 0.000481 8 C -0.043636 10 C -0.043664 14 C 0.043154 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5457 Y= -0.0004 Z= -0.1267 Tot= 0.5602 N-N= 1.421961009632D+02 E-N=-2.403599925037D+02 KE=-2.140078581526D+01 1|1|UNPC-CHWS-LAP89|FTS|RAM1|ZDO|C6H10|XT810|29-Oct-2012|0||# opt=(cal cfc,ts,noeigen) freq am1 geom=connectivity||ts_opt||0,1|C,-0.524795609 7,-2.8241029749,-0.0018294838|C,1.5814471815,-3.0359427874,0.102742355 3|C,-0.8638520155,-1.4835436101,-0.0151188716|H,-0.553965207,-3.408078 0341,-0.9331169125|H,-0.6327149643,-3.4096259718,0.9233752878|H,-1.162 5357345,-1.0010662248,-0.9570174448|H,-1.2419349925,-1.0027607048,0.89 94132621|C,1.9417904002,-2.2169469315,-0.9502906293|H,2.3564384452,-2. 6614529749,-1.8692798349|C,1.5992837284,-0.8621483242,-0.963438235|H,1 .7574896982,-0.2908164487,-1.8922287169|H,1.6992606142,-4.1251248484,0 .0169545577|H,1.5463708203,-2.6562485978,1.135391978|C,0.8877342078,-0 .2936097731,0.0757981744|H,0.4740530652,0.7188305675,-0.030838471|H,1. 0323283517,-0.6248374748,1.1155140543||Version=EM64W-G09RevC.01|State= 1-A|HF=0.1116547|RMSD=6.412e-009|RMSF=2.622e-005|Dipole=-0.1798547,-0. 0443657,0.1194305|PG=C01 [X(C6H10)]||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 2 minutes 59.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 14:05:02 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\xt810\Desktop\project\ts_QST2.chk ------ ts_opt ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5247956097,-2.8241029749,-0.0018294838 C,0,1.5814471815,-3.0359427874,0.1027423553 C,0,-0.8638520155,-1.4835436101,-0.0151188716 H,0,-0.553965207,-3.4080780341,-0.9331169125 H,0,-0.6327149643,-3.4096259718,0.9233752878 H,0,-1.1625357345,-1.0010662248,-0.9570174448 H,0,-1.2419349925,-1.0027607048,0.8994132621 C,0,1.9417904002,-2.2169469315,-0.9502906293 H,0,2.3564384452,-2.6614529749,-1.8692798349 C,0,1.5992837284,-0.8621483242,-0.963438235 H,0,1.7574896982,-0.2908164487,-1.8922287169 H,0,1.6992606142,-4.1251248484,0.0169545577 H,0,1.5463708203,-2.6562485978,1.135391978 C,0,0.8877342078,-0.2936097731,0.0757981744 H,0,0.4740530652,0.7188305675,-0.030838471 H,0,1.0323283517,-0.6248374748,1.1155140543 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1195 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.1002 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3818 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0996 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.1195 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.3975 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.1019 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.3819 calculate D2E/DX2 analytically ! ! R15 R(13,16) 2.0955 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1007 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.9396 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.8633 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 90.1601 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0125 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 119.9965 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 115.275 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 99.3409 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 101.6398 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 88.8622 calculate D2E/DX2 analytically ! ! A10 A(8,2,12) 120.0 calculate D2E/DX2 analytically ! ! A11 A(8,2,13) 121.2484 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 114.7418 calculate D2E/DX2 analytically ! ! A13 A(1,3,6) 120.0121 calculate D2E/DX2 analytically ! ! A14 A(1,3,7) 119.9934 calculate D2E/DX2 analytically ! ! A15 A(1,3,14) 109.9511 calculate D2E/DX2 analytically ! ! A16 A(6,3,7) 115.2726 calculate D2E/DX2 analytically ! ! A17 A(6,3,14) 90.8528 calculate D2E/DX2 analytically ! ! A18 A(7,3,14) 90.172 calculate D2E/DX2 analytically ! ! A19 A(2,8,9) 119.6446 calculate D2E/DX2 analytically ! ! A20 A(2,8,10) 121.1874 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 118.3908 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 118.3865 calculate D2E/DX2 analytically ! ! A23 A(8,10,14) 121.1973 calculate D2E/DX2 analytically ! ! A24 A(11,10,14) 119.6386 calculate D2E/DX2 analytically ! ! A25 A(2,13,16) 109.4685 calculate D2E/DX2 analytically ! ! A26 A(3,14,10) 99.34 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 101.6532 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 88.8618 calculate D2E/DX2 analytically ! ! A29 A(10,14,15) 119.9953 calculate D2E/DX2 analytically ! ! A30 A(10,14,16) 121.2595 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 114.7308 calculate D2E/DX2 analytically ! ! A32 A(13,16,14) 109.4442 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) -51.8256 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,12) -175.2779 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 69.6784 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,8) 70.6957 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,12) -52.7566 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) -167.8003 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,8) -174.0235 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,12) 62.5242 calculate D2E/DX2 analytically ! ! D9 D(5,1,2,13) -52.5195 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,6) 103.1704 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,7) -102.3177 calculate D2E/DX2 analytically ! ! D12 D(2,1,3,14) -0.0071 calculate D2E/DX2 analytically ! ! D13 D(4,1,3,6) -0.0128 calculate D2E/DX2 analytically ! ! D14 D(4,1,3,7) 154.4991 calculate D2E/DX2 analytically ! ! D15 D(4,1,3,14) -103.1903 calculate D2E/DX2 analytically ! ! D16 D(5,1,3,6) -154.54 calculate D2E/DX2 analytically ! ! D17 D(5,1,3,7) -0.0281 calculate D2E/DX2 analytically ! ! D18 D(5,1,3,14) 102.2825 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,9) -109.9684 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,10) 59.7721 calculate D2E/DX2 analytically ! ! D21 D(12,2,8,9) -0.6347 calculate D2E/DX2 analytically ! ! D22 D(12,2,8,10) 169.1058 calculate D2E/DX2 analytically ! ! D23 D(13,2,8,9) 155.6574 calculate D2E/DX2 analytically ! ! D24 D(13,2,8,10) -34.6021 calculate D2E/DX2 analytically ! ! D25 D(1,2,13,16) -69.2144 calculate D2E/DX2 analytically ! ! D26 D(8,2,13,16) 31.0294 calculate D2E/DX2 analytically ! ! D27 D(12,2,13,16) -171.5151 calculate D2E/DX2 analytically ! ! D28 D(1,3,14,10) 51.8263 calculate D2E/DX2 analytically ! ! D29 D(1,3,14,15) 175.2777 calculate D2E/DX2 analytically ! ! D30 D(1,3,14,16) -69.6888 calculate D2E/DX2 analytically ! ! D31 D(6,3,14,10) -70.6928 calculate D2E/DX2 analytically ! ! D32 D(6,3,14,15) 52.7586 calculate D2E/DX2 analytically ! ! D33 D(6,3,14,16) 167.7921 calculate D2E/DX2 analytically ! ! D34 D(7,3,14,10) 174.0286 calculate D2E/DX2 analytically ! ! D35 D(7,3,14,15) -62.52 calculate D2E/DX2 analytically ! ! D36 D(7,3,14,16) 52.5135 calculate D2E/DX2 analytically ! ! D37 D(2,8,10,11) -169.8869 calculate D2E/DX2 analytically ! ! D38 D(2,8,10,14) -0.0251 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,11) -0.0213 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,14) 169.8406 calculate D2E/DX2 analytically ! ! D41 D(8,10,14,3) -59.7357 calculate D2E/DX2 analytically ! ! D42 D(8,10,14,15) -169.0833 calculate D2E/DX2 analytically ! ! D43 D(8,10,14,16) 34.6398 calculate D2E/DX2 analytically ! ! D44 D(11,10,14,3) 110.0012 calculate D2E/DX2 analytically ! ! D45 D(11,10,14,15) 0.6536 calculate D2E/DX2 analytically ! ! D46 D(11,10,14,16) -155.6232 calculate D2E/DX2 analytically ! ! D47 D(2,13,16,14) -0.0124 calculate D2E/DX2 analytically ! ! D48 D(3,14,16,13) 69.2186 calculate D2E/DX2 analytically ! ! D49 D(10,14,16,13) -31.0249 calculate D2E/DX2 analytically ! ! D50 D(15,14,16,13) 171.5331 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 -0.524796 -2.824103 -0.001829 2 6 0 1.581447 -3.035943 0.102742 3 6 0 -0.863852 -1.483544 -0.015119 4 1 0 -0.553965 -3.408078 -0.933117 5 1 0 -0.632715 -3.409626 0.923375 6 1 0 -1.162536 -1.001066 -0.957017 7 1 0 -1.241935 -1.002761 0.899413 8 6 0 1.941790 -2.216947 -0.950291 9 1 0 2.356438 -2.661453 -1.869280 10 6 0 1.599284 -0.862148 -0.963438 11 1 0 1.757490 -0.290816 -1.892229 12 1 0 1.699261 -4.125125 0.016955 13 1 0 1.546371 -2.656249 1.135392 14 6 0 0.887734 -0.293610 0.075798 15 1 0 0.474053 0.718831 -0.030838 16 1 0 1.032328 -0.624837 1.115514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119450 0.000000 3 C 1.382836 2.898849 0.000000 4 H 1.099624 2.402389 2.154665 0.000000 5 H 1.100222 2.390730 2.154992 1.858162 0.000000 6 H 2.154660 3.576766 1.099622 2.482868 3.101249 7 H 2.154951 3.569314 1.100213 3.101132 2.482886 8 C 2.711506 1.381839 3.046975 2.765481 3.400174 9 H 3.437344 2.151680 3.898160 3.147110 4.158572 10 C 3.047240 2.421248 2.711546 3.334540 3.877051 11 H 3.898715 3.398032 3.437670 3.997504 4.834013 12 H 2.576710 1.098889 3.680832 2.548297 2.602239 13 H 2.368793 1.100801 2.916862 3.042267 2.315371 14 C 2.899080 2.828843 2.119496 3.577194 3.569273 15 H 3.681157 3.916949 2.576953 4.347678 4.379453 16 H 2.917166 2.672203 2.368799 3.802584 3.250282 6 7 8 9 10 6 H 0.000000 7 H 1.858129 0.000000 8 C 3.333954 3.877081 0.000000 9 H 3.996534 4.833758 1.101844 0.000000 10 C 2.765318 3.400369 1.397485 2.152052 0.000000 11 H 3.147320 4.158928 2.152021 2.445237 1.101863 12 H 4.347211 4.379329 2.153027 2.476307 3.408545 13 H 3.802102 3.250286 2.167813 3.111959 2.761645 14 C 2.402251 2.390968 2.421388 3.398103 1.381865 15 H 2.548387 2.602664 3.408583 4.283638 2.152993 16 H 3.042098 2.315556 2.762152 3.848385 2.167902 11 12 13 14 15 11 H 0.000000 12 H 4.283724 0.000000 13 H 3.847899 1.852532 0.000000 14 C 2.151653 3.916956 2.671817 0.000000 15 H 2.476160 4.996731 3.728420 1.098881 0.000000 16 H 3.111904 3.728759 2.095535 1.100740 1.852360 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 -1.456779 0.690276 0.251960 2 6 0 0.382599 1.414665 -0.512252 3 6 0 -1.455518 -0.692560 0.252113 4 1 0 -1.302273 1.240541 1.191380 5 1 0 -2.001657 1.239746 -0.530139 6 1 0 -1.299800 -1.242327 1.191622 7 1 0 -1.999790 -1.243140 -0.529614 8 6 0 1.254488 0.699823 0.286679 9 1 0 1.841941 1.224196 1.057387 10 6 0 1.255804 -0.697661 0.286518 11 1 0 1.844565 -1.221039 1.056931 12 1 0 0.270245 2.498524 -0.370184 13 1 0 0.088509 1.047524 -1.507482 14 6 0 0.384989 -1.414178 -0.512128 15 1 0 0.274663 -2.498205 -0.369823 16 1 0 0.090099 -1.048010 -1.507412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760676 3.8579327 2.4537596 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 142.1961009632 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\xt810\Desktop\project\ts_QST2.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) = 0.111654675409 A.U. after 2 cycles Convg = 0.9149D-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=7.62D-04 Max=8.26D-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=3.29D-08 Max=2.39D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.21D-09 Max=3.49D-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 -- -1.36471 -1.17084 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61836 -0.58399 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49732 -0.46890 -0.45567 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02313 0.03379 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20738 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212143 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169145 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212141 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.891991 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895378 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891997 7 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895380 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.165098 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878538 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165104 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878560 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897613 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 0.890065 0.000000 0.000000 0.000000 14 C 0.000000 4.169142 0.000000 0.000000 15 H 0.000000 0.000000 0.897633 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken atomic charges: 1 1 C -0.212143 2 C -0.169145 3 C -0.212141 4 H 0.108009 5 H 0.104622 6 H 0.108003 7 H 0.104620 8 C -0.165098 9 H 0.121462 10 C -0.165104 11 H 0.121440 12 H 0.102387 13 H 0.109935 14 C -0.169142 15 H 0.102367 16 H 0.109928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000488 2 C 0.043177 3 C 0.000481 8 C -0.043636 10 C -0.043664 14 C 0.043154 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129113 2 C -0.032834 3 C -0.129103 4 H 0.052469 5 H 0.064642 6 H 0.052449 7 H 0.064639 8 C -0.168971 9 H 0.101527 10 C -0.168927 11 H 0.101503 12 H 0.067358 13 H 0.044916 14 C -0.032844 15 H 0.067337 16 H 0.044913 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012003 2 C 0.079440 3 C -0.012014 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 C -0.067444 9 H 0.000000 10 C -0.067423 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.079406 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= -0.5457 Y= -0.0004 Z= -0.1267 Tot= 0.5602 N-N= 1.421961009632D+02 E-N=-2.403599925048D+02 KE=-2.140078581522D+01 Exact polarizability: 66.753 -0.010 74.372 8.402 0.009 41.025 Approx polarizability: 55.337 -0.009 63.280 7.311 0.007 28.361 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.7002 -3.4011 -0.0634 -0.0032 0.0072 2.1856 Low frequencies --- 3.7636 147.0895 246.6984 ****** 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 -- -955.7002 147.0895 246.6984 Red. masses -- 6.2257 1.9526 4.8538 Frc consts -- 3.3503 0.0249 0.1740 IR Inten -- 5.6345 0.2688 0.3401 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 2 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 3 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 4 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.20 0.27 -0.02 5 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 6 1 -0.22 0.06 0.09 -0.21 -0.23 -0.29 0.19 0.27 0.02 7 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 8 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 9 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 10 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 11 1 0.12 -0.05 -0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 12 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 13 1 0.27 0.08 -0.16 -0.10 -0.12 -0.02 -0.07 -0.14 0.02 14 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 15 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 16 1 0.27 -0.08 -0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.3377 389.3387 421.9954 Red. masses -- 2.8224 2.8248 2.0646 Frc consts -- 0.1233 0.2523 0.2166 IR Inten -- 0.4657 0.0429 2.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 2 6 0.03 -0.03 -0.16 0.01 0.24 0.05 0.04 0.00 -0.05 3 6 0.13 0.00 0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 4 1 0.25 0.00 0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 5 1 0.03 0.01 0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 6 1 0.25 0.00 0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 7 1 0.03 -0.01 0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 8 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 9 1 -0.38 0.02 0.23 -0.11 -0.12 0.04 -0.39 -0.01 0.35 10 6 -0.17 0.00 0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 11 1 -0.38 -0.02 0.23 -0.11 0.12 0.04 0.39 0.00 -0.35 12 1 0.05 -0.01 -0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 13 1 0.12 -0.12 -0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 14 6 0.03 0.03 -0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 15 1 0.05 0.01 -0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 16 1 0.12 0.12 -0.14 -0.01 -0.47 -0.02 -0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 506.0468 629.5540 685.1989 Red. masses -- 3.5540 2.0822 1.0989 Frc consts -- 0.5362 0.4862 0.3040 IR Inten -- 0.8505 0.5503 1.2931 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 0.02 0.00 0.05 2 6 -0.13 0.00 0.08 0.02 -0.07 0.07 0.00 0.00 -0.01 3 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 0.02 0.00 0.05 4 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 -0.48 0.11 0.06 5 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 0.38 -0.11 -0.29 6 1 -0.24 -0.02 0.10 0.03 0.01 0.00 -0.48 -0.11 0.06 7 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 0.38 0.11 -0.29 8 6 0.07 0.02 -0.09 0.11 0.11 0.12 -0.01 0.00 -0.02 9 1 0.25 0.07 -0.25 0.24 0.03 0.06 -0.03 0.00 0.00 10 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 -0.01 0.00 -0.02 11 1 -0.25 0.06 0.25 -0.24 0.03 -0.06 -0.03 0.00 0.00 12 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 -0.05 13 1 -0.02 0.18 -0.02 0.09 -0.48 0.19 0.01 -0.03 -0.01 14 6 0.13 0.00 -0.08 -0.01 -0.07 -0.07 0.00 0.00 -0.01 15 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 -0.05 16 1 0.02 0.18 0.02 -0.08 -0.48 -0.19 0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.3063 816.6399 876.1917 Red. masses -- 1.1437 1.2526 1.0230 Frc consts -- 0.3584 0.4922 0.4627 IR Inten -- 20.2626 0.3646 0.3658 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 2 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 3 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 4 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 5 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 6 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.04 -0.09 0.42 0.26 7 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 8 6 -0.05 0.00 0.04 0.07 0.02 -0.03 -0.01 0.00 0.00 9 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 10 6 -0.05 0.00 0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 11 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 12 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 13 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 14 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 15 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 16 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1606 923.2377 938.4141 Red. masses -- 1.2145 1.1526 1.0717 Frc consts -- 0.6006 0.5788 0.5560 IR Inten -- 2.1853 29.3262 0.9464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 2 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 3 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 4 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 5 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 6 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 7 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 8 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 9 1 0.07 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 10 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 11 1 0.07 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 12 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 13 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 14 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 15 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 16 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.03 16 17 18 A A A Frequencies -- 984.3798 992.4607 1046.4117 Red. masses -- 1.4586 1.2845 1.0832 Frc consts -- 0.8328 0.7455 0.6988 IR Inten -- 4.6368 2.4819 1.3706 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 2 6 -0.02 -0.01 0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 3 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 4 1 -0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 5 1 -0.01 -0.02 0.00 0.12 0.03 -0.06 0.32 0.07 -0.17 6 1 0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 7 1 0.01 -0.02 0.00 0.12 -0.03 -0.06 -0.32 0.06 0.17 8 6 0.11 0.02 -0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 9 1 -0.49 -0.05 0.42 0.02 0.13 -0.12 -0.05 0.02 0.01 10 6 -0.11 0.02 0.08 -0.03 0.03 0.02 0.01 0.00 0.00 11 1 0.49 -0.04 -0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 12 1 0.15 0.02 -0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 13 1 -0.17 -0.02 0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 14 6 0.02 -0.01 -0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 15 1 -0.15 0.02 0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 16 1 0.17 -0.02 -0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.4742 1100.5763 1101.0635 Red. masses -- 1.5750 1.2076 1.3596 Frc consts -- 1.0994 0.8618 0.9711 IR Inten -- 0.1037 35.1767 0.1823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 -0.04 0.00 0.02 0.08 0.01 -0.03 2 6 -0.04 0.09 0.05 -0.06 -0.01 0.04 0.06 0.06 -0.03 3 6 0.04 -0.01 -0.01 -0.05 0.01 0.02 -0.07 0.01 0.02 4 1 0.19 0.01 -0.04 0.33 0.10 -0.11 -0.33 -0.05 0.08 5 1 0.12 0.04 -0.06 0.29 0.08 -0.15 -0.30 -0.10 0.14 6 1 -0.20 0.01 0.04 0.37 -0.11 -0.11 0.28 -0.03 -0.07 7 1 -0.12 0.04 0.06 0.33 -0.10 -0.16 0.25 -0.09 -0.12 8 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.03 -0.02 -0.04 -0.02 9 1 -0.01 -0.21 0.02 -0.01 -0.06 0.01 0.00 -0.14 0.04 10 6 0.02 -0.06 0.08 0.00 0.01 -0.02 0.02 -0.04 0.02 11 1 0.01 -0.21 -0.02 -0.01 0.04 0.00 0.00 -0.14 -0.04 12 1 -0.21 0.11 -0.36 0.24 0.04 -0.12 -0.40 0.00 -0.01 13 1 0.37 -0.22 0.02 0.32 0.04 -0.10 -0.26 -0.19 0.15 14 6 0.04 0.09 -0.05 -0.06 0.02 0.04 -0.05 0.06 0.02 15 1 0.21 0.11 0.36 0.29 -0.04 -0.12 0.36 0.00 0.02 16 1 -0.37 -0.22 -0.02 0.35 -0.06 -0.11 0.22 -0.18 -0.14 22 23 24 A A A Frequencies -- 1170.6101 1208.3300 1268.0419 Red. masses -- 1.4781 1.1969 1.1692 Frc consts -- 1.1934 1.0297 1.1077 IR Inten -- 0.0804 0.2395 0.4079 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 -0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 3 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 4 1 0.03 0.45 -0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 5 1 -0.12 -0.47 -0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 6 1 -0.03 0.45 0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 7 1 0.13 -0.47 0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 8 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 9 1 0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 10 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 11 1 -0.01 0.00 0.00 -0.22 -0.62 -0.16 0.26 0.56 0.22 12 1 0.01 0.00 -0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 13 1 0.07 0.03 -0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 14 6 0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 15 1 -0.01 0.00 0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 16 1 -0.07 0.03 0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7135 1370.7910 1393.0858 Red. masses -- 1.1971 1.2475 1.1026 Frc consts -- 1.2925 1.3811 1.2608 IR Inten -- 0.0225 0.4070 0.7281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 2 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 3 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 4 1 -0.07 0.38 -0.17 0.11 -0.26 0.12 0.07 -0.16 0.09 5 1 0.08 0.39 0.16 0.02 -0.26 -0.17 -0.02 -0.17 -0.12 6 1 -0.07 -0.38 -0.17 0.11 0.26 0.12 -0.07 -0.16 -0.09 7 1 0.08 -0.39 0.16 0.02 0.26 -0.17 0.02 -0.17 0.12 8 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.03 0.03 -0.03 9 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.13 0.03 10 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 11 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.13 -0.03 12 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.22 -0.03 0.40 13 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.40 0.10 14 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 15 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.22 -0.03 -0.40 16 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.6148 1484.0511 1540.7554 Red. masses -- 1.1157 1.8387 3.7990 Frc consts -- 1.2803 2.3859 5.3136 IR Inten -- 0.2966 0.9742 3.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 2 6 0.01 -0.01 0.01 0.08 -0.08 0.11 0.06 0.04 -0.01 3 6 0.01 0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 4 1 0.16 -0.37 0.22 -0.08 0.04 -0.04 0.28 -0.12 0.18 5 1 -0.03 -0.36 -0.27 -0.05 0.04 0.10 0.08 -0.11 -0.33 6 1 -0.16 -0.37 -0.22 -0.08 -0.04 -0.04 0.28 0.12 0.18 7 1 0.03 -0.36 0.27 -0.05 -0.04 0.10 0.08 0.11 -0.33 8 6 0.01 -0.01 0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 9 1 -0.02 0.06 -0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.05 10 6 -0.01 -0.01 -0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 11 1 0.02 0.06 0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.05 12 1 -0.10 0.01 -0.17 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 13 1 -0.08 0.17 -0.04 -0.03 0.42 -0.07 -0.19 -0.03 0.08 14 6 -0.01 -0.01 -0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 15 1 0.10 0.01 0.17 -0.20 0.03 -0.43 -0.21 0.00 -0.09 16 1 0.08 0.17 0.04 -0.02 -0.42 -0.07 -0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.7179 1720.5343 3144.6801 Red. masses -- 6.6521 8.8683 1.0978 Frc consts -- 11.1901 15.4674 6.3962 IR Inten -- 3.8897 0.0615 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.02 0.31 -0.01 -0.02 0.00 -0.06 2 6 0.20 -0.19 0.20 0.09 -0.15 0.12 0.00 0.01 0.01 3 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 0.02 0.00 0.06 4 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 0.06 0.24 0.38 5 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 0.25 -0.26 0.34 6 1 0.01 -0.01 -0.01 0.03 0.03 0.18 -0.06 0.24 -0.38 7 1 0.05 -0.02 -0.02 -0.13 0.03 -0.14 -0.24 -0.26 -0.34 8 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 9 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 0.05 0.05 0.07 10 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 11 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 -0.05 0.04 -0.06 12 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 0.01 -0.09 -0.01 13 1 0.06 0.21 0.09 0.12 0.18 -0.01 -0.05 -0.06 -0.17 14 6 -0.19 -0.19 -0.20 0.09 0.15 0.12 0.00 0.01 -0.01 15 1 0.04 -0.16 0.16 0.08 0.10 0.03 -0.01 -0.08 0.01 16 1 -0.07 0.21 -0.09 0.12 -0.17 -0.01 0.05 -0.06 0.16 34 35 36 A A A Frequencies -- 3149.1368 3150.6219 3174.2194 Red. masses -- 1.0938 1.0914 1.1085 Frc consts -- 6.3908 6.3832 6.5807 IR Inten -- 3.0171 0.7977 7.6315 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 2 6 -0.01 -0.04 -0.05 0.01 0.03 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 0.01 0.06 4 1 0.00 -0.01 -0.01 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 5 1 -0.02 0.02 -0.02 -0.08 0.09 -0.12 -0.28 0.30 -0.40 6 1 -0.01 0.02 -0.04 0.02 -0.08 0.12 -0.05 0.22 -0.33 7 1 -0.03 -0.03 -0.05 0.08 0.08 0.11 -0.28 -0.30 -0.40 8 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 9 1 -0.15 -0.14 -0.19 0.18 0.16 0.23 0.03 0.02 0.04 10 6 0.01 -0.01 0.01 0.02 -0.01 0.02 0.00 0.00 0.00 11 1 -0.13 0.12 -0.16 -0.20 0.18 -0.25 0.04 -0.04 0.06 12 1 -0.04 0.32 0.02 0.03 -0.25 -0.02 0.01 -0.05 -0.01 13 1 0.17 0.19 0.55 -0.13 -0.14 -0.42 0.00 0.00 -0.02 14 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 15 1 -0.04 -0.28 0.02 -0.04 -0.30 0.02 0.01 0.04 -0.01 16 1 0.15 -0.17 0.49 0.15 -0.17 0.49 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5289 3183.3915 3187.3068 Red. masses -- 1.0851 1.0859 1.0507 Frc consts -- 6.4428 6.4834 6.2890 IR Inten -- 12.3314 42.1583 18.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 2 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 4 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 5 1 0.00 0.00 0.01 0.05 -0.05 0.07 -0.19 0.18 -0.29 6 1 0.00 -0.02 0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 7 1 0.01 0.01 0.01 0.05 0.05 0.07 -0.19 -0.18 -0.29 8 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 9 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 0.04 0.04 0.05 10 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 11 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.05 12 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 0.01 -0.08 -0.01 13 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 0.02 0.03 0.06 14 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 15 1 -0.03 -0.22 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 16 1 0.08 -0.08 0.26 0.07 -0.07 0.22 0.02 -0.02 0.06 40 41 42 A A A Frequencies -- 3195.9367 3197.8736 3198.6091 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3298 6.3559 6.3321 IR Inten -- 2.3998 4.5912 40.3730 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 0.03 0.01 2 6 0.01 -0.03 0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 3 6 0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 4 1 -0.05 -0.16 -0.28 0.02 0.05 0.09 -0.06 -0.19 -0.34 5 1 0.14 -0.14 0.21 -0.06 0.06 -0.09 0.18 -0.18 0.27 6 1 0.05 -0.16 0.29 0.00 -0.01 0.02 0.06 -0.20 0.35 7 1 -0.14 -0.14 -0.21 -0.02 -0.02 -0.03 -0.19 -0.18 -0.28 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 0.02 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.01 0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 12 1 -0.05 0.48 0.07 -0.07 0.62 0.09 0.03 -0.32 -0.05 13 1 -0.08 -0.11 -0.26 -0.09 -0.13 -0.30 0.05 0.08 0.19 14 6 -0.01 -0.03 -0.02 0.01 0.04 0.02 0.01 0.03 0.01 15 1 0.05 0.44 -0.06 -0.06 -0.59 0.08 -0.04 -0.41 0.06 16 1 0.07 -0.10 0.25 -0.08 0.12 -0.28 -0.07 0.10 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 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 6 and mass 12.00000 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 -- 412.41164 467.80007 735.50040 X 0.99964 -0.00041 0.02693 Y 0.00040 1.00000 0.00003 Z -0.02693 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18515 0.11776 Rotational constants (GHZ): 4.37607 3.85793 2.45376 1 imaginary frequencies ignored. Zero-point vibrational energy 371818.1 (Joules/Mol) 88.86665 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.63 354.94 391.83 560.17 607.16 (Kelvin) 728.09 905.79 985.85 1049.31 1174.96 1260.64 1318.15 1328.33 1350.17 1416.30 1427.93 1505.55 1566.07 1583.48 1584.18 1684.24 1738.52 1824.43 1947.69 1972.26 2004.34 2007.98 2135.22 2216.80 2431.12 2475.46 4524.49 4530.90 4533.04 4566.99 4567.43 4580.18 4585.82 4598.23 4601.02 4602.08 Zero-point correction= 0.141618 (Hartree/Particle) Thermal correction to Energy= 0.147796 Thermal correction to Enthalpy= 0.148740 Thermal correction to Gibbs Free Energy= 0.112357 Sum of electronic and zero-point Energies= 0.253273 Sum of electronic and thermal Energies= 0.259451 Sum of electronic and thermal Enthalpies= 0.260395 Sum of electronic and thermal Free Energies= 0.224011 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.743 23.888 76.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.926 10.993 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.003 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208763D-51 -51.680347 -118.998397 Total V=0 0.287926D+14 13.459281 30.991141 Vib (Bot) 0.529690D-64 -64.275978 -148.000909 Vib (Bot) 1 0.137969D+01 0.139781 0.321858 Vib (Bot) 2 0.792366D+00 -0.101074 -0.232732 Vib (Bot) 3 0.708791D+00 -0.149482 -0.344195 Vib (Bot) 4 0.461336D+00 -0.335982 -0.773628 Vib (Bot) 5 0.415458D+00 -0.381473 -0.878374 Vib (Bot) 6 0.323031D+00 -0.490755 -1.130006 Vib (V=0) 0.730551D+01 0.863651 1.988629 Vib (V=0) 1 0.196750D+01 0.293914 0.676761 Vib (V=0) 2 0.143693D+01 0.157437 0.362511 Vib (V=0) 3 0.136740D+01 0.135896 0.312912 Vib (V=0) 4 0.118032D+01 0.071999 0.165783 Vib (V=0) 5 0.115008D+01 0.060728 0.139832 Vib (V=0) 6 0.109527D+01 0.039522 0.091003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134845D+06 5.129833 11.811878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032457 -0.000012458 0.000008360 2 6 0.000057683 0.000020590 -0.000001066 3 6 -0.000061890 -0.000004558 0.000000652 4 1 0.000019087 0.000000137 -0.000008406 5 1 -0.000006249 0.000004129 0.000000970 6 1 0.000007144 0.000004983 -0.000012581 7 1 0.000015651 0.000006435 0.000009109 8 6 -0.000005687 -0.000040631 0.000051157 9 1 0.000002466 0.000000920 0.000000168 10 6 -0.000047414 0.000061000 0.000023049 11 1 -0.000011809 -0.000005830 0.000001339 12 1 -0.000007730 0.000003223 -0.000001213 13 1 -0.000005822 0.000000443 -0.000027924 14 6 0.000090750 -0.000003522 -0.000035241 15 1 -0.000013756 0.000002276 -0.000009854 16 1 0.000000033 -0.000037137 0.000001482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090750 RMS 0.000026224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064742 RMS 0.000011221 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 --- -0.09170 0.00168 0.00660 0.00724 0.01108 Eigenvalues --- 0.01276 0.01704 0.01926 0.02143 0.02398 Eigenvalues --- 0.02659 0.02744 0.03099 0.03110 0.03943 Eigenvalues --- 0.04164 0.04476 0.04667 0.04979 0.05603 Eigenvalues --- 0.05830 0.06201 0.07503 0.07978 0.09663 Eigenvalues --- 0.11565 0.11596 0.14879 0.30857 0.33115 Eigenvalues --- 0.34634 0.34652 0.35187 0.35935 0.36170 Eigenvalues --- 0.36571 0.36736 0.37432 0.45886 0.58127 Eigenvalues --- 0.59138 0.62514 Eigenvectors required to have negative eigenvalues: R10 R1 D14 D16 R2 1 -0.57548 -0.57545 -0.18167 0.18165 0.15944 R12 R14 R5 D43 D24 1 -0.13539 0.12849 0.12848 0.12754 -0.12751 Angle between quadratic step and forces= 78.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025568 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00518 0.00003 0.00000 -0.00035 -0.00035 4.00483 R2 2.61318 0.00001 0.00000 0.00015 0.00015 2.61333 R3 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R4 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R5 2.61130 -0.00004 0.00000 0.00004 0.00004 2.61134 R6 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R7 2.08021 -0.00003 0.00000 -0.00007 -0.00007 2.08015 R8 2.07799 0.00001 0.00000 0.00003 0.00003 2.07801 R9 2.07910 0.00001 0.00000 0.00001 0.00001 2.07911 R10 4.00527 0.00002 0.00000 -0.00044 -0.00044 4.00483 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.64086 0.00003 0.00000 -0.00001 -0.00001 2.64085 R13 2.08222 -0.00001 0.00000 -0.00004 -0.00004 2.08218 R14 2.61135 -0.00006 0.00000 -0.00001 -0.00001 2.61134 R15 3.95999 -0.00001 0.00000 -0.00164 -0.00164 3.95835 R16 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R17 2.08010 0.00001 0.00000 0.00005 0.00005 2.08015 A1 1.91881 0.00000 0.00000 0.00003 0.00003 1.91884 A2 1.58586 -0.00001 0.00000 -0.00009 -0.00009 1.58578 A3 1.57359 0.00000 0.00000 0.00028 0.00028 1.57387 A4 2.09461 0.00000 0.00000 -0.00006 -0.00006 2.09455 A5 2.09433 0.00000 0.00000 -0.00010 -0.00010 2.09424 A6 2.01193 0.00000 0.00000 0.00007 0.00007 2.01199 A7 1.73383 -0.00001 0.00000 -0.00003 -0.00003 1.73379 A8 1.77395 0.00000 0.00000 -0.00003 -0.00003 1.77392 A9 1.55094 0.00001 0.00000 0.00014 0.00014 1.55107 A10 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A11 2.11618 0.00000 0.00000 -0.00004 -0.00004 2.11615 A12 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A13 2.09461 0.00000 0.00000 -0.00005 -0.00005 2.09455 A14 2.09428 0.00000 0.00000 -0.00004 -0.00004 2.09424 A15 1.91901 -0.00001 0.00000 -0.00017 -0.00017 1.91884 A16 2.01189 0.00000 0.00000 0.00011 0.00011 2.01199 A17 1.58568 -0.00001 0.00000 0.00010 0.00010 1.58578 A18 1.57380 0.00000 0.00000 0.00008 0.00008 1.57387 A19 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A20 2.11512 0.00001 0.00000 -0.00005 -0.00005 2.11507 A21 2.06631 -0.00001 0.00000 0.00004 0.00004 2.06635 A22 2.06623 0.00000 0.00000 0.00011 0.00011 2.06635 A23 2.11529 -0.00001 0.00000 -0.00023 -0.00023 2.11507 A24 2.08809 0.00000 0.00000 0.00011 0.00011 2.08820 A25 1.91059 0.00000 0.00000 0.00005 0.00005 1.91063 A26 1.73381 0.00000 0.00000 -0.00002 -0.00002 1.73379 A27 1.77418 -0.00001 0.00000 -0.00026 -0.00026 1.77392 A28 1.55093 0.00000 0.00000 0.00014 0.00014 1.55107 A29 2.09431 0.00000 0.00000 0.00007 0.00007 2.09438 A30 2.11638 0.00000 0.00000 -0.00023 -0.00023 2.11615 A31 2.00243 0.00001 0.00000 0.00021 0.00021 2.00265 A32 1.91016 0.00000 0.00000 0.00047 0.00047 1.91063 D1 -0.90453 0.00000 0.00000 -0.00022 -0.00022 -0.90475 D2 -3.05918 0.00000 0.00000 -0.00018 -0.00018 -3.05936 D3 1.21612 0.00000 0.00000 -0.00023 -0.00023 1.21588 D4 1.23387 0.00000 0.00000 -0.00031 -0.00031 1.23356 D5 -0.92078 0.00000 0.00000 -0.00028 -0.00028 -0.92105 D6 -2.92867 0.00000 0.00000 -0.00033 -0.00033 -2.92900 D7 -3.03728 0.00000 0.00000 -0.00024 -0.00024 -3.03753 D8 1.09125 0.00000 0.00000 -0.00021 -0.00021 1.09105 D9 -0.91664 0.00000 0.00000 -0.00026 -0.00026 -0.91690 D10 1.80066 -0.00001 0.00000 0.00011 0.00011 1.80077 D11 -1.78578 0.00001 0.00000 0.00016 0.00016 -1.78562 D12 -0.00012 0.00001 0.00000 0.00012 0.00012 0.00000 D13 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D14 2.69652 0.00002 0.00000 0.00028 0.00028 2.69679 D15 -1.80101 0.00001 0.00000 0.00024 0.00024 -1.80077 D16 -2.69723 -0.00001 0.00000 0.00044 0.00044 -2.69679 D17 -0.00049 0.00001 0.00000 0.00049 0.00049 0.00000 D18 1.78517 0.00001 0.00000 0.00045 0.00045 1.78562 D19 -1.91931 0.00000 0.00000 -0.00009 -0.00009 -1.91940 D20 1.04322 0.00000 0.00000 -0.00014 -0.00014 1.04308 D21 -0.01108 0.00000 0.00000 -0.00015 -0.00015 -0.01123 D22 2.95145 -0.00001 0.00000 -0.00020 -0.00020 2.95126 D23 2.71673 0.00000 0.00000 -0.00022 -0.00022 2.71651 D24 -0.60392 0.00000 0.00000 -0.00027 -0.00027 -0.60419 D25 -1.20802 0.00000 0.00000 -0.00003 -0.00003 -1.20805 D26 0.54157 -0.00001 0.00000 0.00001 0.00001 0.54158 D27 -2.99350 0.00000 0.00000 -0.00006 -0.00006 -2.99356 D28 0.90454 0.00000 0.00000 0.00021 0.00021 0.90475 D29 3.05917 0.00000 0.00000 0.00018 0.00018 3.05936 D30 -1.21630 0.00001 0.00000 0.00042 0.00042 -1.21588 D31 -1.23382 0.00000 0.00000 0.00026 0.00026 -1.23356 D32 0.92081 0.00000 0.00000 0.00024 0.00024 0.92105 D33 2.92852 0.00001 0.00000 0.00047 0.00047 2.92900 D34 3.03737 0.00000 0.00000 0.00015 0.00015 3.03753 D35 -1.09118 0.00000 0.00000 0.00013 0.00013 -1.09105 D36 0.91653 0.00000 0.00000 0.00036 0.00036 0.91690 D37 -2.96509 0.00000 0.00000 0.00042 0.00042 -2.96467 D38 -0.00044 0.00000 0.00000 0.00044 0.00044 0.00000 D39 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D40 2.96428 0.00000 0.00000 0.00039 0.00039 2.96467 D41 -1.04258 -0.00001 0.00000 -0.00050 -0.00050 -1.04308 D42 -2.95106 0.00000 0.00000 -0.00020 -0.00020 -2.95126 D43 0.60458 -0.00001 0.00000 -0.00039 -0.00039 0.60419 D44 1.91988 -0.00001 0.00000 -0.00048 -0.00048 1.91940 D45 0.01141 0.00000 0.00000 -0.00018 -0.00018 0.01123 D46 -2.71614 -0.00001 0.00000 -0.00037 -0.00037 -2.71651 D47 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D48 1.20809 0.00001 0.00000 -0.00005 -0.00005 1.20805 D49 -0.54149 0.00000 0.00000 -0.00009 -0.00009 -0.54158 D50 2.99382 -0.00001 0.00000 -0.00025 -0.00025 2.99356 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001081 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-3.053913D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1195 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,5) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3818 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0989 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1008 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0996 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,14) 2.1195 -DE/DX = 0.0 ! ! R11 R(8,9) 1.1018 -DE/DX = 0.0 ! ! R12 R(8,10) 1.3975 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1019 -DE/DX = 0.0 ! ! R14 R(10,14) 1.3819 -DE/DX = -0.0001 ! ! R15 R(13,16) 2.0955 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.9396 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.8633 -DE/DX = 0.0 ! ! A3 A(2,1,5) 90.1601 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0125 -DE/DX = 0.0 ! ! A5 A(3,1,5) 119.9965 -DE/DX = 0.0 ! ! A6 A(4,1,5) 115.275 -DE/DX = 0.0 ! ! A7 A(1,2,8) 99.3409 -DE/DX = 0.0 ! ! A8 A(1,2,12) 101.6398 -DE/DX = 0.0 ! ! A9 A(1,2,13) 88.8622 -DE/DX = 0.0 ! ! A10 A(8,2,12) 120.0 -DE/DX = 0.0 ! ! A11 A(8,2,13) 121.2484 -DE/DX = 0.0 ! ! A12 A(12,2,13) 114.7418 -DE/DX = 0.0 ! ! A13 A(1,3,6) 120.0121 -DE/DX = 0.0 ! ! A14 A(1,3,7) 119.9934 -DE/DX = 0.0 ! ! A15 A(1,3,14) 109.9511 -DE/DX = 0.0 ! ! A16 A(6,3,7) 115.2726 -DE/DX = 0.0 ! ! A17 A(6,3,14) 90.8528 -DE/DX = 0.0 ! ! A18 A(7,3,14) 90.172 -DE/DX = 0.0 ! ! A19 A(2,8,9) 119.6446 -DE/DX = 0.0 ! ! A20 A(2,8,10) 121.1874 -DE/DX = 0.0 ! ! A21 A(9,8,10) 118.3908 -DE/DX = 0.0 ! ! A22 A(8,10,11) 118.3865 -DE/DX = 0.0 ! ! A23 A(8,10,14) 121.1973 -DE/DX = 0.0 ! ! A24 A(11,10,14) 119.6386 -DE/DX = 0.0 ! ! A25 A(2,13,16) 109.4685 -DE/DX = 0.0 ! ! A26 A(3,14,10) 99.34 -DE/DX = 0.0 ! ! A27 A(3,14,15) 101.6532 -DE/DX = 0.0 ! ! A28 A(3,14,16) 88.8618 -DE/DX = 0.0 ! ! A29 A(10,14,15) 119.9953 -DE/DX = 0.0 ! ! A30 A(10,14,16) 121.2595 -DE/DX = 0.0 ! ! A31 A(15,14,16) 114.7308 -DE/DX = 0.0 ! ! A32 A(13,16,14) 109.4442 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) -51.8256 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) -175.2779 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 69.6784 -DE/DX = 0.0 ! ! D4 D(4,1,2,8) 70.6957 -DE/DX = 0.0 ! ! D5 D(4,1,2,12) -52.7566 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) -167.8003 -DE/DX = 0.0 ! ! D7 D(5,1,2,8) -174.0235 -DE/DX = 0.0 ! ! D8 D(5,1,2,12) 62.5242 -DE/DX = 0.0 ! ! D9 D(5,1,2,13) -52.5195 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) 103.1704 -DE/DX = 0.0 ! ! D11 D(2,1,3,7) -102.3177 -DE/DX = 0.0 ! ! D12 D(2,1,3,14) -0.0071 -DE/DX = 0.0 ! ! D13 D(4,1,3,6) -0.0128 -DE/DX = 0.0 ! ! D14 D(4,1,3,7) 154.4991 -DE/DX = 0.0 ! ! D15 D(4,1,3,14) -103.1903 -DE/DX = 0.0 ! ! D16 D(5,1,3,6) -154.54 -DE/DX = 0.0 ! ! D17 D(5,1,3,7) -0.0281 -DE/DX = 0.0 ! ! D18 D(5,1,3,14) 102.2825 -DE/DX = 0.0 ! ! D19 D(1,2,8,9) -109.9684 -DE/DX = 0.0 ! ! D20 D(1,2,8,10) 59.7721 -DE/DX = 0.0 ! ! D21 D(12,2,8,9) -0.6347 -DE/DX = 0.0 ! ! D22 D(12,2,8,10) 169.1058 -DE/DX = 0.0 ! ! D23 D(13,2,8,9) 155.6574 -DE/DX = 0.0 ! ! D24 D(13,2,8,10) -34.6021 -DE/DX = 0.0 ! ! D25 D(1,2,13,16) -69.2144 -DE/DX = 0.0 ! ! D26 D(8,2,13,16) 31.0294 -DE/DX = 0.0 ! ! D27 D(12,2,13,16) -171.5151 -DE/DX = 0.0 ! ! D28 D(1,3,14,10) 51.8263 -DE/DX = 0.0 ! ! D29 D(1,3,14,15) 175.2777 -DE/DX = 0.0 ! ! D30 D(1,3,14,16) -69.6888 -DE/DX = 0.0 ! ! D31 D(6,3,14,10) -70.6928 -DE/DX = 0.0 ! ! D32 D(6,3,14,15) 52.7586 -DE/DX = 0.0 ! ! D33 D(6,3,14,16) 167.7921 -DE/DX = 0.0 ! ! D34 D(7,3,14,10) 174.0286 -DE/DX = 0.0 ! ! D35 D(7,3,14,15) -62.52 -DE/DX = 0.0 ! ! D36 D(7,3,14,16) 52.5135 -DE/DX = 0.0 ! ! D37 D(2,8,10,11) -169.8869 -DE/DX = 0.0 ! ! D38 D(2,8,10,14) -0.0251 -DE/DX = 0.0 ! ! D39 D(9,8,10,11) -0.0213 -DE/DX = 0.0 ! ! D40 D(9,8,10,14) 169.8406 -DE/DX = 0.0 ! ! D41 D(8,10,14,3) -59.7357 -DE/DX = 0.0 ! ! D42 D(8,10,14,15) -169.0833 -DE/DX = 0.0 ! ! D43 D(8,10,14,16) 34.6398 -DE/DX = 0.0 ! ! D44 D(11,10,14,3) 110.0012 -DE/DX = 0.0 ! ! D45 D(11,10,14,15) 0.6536 -DE/DX = 0.0 ! ! D46 D(11,10,14,16) -155.6232 -DE/DX = 0.0 ! ! D47 D(2,13,16,14) -0.0124 -DE/DX = 0.0 ! ! D48 D(3,14,16,13) 69.2186 -DE/DX = 0.0 ! ! D49 D(10,14,16,13) -31.0249 -DE/DX = 0.0 ! ! D50 D(15,14,16,13) 171.5331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP89|Freq|RAM1|ZDO|C6H10|XT810|29-Oct-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||ts_opt||0,1|C,-0 .5247956097,-2.8241029749,-0.0018294838|C,1.5814471815,-3.0359427874,0 .1027423553|C,-0.8638520155,-1.4835436101,-0.0151188716|H,-0.553965207 ,-3.4080780341,-0.9331169125|H,-0.6327149643,-3.4096259718,0.923375287 8|H,-1.1625357345,-1.0010662248,-0.9570174448|H,-1.2419349925,-1.00276 07048,0.8994132621|C,1.9417904002,-2.2169469315,-0.9502906293|H,2.3564 384452,-2.6614529749,-1.8692798349|C,1.5992837284,-0.8621483242,-0.963 438235|H,1.7574896982,-0.2908164487,-1.8922287169|H,1.6992606142,-4.12 51248484,0.0169545577|H,1.5463708203,-2.6562485978,1.135391978|C,0.887 7342078,-0.2936097731,0.0757981744|H,0.4740530652,0.7188305675,-0.0308 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 14:05:09 2012.