Entering Link 1 = C:\G09W\l1.exe PID= 6068. 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 07-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\datransitionstate.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 -0.3691 -0.8571 0.57458 C 0.95681 -0.8571 0.57458 C 1.79646 0.89116 -0.46397 C 1.01816 1.9758 -0.46397 H 1.47691 2.98163 -0.464 C -0.43129 1.9758 -0.46396 C -1.20948 0.89092 -0.46378 H -0.89004 2.98163 -0.46397 H -2.13887 1.14396 0.00216 H -1.40439 0.61688 -1.47956 H 1.99119 0.61717 -1.4798 H 2.72592 1.14439 0.00174 H 1.30277 -0.85711 1.58711 H 1.30277 -1.7463 0.09028 H -0.71498 -0.85721 1.58714 H -0.71498 -1.74635 0.09033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.2 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.335 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.07 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.1055 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.4495 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3351 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.1055 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 112.4569 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 108.8596 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.8596 calculate D2E/DX2 analytically ! ! A4 A(7,1,15) 108.8596 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 108.8596 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 108.8866 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.4365 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 108.8639 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 108.8639 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 108.8639 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 108.8639 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 108.8905 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 115.0327 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 108.3089 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 108.3089 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 108.3089 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 108.3089 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 108.4046 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 119.8213 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 125.6618 calculate D2E/DX2 analytically ! ! A21 A(5,4,6) 114.5169 calculate D2E/DX2 analytically ! ! A22 A(4,6,7) 125.6518 calculate D2E/DX2 analytically ! ! A23 A(4,6,8) 114.5169 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 119.8313 calculate D2E/DX2 analytically ! ! A25 A(1,7,6) 115.0273 calculate D2E/DX2 analytically ! ! A26 A(1,7,9) 108.31 calculate D2E/DX2 analytically ! ! A27 A(1,7,10) 108.31 calculate D2E/DX2 analytically ! ! A28 A(6,7,9) 108.31 calculate D2E/DX2 analytically ! ! A29 A(6,7,10) 108.31 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 108.4056 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -0.001 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,13) 120.7119 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,14) -120.7138 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -120.7186 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,13) -0.0058 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,14) 118.5685 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 120.7167 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,13) -118.5704 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,14) 0.0038 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,6) -27.2498 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) -148.562 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) 94.0625 calculate D2E/DX2 analytically ! ! D13 D(15,1,7,6) 93.4679 calculate D2E/DX2 analytically ! ! D14 D(15,1,7,9) -27.8444 calculate D2E/DX2 analytically ! ! D15 D(15,1,7,10) -145.2198 calculate D2E/DX2 analytically ! ! D16 D(16,1,7,6) -147.9674 calculate D2E/DX2 analytically ! ! D17 D(16,1,7,9) 90.7203 calculate D2E/DX2 analytically ! ! D18 D(16,1,7,10) -26.6551 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 27.2559 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,11) -94.0577 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,12) 148.5694 calculate D2E/DX2 analytically ! ! D22 D(13,2,3,4) -93.457 calculate D2E/DX2 analytically ! ! D23 D(13,2,3,11) 145.2295 calculate D2E/DX2 analytically ! ! D24 D(13,2,3,12) 27.8565 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) 147.9687 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,11) 26.6552 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,12) -90.7177 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 148.6016 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,6) -31.3986 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,5) -90.0849 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,6) 89.9149 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) 27.2881 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,6) -152.7122 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,7) 0.008 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,8) 179.9999 calculate D2E/DX2 analytically ! ! D36 D(5,4,6,7) -179.9923 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,8) -0.0004 calculate D2E/DX2 analytically ! ! D38 D(4,6,7,1) 31.3834 calculate D2E/DX2 analytically ! ! D39 D(4,6,7,9) 152.6956 calculate D2E/DX2 analytically ! ! D40 D(4,6,7,10) -89.9289 calculate D2E/DX2 analytically ! ! D41 D(8,6,7,1) -148.6081 calculate D2E/DX2 analytically ! ! D42 D(8,6,7,9) -27.2959 calculate D2E/DX2 analytically ! ! D43 D(8,6,7,10) 90.0796 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.369103 -0.857102 0.574581 2 6 0 0.956813 -0.857102 0.574581 3 6 0 1.796465 0.891156 -0.463966 4 6 0 1.018164 1.975800 -0.463974 5 1 0 1.476907 2.981634 -0.463998 6 6 0 -0.431292 1.975800 -0.463959 7 6 0 -1.209478 0.890917 -0.463784 8 1 0 -0.890035 2.981634 -0.463967 9 1 0 -2.138867 1.143956 0.002164 10 1 0 -1.404393 0.616879 -1.479565 11 1 0 1.991191 0.617166 -1.479796 12 1 0 2.725921 1.144392 0.001741 13 1 0 1.302766 -0.857112 1.587111 14 1 0 1.302766 -1.746298 0.090282 15 1 0 -0.714981 -0.857214 1.587136 16 1 0 -0.714981 -1.746354 0.090329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 C 2.970634 2.200000 0.000000 4 C 3.320909 3.017895 1.334993 0.000000 5 H 4.384323 4.010615 2.114761 1.105508 0.000000 6 C 3.017907 3.321255 2.477772 1.449456 2.157064 7 C 2.200000 2.970957 3.005943 2.477773 3.404080 8 H 4.010716 4.384669 3.404024 2.157064 2.366942 9 H 2.732025 3.730299 3.970897 3.297892 4.082669 10 H 2.732025 3.459397 3.369296 2.957511 3.863331 11 H 3.459034 2.732008 1.070000 1.955649 2.624318 12 H 3.730053 2.732008 1.070000 1.955649 2.269891 13 H 1.954575 1.070000 2.739908 3.509037 4.355840 14 H 1.954575 1.070000 2.739908 3.773886 4.763496 15 H 1.070000 1.954524 3.683908 3.903436 4.873221 16 H 1.070000 1.954524 3.683892 4.143123 5.240755 6 7 8 9 10 6 C 0.000000 7 C 1.335120 0.000000 8 H 1.105508 2.114980 0.000000 9 H 1.955772 1.070000 2.270224 0.000000 10 H 1.955772 1.070000 2.624513 1.735737 0.000000 11 H 2.957404 3.369200 3.863170 4.419400 3.395584 12 H 3.297895 3.970936 4.082583 4.864788 4.419505 13 H 3.903746 3.684175 4.873527 4.284994 4.348087 14 H 4.143448 3.684191 5.241079 4.495128 3.921446 15 H 3.509051 2.739847 4.355964 2.923059 3.471728 16 H 3.773876 2.739847 4.763586 3.223215 2.919713 11 12 13 14 15 11 H 0.000000 12 H 1.735726 0.000000 13 H 3.471792 2.923147 0.000000 14 H 2.919766 3.223244 1.741019 0.000000 15 H 4.347785 4.284824 2.017747 2.665023 0.000000 16 H 3.921082 4.494893 2.665034 2.017747 1.740977 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 -1.619793 -0.663185 -0.097307 2 6 0 -1.620184 0.662731 -0.097327 3 6 0 0.385454 1.502980 0.236441 4 6 0 1.396481 0.724971 -0.156917 5 1 0 2.333706 1.183985 -0.521696 6 6 0 1.396903 -0.724485 -0.156910 7 6 0 0.386051 -1.502963 0.236403 8 1 0 2.334393 -1.182957 -0.521690 9 1 0 0.453148 -2.432340 -0.289579 10 1 0 0.499132 -1.697829 1.282414 11 1 0 0.498481 1.697755 1.282476 12 1 0 0.452272 2.432448 -0.289414 13 1 0 -1.987518 1.008562 -1.040919 14 1 0 -2.273296 1.008503 0.676486 15 1 0 -1.987028 -1.009185 -1.040876 16 1 0 -2.272769 -1.009244 0.676492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5395826 3.3053680 2.0574857 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 139.4857768259 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.266963541834 A.U. after 13 cycles Convg = 0.9133D-08 -V/T = 1.0125 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.21D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.45D-03 Max=4.32D-02 LinEq1: Iter= 2 NonCon= 48 RMS=8.54D-04 Max=9.99D-03 LinEq1: Iter= 3 NonCon= 48 RMS=1.50D-04 Max=1.15D-03 LinEq1: Iter= 4 NonCon= 48 RMS=2.59D-05 Max=1.98D-04 LinEq1: Iter= 5 NonCon= 30 RMS=4.88D-06 Max=6.15D-05 LinEq1: Iter= 6 NonCon= 2 RMS=1.25D-06 Max=1.59D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.59D-07 Max=1.87D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.35421 -1.24578 -1.15415 -0.88317 -0.79060 Alpha occ. eigenvalues -- -0.66246 -0.60664 -0.58852 -0.53544 -0.51247 Alpha occ. eigenvalues -- -0.50705 -0.49215 -0.47306 -0.41500 -0.39478 Alpha occ. eigenvalues -- -0.31896 -0.31889 Alpha virt. eigenvalues -- 0.00800 0.01712 0.07732 0.15260 0.16209 Alpha virt. eigenvalues -- 0.16706 0.17068 0.18651 0.18805 0.18849 Alpha virt. eigenvalues -- 0.18942 0.18978 0.20324 0.20599 0.20866 Alpha virt. eigenvalues -- 0.21417 0.22420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.161668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.161667 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.131889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.173051 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.881198 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.173060 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.131876 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.881178 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.924286 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892234 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892233 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924286 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.917193 0.000000 0.000000 0.000000 14 H 0.000000 0.918482 0.000000 0.000000 15 H 0.000000 0.000000 0.917205 0.000000 16 H 0.000000 0.000000 0.000000 0.918495 Mulliken atomic charges: 1 1 C -0.161668 2 C -0.161667 3 C -0.131889 4 C -0.173051 5 H 0.118802 6 C -0.173060 7 C -0.131876 8 H 0.118822 9 H 0.075714 10 H 0.107766 11 H 0.107767 12 H 0.075714 13 H 0.082807 14 H 0.081518 15 H 0.082795 16 H 0.081505 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002632 2 C 0.002658 3 C 0.051592 4 C -0.054248 6 C -0.054238 7 C 0.051604 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.161668 2 C -0.161667 3 C -0.131889 4 C -0.173051 5 H 0.118802 6 C -0.173060 7 C -0.131876 8 H 0.118822 9 H 0.075714 10 H 0.107766 11 H 0.107767 12 H 0.075714 13 H 0.082807 14 H 0.081518 15 H 0.082795 16 H 0.081505 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002632 2 C 0.002658 3 C 0.051592 4 C -0.054248 5 H 0.000000 6 C -0.054238 7 C 0.051604 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0097 Y= 0.0000 Z= 0.1609 Tot= 0.1611 N-N= 1.394857768259D+02 E-N=-2.345118188205D+02 KE=-2.141914295457D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 74.067 -0.006 67.982 0.451 0.000 21.423 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.122279029 0.046433923 -0.027021366 2 6 0.122252523 0.046465469 -0.027039275 3 6 0.034284060 -0.090504725 0.020279911 4 6 -0.169575478 0.084280532 0.004804034 5 1 0.000379583 0.000956553 0.008265449 6 6 0.169463829 0.084141707 0.004792780 7 6 -0.034152783 -0.090361739 0.020288032 8 1 -0.000387560 0.000937564 0.008264437 9 1 -0.031046589 -0.012142413 0.023878259 10 1 0.002068167 -0.039369955 -0.024032537 11 1 -0.002060841 -0.039378568 -0.024038386 12 1 0.031064351 -0.012142438 0.023874150 13 1 0.034502143 0.020884058 0.023560164 14 1 0.034575227 -0.010538564 -0.029720114 15 1 -0.034507282 0.020883447 0.023567852 16 1 -0.034580324 -0.010544851 -0.029723391 ------------------------------------------------------------------- Cartesian Forces: Max 0.169575478 RMS 0.054659864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.167868228 RMS 0.032392597 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08990 -0.00078 0.00052 0.00415 0.00743 Eigenvalues --- 0.01641 0.01669 0.01919 0.02586 0.02730 Eigenvalues --- 0.02852 0.03404 0.03725 0.03753 0.04023 Eigenvalues --- 0.04165 0.05478 0.05877 0.06065 0.06303 Eigenvalues --- 0.07583 0.07587 0.08682 0.11495 0.11687 Eigenvalues --- 0.12023 0.13043 0.14921 0.34426 0.35409 Eigenvalues --- 0.39077 0.39144 0.39188 0.39457 0.41821 Eigenvalues --- 0.42157 0.42335 0.42613 0.45075 0.78818 Eigenvalues --- 0.79077 0.86358 Eigenvectors required to have negative eigenvalues: R5 R2 D30 D43 D40 1 -0.61832 -0.61832 0.14979 -0.14978 -0.11638 D31 R12 R1 A14 A27 1 0.11637 -0.10251 0.10182 0.10084 0.10082 RFO step: Lambda0=6.202641476D-02 Lambda=-1.49708036D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.05313650 RMS(Int)= 0.00244245 Iteration 2 RMS(Cart)= 0.00230113 RMS(Int)= 0.00113371 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00113371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00113371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.16787 0.00000 0.03534 0.03500 2.54062 R2 4.15740 -0.06976 0.00000 0.11723 0.11697 4.27437 R3 2.02201 0.03345 0.00000 0.01793 0.01793 2.03994 R4 2.02201 0.03339 0.00000 0.01894 0.01894 2.04094 R5 4.15740 -0.06976 0.00000 0.12083 0.12080 4.27820 R6 2.02201 0.03345 0.00000 0.01826 0.01826 2.04027 R7 2.02201 0.03339 0.00000 0.01853 0.01853 2.04054 R8 2.52277 0.11982 0.00000 0.03363 0.03371 2.55648 R9 2.02201 0.03253 0.00000 0.01545 0.01545 2.03746 R10 2.02201 0.03450 0.00000 0.02239 0.02239 2.04440 R11 2.08911 0.00103 0.00000 0.00243 0.00243 2.09154 R12 2.73907 -0.08245 0.00000 -0.04292 -0.04255 2.69652 R13 2.52301 0.11963 0.00000 0.03334 0.03369 2.55670 R14 2.08911 0.00101 0.00000 0.00241 0.00241 2.09152 R15 2.02201 0.03449 0.00000 0.02253 0.02253 2.04454 R16 2.02201 0.03252 0.00000 0.01495 0.01495 2.03696 A1 1.96274 -0.00188 0.00000 -0.01080 -0.01189 1.95086 A2 1.89996 0.01798 0.00000 0.05170 0.05122 1.95117 A3 1.89996 0.01854 0.00000 0.04026 0.03917 1.93913 A4 1.89996 -0.01869 0.00000 -0.04420 -0.04395 1.85601 A5 1.89996 -0.01889 0.00000 -0.06448 -0.06348 1.83647 A6 1.90043 0.00313 0.00000 0.02903 0.02482 1.92525 A7 1.96239 -0.00186 0.00000 -0.00769 -0.00856 1.95383 A8 1.90003 0.01796 0.00000 0.04862 0.04741 1.94744 A9 1.90003 0.01853 0.00000 0.04381 0.04357 1.94361 A10 1.90003 -0.01868 0.00000 -0.06155 -0.06057 1.83947 A11 1.90003 -0.01890 0.00000 -0.05135 -0.05126 1.84878 A12 1.90050 0.00313 0.00000 0.02962 0.02519 1.92569 A13 2.00770 -0.01062 0.00000 -0.01268 -0.01274 1.99496 A14 1.89035 -0.01763 0.00000 -0.08227 -0.08171 1.80864 A15 1.89035 -0.01518 0.00000 -0.02835 -0.02847 1.86188 A16 1.89035 0.02080 0.00000 0.06917 0.06761 1.95795 A17 1.89035 0.01771 0.00000 0.02791 0.02751 1.91785 A18 1.89202 0.00583 0.00000 0.02912 0.02537 1.91739 A19 2.09128 -0.00519 0.00000 -0.00733 -0.00698 2.08429 A20 2.19321 0.01048 0.00000 0.01465 0.01383 2.20704 A21 1.99870 -0.00530 0.00000 -0.00732 -0.00697 1.99173 A22 2.19304 0.01052 0.00000 0.01418 0.01364 2.20667 A23 1.99870 -0.00530 0.00000 -0.00752 -0.00735 1.99134 A24 2.09145 -0.00522 0.00000 -0.00667 -0.00650 2.08495 A25 2.00761 -0.01059 0.00000 -0.02274 -0.02335 1.98426 A26 1.89037 -0.01518 0.00000 -0.02911 -0.02880 1.86156 A27 1.89037 -0.01764 0.00000 -0.07391 -0.07316 1.81721 A28 1.89037 0.01769 0.00000 0.02640 0.02538 1.91575 A29 1.89037 0.02079 0.00000 0.07359 0.07243 1.96280 A30 1.89203 0.00584 0.00000 0.02906 0.02543 1.91747 D1 -0.00002 -0.00001 0.00000 0.08044 0.07979 0.07977 D2 2.10682 -0.01244 0.00000 0.03126 0.02979 2.13661 D3 -2.10685 0.01231 0.00000 0.12006 0.12056 -1.98629 D4 -2.10694 0.01244 0.00000 0.10766 0.10836 -1.99858 D5 -0.00010 0.00000 0.00000 0.05849 0.05836 0.05826 D6 2.06941 0.02476 0.00000 0.14729 0.14913 2.21854 D7 2.10690 -0.01232 0.00000 0.01986 0.01856 2.12546 D8 -2.06944 -0.02476 0.00000 -0.02931 -0.03144 -2.10088 D9 0.00007 0.00000 0.00000 0.05949 0.05934 0.05940 D10 -0.47560 -0.00035 0.00000 -0.08895 -0.08881 -0.56441 D11 -2.59290 -0.00474 0.00000 -0.08602 -0.08535 -2.67825 D12 1.64170 0.00620 0.00000 -0.06443 -0.06423 1.57747 D13 1.63132 0.00829 0.00000 -0.06104 -0.06189 1.56943 D14 -0.48598 0.00391 0.00000 -0.05810 -0.05843 -0.54440 D15 -2.53456 0.01484 0.00000 -0.03651 -0.03731 -2.57188 D16 -2.58252 -0.00956 0.00000 -0.08859 -0.08849 -2.67101 D17 1.58337 -0.01394 0.00000 -0.08566 -0.08502 1.49834 D18 -0.46522 -0.00301 0.00000 -0.06407 -0.06391 -0.52913 D19 0.47570 0.00034 0.00000 -0.05228 -0.05280 0.42291 D20 -1.64162 -0.00620 0.00000 -0.07159 -0.07166 -1.71328 D21 2.59302 0.00473 0.00000 -0.04594 -0.04675 2.54628 D22 -1.63113 -0.00830 0.00000 -0.06646 -0.06622 -1.69736 D23 2.53473 -0.01484 0.00000 -0.08577 -0.08509 2.44965 D24 0.48619 -0.00391 0.00000 -0.06013 -0.06017 0.42602 D25 2.58254 0.00955 0.00000 -0.03717 -0.03806 2.54448 D26 0.46522 0.00301 0.00000 -0.05648 -0.05692 0.40830 D27 -1.58332 0.01394 0.00000 -0.03083 -0.03201 -1.61533 D28 2.59359 -0.00489 0.00000 -0.03949 -0.03927 2.55431 D29 -0.54801 -0.00548 0.00000 -0.02148 -0.02148 -0.56949 D30 -1.57228 -0.01925 0.00000 -0.10256 -0.10408 -1.67636 D31 1.56931 -0.01984 0.00000 -0.08454 -0.08629 1.48302 D32 0.47627 0.00861 0.00000 -0.01523 -0.01426 0.46201 D33 -2.66533 0.00802 0.00000 0.00278 0.00353 -2.66180 D34 0.00014 0.00000 0.00000 0.01191 0.01191 0.01205 D35 3.14159 0.00057 0.00000 -0.01085 -0.01081 3.13078 D36 -3.14146 -0.00057 0.00000 0.02909 0.02889 -3.11257 D37 -0.00001 0.00000 0.00000 0.00632 0.00616 0.00616 D38 0.54774 0.00549 0.00000 0.03923 0.03890 0.58664 D39 2.66504 -0.00801 0.00000 0.00609 0.00485 2.66989 D40 -1.56956 0.01984 0.00000 0.09494 0.09655 -1.47300 D41 -2.59370 0.00489 0.00000 0.06310 0.06273 -2.53097 D42 -0.47640 -0.00861 0.00000 0.02997 0.02868 -0.44773 D43 1.57219 0.01924 0.00000 0.11882 0.12038 1.69257 Item Value Threshold Converged? Maximum Force 0.167868 0.000450 NO RMS Force 0.032393 0.000300 NO Maximum Displacement 0.183369 0.001800 NO RMS Displacement 0.052820 0.001200 NO Predicted change in Energy=-3.426634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378624 -0.868707 0.620485 2 6 0 0.964492 -0.899219 0.569331 3 6 0 1.812947 0.920580 -0.476520 4 6 0 1.002821 2.003795 -0.454156 5 1 0 1.448864 3.015279 -0.399928 6 6 0 -0.423964 1.996017 -0.473603 7 6 0 -1.221162 0.903328 -0.504771 8 1 0 -0.881844 3.003011 -0.437904 9 1 0 -2.175712 1.133797 -0.050594 10 1 0 -1.371828 0.531903 -1.505389 11 1 0 2.000013 0.572806 -1.479776 12 1 0 2.749650 1.151463 0.013047 13 1 0 1.399801 -0.890914 1.557314 14 1 0 1.317509 -1.753354 0.010930 15 1 0 -0.739261 -0.784012 1.634421 16 1 0 -0.805840 -1.737621 0.142029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344437 0.000000 3 C 3.034461 2.263924 0.000000 4 C 3.363705 3.078390 1.352833 0.000000 5 H 4.412064 4.061697 2.127484 1.106795 0.000000 6 C 3.066876 3.376079 2.482003 1.426938 2.133497 7 C 2.261897 3.029844 3.034290 2.481873 3.405932 8 H 4.045197 4.432932 3.405864 2.133228 2.331050 9 H 2.773065 3.791878 4.016998 3.320065 4.098727 10 H 2.732673 3.436708 3.369336 2.985048 3.917333 11 H 3.485251 2.727270 1.078176 2.023369 2.726814 12 H 3.773085 2.775164 1.081849 1.999040 2.310066 13 H 2.010209 1.079664 2.754756 3.547244 4.369388 14 H 2.007741 1.079805 2.762787 3.798882 4.788103 15 H 1.079490 2.012577 3.724980 3.894724 4.833331 16 H 1.080021 2.004889 3.782418 4.198200 5.288428 6 7 8 9 10 6 C 0.000000 7 C 1.352947 0.000000 8 H 1.106782 2.127975 0.000000 9 H 1.997744 1.081923 2.306093 0.000000 10 H 2.026488 1.077911 2.736052 1.767748 0.000000 11 H 2.985562 3.381694 3.911074 4.449040 3.372186 12 H 3.319928 4.012114 4.101139 4.925805 4.435773 13 H 3.973048 3.786944 4.934516 4.412382 4.368808 14 H 4.162365 3.710628 5.259432 4.532330 3.841114 15 H 3.503105 2.766855 4.319307 2.929276 3.462684 16 H 3.803273 2.750537 4.776578 3.187271 2.860956 11 12 13 14 15 11 H 0.000000 12 H 1.767858 0.000000 13 H 3.424419 2.894504 0.000000 14 H 2.845881 3.238672 1.772535 0.000000 15 H 4.363806 4.306672 2.143119 2.793859 0.000000 16 H 3.980093 4.583116 2.754051 2.127450 1.772297 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 -1.649894 -0.674651 -0.141987 2 6 0 -1.662767 0.668205 -0.078109 3 6 0 0.409927 1.519842 0.244395 4 6 0 1.413913 0.713441 -0.170195 5 1 0 2.336831 1.163044 -0.583808 6 6 0 1.416710 -0.713411 -0.154737 7 6 0 0.410484 -1.514375 0.265301 8 1 0 2.344047 -1.167790 -0.552925 9 1 0 0.463694 -2.466858 -0.245093 10 1 0 0.425213 -1.669111 1.331946 11 1 0 0.446946 1.702907 1.306270 12 1 0 0.446732 2.458695 -0.291887 13 1 0 -2.012231 1.106322 -1.000932 14 1 0 -2.258811 1.016764 0.752081 15 1 0 -1.935773 -1.032142 -1.119624 16 1 0 -2.286891 -1.106141 0.615967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4492020 3.1973529 2.0088765 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.4914740173 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) = 0.232373258311 A.U. after 15 cycles Convg = 0.2852D-08 -V/T = 1.0109 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 -0.072357263 0.028243646 -0.013014573 2 6 0.072410772 0.025810950 -0.017406239 3 6 0.025979670 -0.052297376 0.009931023 4 6 -0.115087942 0.049945302 0.000594583 5 1 0.001582575 -0.000467997 0.010494693 6 6 0.114181420 0.051232051 0.003301146 7 6 -0.025300114 -0.051265904 0.010804690 8 1 -0.001853551 -0.000422995 0.010416660 9 1 -0.020751904 -0.010972086 0.015781432 10 1 0.007375285 -0.033844675 -0.011526776 11 1 -0.006453431 -0.033759481 -0.012430145 12 1 0.020301607 -0.010910962 0.016229835 13 1 0.026322055 0.019865086 0.012121680 14 1 0.024682232 -0.001218080 -0.024907512 15 1 -0.024168881 0.021198454 0.012948276 16 1 -0.026862530 -0.001135933 -0.023338772 ------------------------------------------------------------------- Cartesian Forces: Max 0.115087942 RMS 0.035397860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104828102 RMS 0.022051397 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09543 0.00011 0.00155 0.00415 0.00743 Eigenvalues --- 0.01656 0.01675 0.01918 0.02583 0.02728 Eigenvalues --- 0.02849 0.03402 0.03712 0.03749 0.04018 Eigenvalues --- 0.04161 0.05475 0.05859 0.06049 0.06279 Eigenvalues --- 0.07450 0.07575 0.08672 0.11431 0.11695 Eigenvalues --- 0.12018 0.12966 0.14908 0.34429 0.35408 Eigenvalues --- 0.39077 0.39144 0.39188 0.39457 0.41785 Eigenvalues --- 0.42159 0.42335 0.42612 0.45198 0.78782 Eigenvalues --- 0.79052 0.86225 Eigenvectors required to have negative eigenvalues: R2 R5 D30 D43 D31 1 -0.61323 -0.61307 0.15594 -0.15545 0.12377 D40 D6 R12 D8 A27 1 -0.12212 -0.10902 -0.10708 0.10565 0.10381 RFO step: Lambda0=3.401436594D-02 Lambda=-1.02477555D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.553 Iteration 1 RMS(Cart)= 0.04763978 RMS(Int)= 0.00281516 Iteration 2 RMS(Cart)= 0.00210303 RMS(Int)= 0.00171685 Iteration 3 RMS(Cart)= 0.00000232 RMS(Int)= 0.00171685 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54062 0.10483 0.00000 0.01988 0.01954 2.56015 R2 4.27437 -0.05656 0.00000 0.07489 0.07474 4.34910 R3 2.03994 0.02190 0.00000 0.01494 0.01494 2.05488 R4 2.04094 0.02188 0.00000 0.01582 0.01582 2.05676 R5 4.27820 -0.05676 0.00000 0.07391 0.07380 4.35199 R6 2.04027 0.02186 0.00000 0.01469 0.01469 2.05496 R7 2.04054 0.02191 0.00000 0.01611 0.01611 2.05665 R8 2.55648 0.07539 0.00000 0.02195 0.02216 2.57865 R9 2.03746 0.02134 0.00000 0.01189 0.01189 2.04934 R10 2.04440 0.02259 0.00000 0.01930 0.01930 2.06369 R11 2.09154 0.00072 0.00000 0.00215 0.00215 2.09369 R12 2.69652 -0.05500 0.00000 -0.03126 -0.03091 2.66562 R13 2.55670 0.07458 0.00000 0.02165 0.02186 2.57856 R14 2.09152 0.00072 0.00000 0.00220 0.00220 2.09372 R15 2.04454 0.02260 0.00000 0.01932 0.01932 2.06385 R16 2.03696 0.02133 0.00000 0.01193 0.01193 2.04888 A1 1.95086 -0.00018 0.00000 -0.00633 -0.00644 1.94441 A2 1.95117 0.01356 0.00000 0.05797 0.05611 2.00728 A3 1.93913 0.01406 0.00000 0.04747 0.04583 1.98495 A4 1.85601 -0.01538 0.00000 -0.06528 -0.06459 1.79142 A5 1.83647 -0.01678 0.00000 -0.07651 -0.07587 1.76061 A6 1.92525 0.00172 0.00000 0.03056 0.02393 1.94917 A7 1.95383 -0.00005 0.00000 -0.00360 -0.00381 1.95003 A8 1.94744 0.01428 0.00000 0.05945 0.05763 2.00507 A9 1.94361 0.01331 0.00000 0.04545 0.04400 1.98761 A10 1.83947 -0.01644 0.00000 -0.06989 -0.06915 1.77032 A11 1.84878 -0.01585 0.00000 -0.07420 -0.07366 1.77512 A12 1.92569 0.00168 0.00000 0.03059 0.02385 1.94954 A13 1.99496 -0.00847 0.00000 -0.02223 -0.02175 1.97321 A14 1.80864 -0.01578 0.00000 -0.09674 -0.09549 1.71314 A15 1.86188 -0.01177 0.00000 -0.03435 -0.03422 1.82766 A16 1.95795 0.01689 0.00000 0.08242 0.07935 2.03730 A17 1.91785 0.01304 0.00000 0.03163 0.02991 1.94777 A18 1.91739 0.00362 0.00000 0.03007 0.02444 1.94183 A19 2.08429 -0.00526 0.00000 -0.00956 -0.00932 2.07497 A20 2.20704 0.00691 0.00000 0.01010 0.00931 2.21636 A21 1.99173 -0.00167 0.00000 -0.00093 -0.00068 1.99105 A22 2.20667 0.00645 0.00000 0.01039 0.00962 2.21629 A23 1.99134 -0.00137 0.00000 -0.00093 -0.00069 1.99066 A24 2.08495 -0.00509 0.00000 -0.00999 -0.00976 2.07519 A25 1.98426 -0.00874 0.00000 -0.02274 -0.02230 1.96195 A26 1.86156 -0.01221 0.00000 -0.03475 -0.03460 1.82696 A27 1.81721 -0.01504 0.00000 -0.09552 -0.09426 1.72294 A28 1.91575 0.01350 0.00000 0.03145 0.02970 1.94545 A29 1.96280 0.01638 0.00000 0.08214 0.07910 2.04190 A30 1.91747 0.00362 0.00000 0.03015 0.02452 1.94199 D1 0.07977 0.00073 0.00000 0.00300 0.00295 0.08272 D2 2.13661 -0.01059 0.00000 -0.04821 -0.04962 2.08699 D3 -1.98629 0.01191 0.00000 0.06885 0.06992 -1.91637 D4 -1.99858 0.01122 0.00000 0.05104 0.05240 -1.94618 D5 0.05826 -0.00010 0.00000 -0.00017 -0.00017 0.05809 D6 2.21854 0.02241 0.00000 0.11689 0.11937 2.33791 D7 2.12546 -0.01130 0.00000 -0.06613 -0.06729 2.05817 D8 -2.10088 -0.02262 0.00000 -0.11734 -0.11986 -2.22074 D9 0.05940 -0.00012 0.00000 -0.00028 -0.00032 0.05908 D10 -0.56441 -0.00085 0.00000 -0.02827 -0.02793 -0.59234 D11 -2.67825 -0.00393 0.00000 -0.02962 -0.02849 -2.70674 D12 1.57747 0.00407 0.00000 -0.00513 -0.00472 1.57275 D13 1.56943 0.00564 0.00000 -0.00355 -0.00467 1.56476 D14 -0.54440 0.00255 0.00000 -0.00491 -0.00523 -0.54964 D15 -2.57188 0.01056 0.00000 0.01959 0.01854 -2.55333 D16 -2.67101 -0.00727 0.00000 -0.03432 -0.03368 -2.70469 D17 1.49834 -0.01035 0.00000 -0.03568 -0.03424 1.46411 D18 -0.52913 -0.00235 0.00000 -0.01119 -0.01046 -0.53959 D19 0.42291 0.00158 0.00000 0.02229 0.02197 0.44488 D20 -1.71328 -0.00361 0.00000 -0.00040 -0.00078 -1.71406 D21 2.54628 0.00432 0.00000 0.02373 0.02262 2.56890 D22 -1.69736 -0.00526 0.00000 -0.00335 -0.00220 -1.69955 D23 2.44965 -0.01046 0.00000 -0.02603 -0.02495 2.42470 D24 0.42602 -0.00252 0.00000 -0.00191 -0.00155 0.42447 D25 2.54448 0.00759 0.00000 0.02779 0.02702 2.57150 D26 0.40830 0.00240 0.00000 0.00511 0.00427 0.41257 D27 -1.61533 0.01033 0.00000 0.02923 0.02767 -1.58766 D28 2.55431 -0.00498 0.00000 -0.06515 -0.06466 2.48965 D29 -0.56949 -0.00435 0.00000 -0.03656 -0.03642 -0.60592 D30 -1.67636 -0.01916 0.00000 -0.14676 -0.14903 -1.82539 D31 1.48302 -0.01853 0.00000 -0.11817 -0.12079 1.36223 D32 0.46201 0.00643 0.00000 -0.02888 -0.02731 0.43469 D33 -2.66180 0.00706 0.00000 -0.00029 0.00093 -2.66087 D34 0.01205 0.00034 0.00000 0.00039 0.00039 0.01244 D35 3.13078 -0.00024 0.00000 -0.02708 -0.02689 3.10389 D36 -3.11257 0.00098 0.00000 0.02776 0.02756 -3.08501 D37 0.00616 0.00040 0.00000 0.00029 0.00028 0.00643 D38 0.58664 0.00510 0.00000 0.03727 0.03711 0.62376 D39 2.66989 -0.00671 0.00000 0.00016 -0.00109 2.66880 D40 -1.47300 0.01900 0.00000 0.11833 0.12093 -1.35207 D41 -2.53097 0.00566 0.00000 0.06595 0.06545 -2.46553 D42 -0.44773 -0.00614 0.00000 0.02883 0.02725 -0.42048 D43 1.69257 0.01957 0.00000 0.14700 0.14926 1.84183 Item Value Threshold Converged? Maximum Force 0.104828 0.000450 NO RMS Force 0.022051 0.000300 NO Maximum Displacement 0.169596 0.001800 NO RMS Displacement 0.047122 0.001200 NO Predicted change in Energy=-3.338135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384084 -0.877165 0.636180 2 6 0 0.969225 -0.909105 0.581900 3 6 0 1.822712 0.934319 -0.503017 4 6 0 0.994559 2.017472 -0.448505 5 1 0 1.439171 3.026037 -0.336116 6 6 0 -0.415858 2.009273 -0.468622 7 6 0 -1.229565 0.915824 -0.533011 8 1 0 -0.874714 3.013436 -0.375574 9 1 0 -2.200644 1.112668 -0.073621 10 1 0 -1.341597 0.442157 -1.501838 11 1 0 1.972518 0.483436 -1.477864 12 1 0 2.775592 1.131489 -0.007297 13 1 0 1.467529 -0.841620 1.546089 14 1 0 1.366923 -1.723628 -0.020473 15 1 0 -0.800988 -0.731256 1.629824 16 1 0 -0.862918 -1.705187 0.116863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354774 0.000000 3 C 3.073954 2.302976 0.000000 4 C 3.384689 3.102778 1.364562 0.000000 5 H 4.416402 4.068040 2.133130 1.107933 0.000000 6 C 3.090813 3.396908 2.483527 1.410584 2.119551 7 C 2.301446 3.067258 3.052480 2.483444 3.407920 8 H 4.049832 4.438829 3.408090 2.119303 2.314256 9 H 2.786242 3.816457 4.050134 3.341935 4.120453 10 H 2.688599 3.392311 3.354507 3.008114 3.970896 11 H 3.445865 2.681118 1.084466 2.090275 2.837758 12 H 3.798988 2.788215 1.092060 2.037574 2.341678 13 H 2.063412 1.087438 2.734767 3.518027 4.301427 14 H 2.052734 1.088331 2.739576 3.783873 4.760690 15 H 1.087395 2.064808 3.769211 3.885736 4.795882 16 H 1.088390 2.051037 3.816262 4.198577 5.281030 6 7 8 9 10 6 C 0.000000 7 C 1.364513 0.000000 8 H 1.107949 2.133232 0.000000 9 H 2.036022 1.092145 2.337131 0.000000 10 H 2.092936 1.084223 2.845685 1.796483 0.000000 11 H 3.008503 3.366458 3.965183 4.447821 3.314458 12 H 3.341957 4.045265 4.123358 4.976713 4.433968 13 H 3.966585 3.832177 4.903096 4.460739 4.339255 14 H 4.160973 3.737801 5.252696 4.557953 3.771094 15 H 3.473082 2.752164 4.248503 2.874164 3.387694 16 H 3.786802 2.725154 4.744263 3.125076 2.731375 11 12 13 14 15 11 H 0.000000 12 H 1.796516 0.000000 13 H 3.339922 2.831466 0.000000 14 H 2.713276 3.183743 1.800604 0.000000 15 H 4.338841 4.352230 2.272743 2.899676 0.000000 16 H 3.920831 4.615290 2.866953 2.234143 1.800397 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 -1.667204 -0.679551 -0.160474 2 6 0 -1.680055 0.673506 -0.093509 3 6 0 0.427634 1.529419 0.265323 4 6 0 1.421496 0.704590 -0.175046 5 1 0 2.322789 1.152455 -0.638297 6 6 0 1.423496 -0.705895 -0.158396 7 6 0 0.426428 -1.522970 0.288975 8 1 0 2.329168 -1.161556 -0.605253 9 1 0 0.448110 -2.492211 -0.213898 10 1 0 0.329823 -1.639030 1.362630 11 1 0 0.354000 1.675244 1.337413 12 1 0 0.433272 2.484221 -0.264693 13 1 0 -1.961919 1.174634 -1.016517 14 1 0 -2.226731 1.067175 0.761263 15 1 0 -1.884706 -1.093313 -1.142269 16 1 0 -2.254582 -1.162220 0.618377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771480 3.1576329 1.9906546 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 137.9888966174 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) = 0.198387166867 A.U. after 15 cycles Convg = 0.2710D-08 -V/T = 1.0093 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 -0.032839077 0.008348555 -0.002519454 2 6 0.032907467 0.006926812 -0.005202047 3 6 0.019003146 -0.017409252 0.001215158 4 6 -0.061005177 0.022436593 -0.002452750 5 1 0.001829672 -0.001779893 0.012156041 6 6 0.060662859 0.023261145 -0.000798984 7 6 -0.018631249 -0.016785693 0.001571481 8 1 -0.002137264 -0.001709835 0.012003704 9 1 -0.012040192 -0.008999069 0.008621291 10 1 0.011145118 -0.027316292 -0.001612538 11 1 -0.010668405 -0.027535612 -0.002493813 12 1 0.011804609 -0.008843665 0.008818562 13 1 0.017353524 0.019162663 0.003669579 14 1 0.016790042 0.005300790 -0.018703839 15 1 -0.015752319 0.019123400 0.004187763 16 1 -0.018422756 0.005819354 -0.018460154 ------------------------------------------------------------------- Cartesian Forces: Max 0.061005177 RMS 0.019040502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054494253 RMS 0.013351865 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.10531 0.00032 0.00254 0.00414 0.00743 Eigenvalues --- 0.01666 0.01793 0.01917 0.02564 0.02721 Eigenvalues --- 0.02830 0.03389 0.03663 0.03753 0.04001 Eigenvalues --- 0.04149 0.05462 0.05812 0.06007 0.06181 Eigenvalues --- 0.07091 0.07544 0.08644 0.11226 0.11711 Eigenvalues --- 0.12003 0.12698 0.14864 0.34426 0.35404 Eigenvalues --- 0.39077 0.39143 0.39187 0.39456 0.41625 Eigenvalues --- 0.42158 0.42334 0.42611 0.45392 0.78665 Eigenvalues --- 0.79038 0.85970 Eigenvectors required to have negative eigenvalues: R2 R5 D30 D43 D31 1 -0.60293 -0.60282 0.16521 -0.16376 0.13625 D40 D8 D6 R12 A14 1 -0.13386 0.12498 -0.12361 -0.11974 0.10982 RFO step: Lambda0=8.947501559D-03 Lambda=-6.84761630D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.06537756 RMS(Int)= 0.00351063 Iteration 2 RMS(Cart)= 0.00268332 RMS(Int)= 0.00220584 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00220584 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00220584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56015 0.05449 0.00000 0.00954 0.00911 2.56926 R2 4.34910 -0.03918 0.00000 -0.03709 -0.03728 4.31183 R3 2.05488 0.01243 0.00000 0.01127 0.01127 2.06615 R4 2.05676 0.01249 0.00000 0.01266 0.01266 2.06941 R5 4.35199 -0.03935 0.00000 -0.03876 -0.03890 4.31309 R6 2.05496 0.01239 0.00000 0.01092 0.01092 2.06588 R7 2.05665 0.01252 0.00000 0.01311 0.01311 2.06976 R8 2.57865 0.03701 0.00000 0.00917 0.00941 2.58806 R9 2.04934 0.01222 0.00000 0.01012 0.01012 2.05946 R10 2.06369 0.01271 0.00000 0.01427 0.01427 2.07796 R11 2.09369 0.00035 0.00000 0.00037 0.00037 2.09406 R12 2.66562 -0.02643 0.00000 -0.00714 -0.00671 2.65891 R13 2.57856 0.03659 0.00000 0.00859 0.00886 2.58742 R14 2.09372 0.00034 0.00000 0.00040 0.00040 2.09412 R15 2.06385 0.01271 0.00000 0.01425 0.01425 2.07811 R16 2.04888 0.01222 0.00000 0.01026 0.01026 2.05915 A1 1.94441 0.00077 0.00000 0.00247 0.00222 1.94663 A2 2.00728 0.00989 0.00000 0.05931 0.05682 2.06410 A3 1.98495 0.00963 0.00000 0.04651 0.04422 2.02918 A4 1.79142 -0.01247 0.00000 -0.07622 -0.07510 1.71632 A5 1.76061 -0.01387 0.00000 -0.09174 -0.09068 1.66993 A6 1.94917 0.00046 0.00000 0.02555 0.01694 1.96611 A7 1.95003 0.00107 0.00000 0.00665 0.00627 1.95630 A8 2.00507 0.01053 0.00000 0.06305 0.06061 2.06568 A9 1.98761 0.00893 0.00000 0.04214 0.04018 2.02778 A10 1.77032 -0.01353 0.00000 -0.08489 -0.08364 1.68668 A11 1.77512 -0.01306 0.00000 -0.08654 -0.08566 1.68946 A12 1.94954 0.00043 0.00000 0.02546 0.01664 1.96618 A13 1.97321 -0.00652 0.00000 -0.02802 -0.02725 1.94596 A14 1.71314 -0.01321 0.00000 -0.10628 -0.10438 1.60877 A15 1.82766 -0.00827 0.00000 -0.03346 -0.03283 1.79482 A16 2.03730 0.01226 0.00000 0.07730 0.07227 2.10957 A17 1.94777 0.00882 0.00000 0.03497 0.03241 1.98018 A18 1.94183 0.00178 0.00000 0.02654 0.02000 1.96183 A19 2.07497 -0.00452 0.00000 -0.01149 -0.01116 2.06382 A20 2.21636 0.00381 0.00000 0.00379 0.00275 2.21910 A21 1.99105 0.00066 0.00000 0.00658 0.00692 1.99797 A22 2.21629 0.00352 0.00000 0.00348 0.00249 2.21878 A23 1.99066 0.00087 0.00000 0.00711 0.00743 1.99809 A24 2.07519 -0.00444 0.00000 -0.01184 -0.01152 2.06366 A25 1.96195 -0.00663 0.00000 -0.02761 -0.02692 1.93503 A26 1.82696 -0.00860 0.00000 -0.03490 -0.03425 1.79271 A27 1.72294 -0.01269 0.00000 -0.10434 -0.10250 1.62045 A28 1.94545 0.00913 0.00000 0.03584 0.03327 1.97872 A29 2.04190 0.01184 0.00000 0.07548 0.07059 2.11249 A30 1.94199 0.00178 0.00000 0.02648 0.01993 1.96192 D1 0.08272 0.00049 0.00000 0.00093 0.00087 0.08359 D2 2.08699 -0.00922 0.00000 -0.06202 -0.06349 2.02351 D3 -1.91637 0.01061 0.00000 0.07917 0.08022 -1.83615 D4 -1.94618 0.00942 0.00000 0.05788 0.05928 -1.88690 D5 0.05809 -0.00028 0.00000 -0.00507 -0.00507 0.05302 D6 2.33791 0.01954 0.00000 0.13613 0.13863 2.47654 D7 2.05817 -0.01047 0.00000 -0.08387 -0.08507 1.97311 D8 -2.22074 -0.02018 0.00000 -0.14682 -0.14942 -2.37016 D9 0.05908 -0.00035 0.00000 -0.00563 -0.00572 0.05337 D10 -0.59234 -0.00150 0.00000 -0.02866 -0.02858 -0.62092 D11 -2.70674 -0.00341 0.00000 -0.03457 -0.03330 -2.74003 D12 1.57275 0.00174 0.00000 -0.01538 -0.01465 1.55810 D13 1.56476 0.00303 0.00000 -0.00355 -0.00552 1.55924 D14 -0.54964 0.00111 0.00000 -0.00946 -0.01024 -0.55988 D15 -2.55333 0.00626 0.00000 0.00973 0.00840 -2.54493 D16 -2.70469 -0.00516 0.00000 -0.03157 -0.03071 -2.73540 D17 1.46411 -0.00708 0.00000 -0.03748 -0.03543 1.42867 D18 -0.53959 -0.00193 0.00000 -0.01829 -0.01679 -0.55638 D19 0.44488 0.00205 0.00000 0.02882 0.02879 0.47367 D20 -1.71406 -0.00140 0.00000 0.01502 0.01431 -1.69975 D21 2.56890 0.00368 0.00000 0.03358 0.03239 2.60129 D22 -1.69955 -0.00279 0.00000 0.00209 0.00411 -1.69544 D23 2.42470 -0.00624 0.00000 -0.01171 -0.01036 2.41434 D24 0.42447 -0.00117 0.00000 0.00685 0.00771 0.43218 D25 2.57150 0.00533 0.00000 0.03022 0.02914 2.60064 D26 0.41257 0.00188 0.00000 0.01642 0.01467 0.42723 D27 -1.58766 0.00696 0.00000 0.03498 0.03274 -1.55492 D28 2.48965 -0.00518 0.00000 -0.06761 -0.06686 2.42279 D29 -0.60592 -0.00366 0.00000 -0.03602 -0.03567 -0.64159 D30 -1.82539 -0.01892 0.00000 -0.17473 -0.17734 -2.00273 D31 1.36223 -0.01740 0.00000 -0.14315 -0.14616 1.21607 D32 0.43469 0.00368 0.00000 -0.03016 -0.02846 0.40623 D33 -2.66087 0.00519 0.00000 0.00143 0.00272 -2.65815 D34 0.01244 0.00018 0.00000 -0.00010 -0.00011 0.01233 D35 3.10389 -0.00134 0.00000 -0.03024 -0.03015 3.07373 D36 -3.08501 0.00175 0.00000 0.03060 0.03048 -3.05453 D37 0.00643 0.00023 0.00000 0.00046 0.00044 0.00687 D38 0.62376 0.00412 0.00000 0.03659 0.03624 0.66000 D39 2.66880 -0.00501 0.00000 -0.00172 -0.00305 2.66575 D40 -1.35207 0.01763 0.00000 0.14265 0.14559 -1.20649 D41 -2.46553 0.00555 0.00000 0.06752 0.06678 -2.39875 D42 -0.42048 -0.00358 0.00000 0.02921 0.02748 -0.39300 D43 1.84183 0.01907 0.00000 0.17358 0.17612 2.01795 Item Value Threshold Converged? Maximum Force 0.054494 0.000450 NO RMS Force 0.013352 0.000300 NO Maximum Displacement 0.218123 0.001800 NO RMS Displacement 0.065248 0.001200 NO Predicted change in Energy=-3.491378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387036 -0.849969 0.633410 2 6 0 0.971097 -0.881195 0.578613 3 6 0 1.827489 0.926660 -0.520278 4 6 0 0.992930 2.008988 -0.432378 5 1 0 1.443879 3.006275 -0.259138 6 6 0 -0.413940 2.000883 -0.452295 7 6 0 -1.232780 0.907890 -0.550186 8 1 0 -0.881117 2.993976 -0.298896 9 1 0 -2.219050 1.058869 -0.087812 10 1 0 -1.290271 0.329739 -1.472020 11 1 0 1.922562 0.368010 -1.451182 12 1 0 2.795899 1.079087 -0.022189 13 1 0 1.531514 -0.742003 1.506882 14 1 0 1.411160 -1.647025 -0.069045 15 1 0 -0.861642 -0.636643 1.595010 16 1 0 -0.912833 -1.625389 0.066421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359596 0.000000 3 C 3.064559 2.282390 0.000000 4 C 3.348707 3.061982 1.369543 0.000000 5 H 4.361136 4.004719 2.130763 1.108129 0.000000 6 C 3.050710 3.359683 2.486479 1.407034 2.121229 7 C 2.281721 3.054846 3.060472 2.485976 3.413565 8 H 3.986129 4.383797 3.414580 2.121338 2.325369 9 H 2.742280 3.792757 4.071729 3.367234 4.151963 10 H 2.576893 3.284089 3.313993 3.018897 4.013790 11 H 3.341142 2.566293 1.089821 2.143591 2.934373 12 H 3.779172 2.744735 1.099611 2.069703 2.366042 13 H 2.110792 1.093218 2.642237 3.408629 4.144405 14 H 2.088600 1.095268 2.645901 3.697750 4.657296 15 H 1.093359 2.109929 3.761619 3.814328 4.692989 16 H 1.095087 2.089344 3.790321 4.133936 5.206956 6 7 8 9 10 6 C 0.000000 7 C 1.369202 0.000000 8 H 1.108161 2.130391 0.000000 9 H 2.068492 1.099688 2.362046 0.000000 10 H 2.144882 1.089653 2.939692 1.819421 0.000000 11 H 3.020478 3.325574 4.010496 4.414635 3.213128 12 H 3.367159 4.066736 4.154975 5.015419 4.400036 13 H 3.891861 3.820340 4.799913 4.455661 4.240868 14 H 4.096962 3.708033 5.181338 4.527763 3.629554 15 H 3.368744 2.669306 4.094955 2.747582 3.244116 16 H 3.697000 2.626800 4.633897 2.989186 2.516304 11 12 13 14 15 11 H 0.000000 12 H 1.819442 0.000000 13 H 3.183581 2.693158 0.000000 14 H 2.496437 3.058003 1.821289 0.000000 15 H 4.247399 4.351628 2.397095 2.992588 0.000000 16 H 3.783678 4.590941 2.971554 2.328039 1.821215 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 -1.642495 -0.681100 -0.181726 2 6 0 -1.653858 0.676821 -0.115204 3 6 0 0.422895 1.533775 0.287330 4 6 0 1.407442 0.701534 -0.174936 5 1 0 2.281405 1.154857 -0.683500 6 6 0 1.408025 -0.705396 -0.157875 7 6 0 0.418419 -1.526592 0.312265 8 1 0 2.285781 -1.170256 -0.649272 9 1 0 0.399632 -2.511343 -0.176841 10 1 0 0.197889 -1.587633 1.377621 11 1 0 0.223671 1.625311 1.354869 12 1 0 0.391298 2.503791 -0.229599 13 1 0 -1.847444 1.239958 -1.032006 14 1 0 -2.146300 1.113696 0.760154 15 1 0 -1.777304 -1.152750 -1.158869 16 1 0 -2.171195 -1.209885 0.618323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3249840 3.2520833 2.0275746 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3121107551 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) = 0.163560082086 A.U. after 14 cycles Convg = 0.6540D-08 -V/T = 1.0077 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 -0.015222426 -0.001060508 0.002283877 2 6 0.015277867 -0.002139234 0.000470820 3 6 0.013829165 -0.002436602 -0.002515093 4 6 -0.032426908 0.007978028 -0.004111645 5 1 0.000893478 -0.002412107 0.011287706 6 6 0.032569907 0.008684413 -0.003011080 7 6 -0.013874729 -0.002357188 -0.002377125 8 1 -0.001123424 -0.002304545 0.011158896 9 1 -0.005620745 -0.006346283 0.002807176 10 1 0.011979982 -0.018200532 0.003868967 11 1 -0.011829735 -0.018451915 0.003145161 12 1 0.005599736 -0.006160201 0.002828246 13 1 0.008597805 0.015376669 -0.000871993 14 1 0.009468729 0.007264806 -0.011871874 15 1 -0.007808363 0.014658027 -0.000730909 16 1 -0.010310339 0.007907171 -0.012361130 ------------------------------------------------------------------- Cartesian Forces: Max 0.032569907 RMS 0.010950228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025403509 RMS 0.007814258 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10061 0.00038 0.00275 0.00413 0.00742 Eigenvalues --- 0.01666 0.01883 0.01916 0.02558 0.02713 Eigenvalues --- 0.02826 0.03347 0.03568 0.03706 0.03881 Eigenvalues --- 0.04125 0.05433 0.05671 0.05985 0.05994 Eigenvalues --- 0.06895 0.07494 0.08615 0.10857 0.11630 Eigenvalues --- 0.11974 0.12280 0.14787 0.34404 0.35397 Eigenvalues --- 0.39077 0.39142 0.39187 0.39456 0.41619 Eigenvalues --- 0.42155 0.42331 0.42607 0.45147 0.78453 Eigenvalues --- 0.78900 0.85760 Eigenvectors required to have negative eigenvalues: R5 R2 D30 D43 D31 1 0.61702 0.61588 -0.15609 0.15507 -0.13248 D40 D6 D8 R12 A14 1 0.13039 0.12320 -0.12143 0.11413 -0.09849 RFO step: Lambda0=2.850660130D-03 Lambda=-4.27725497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.833 Iteration 1 RMS(Cart)= 0.07828217 RMS(Int)= 0.00389001 Iteration 2 RMS(Cart)= 0.00320465 RMS(Int)= 0.00217645 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00217642 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00217642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56926 0.02478 0.00000 0.00474 0.00444 2.57371 R2 4.31183 -0.02540 0.00000 -0.08782 -0.08796 4.22387 R3 2.06615 0.00561 0.00000 0.00571 0.00571 2.07186 R4 2.06941 0.00575 0.00000 0.00848 0.00848 2.07789 R5 4.31309 -0.02540 0.00000 -0.08514 -0.08524 4.22785 R6 2.06588 0.00562 0.00000 0.00572 0.00572 2.07161 R7 2.06976 0.00574 0.00000 0.00860 0.00860 2.07835 R8 2.58806 0.01496 0.00000 0.00013 0.00029 2.58835 R9 2.05946 0.00574 0.00000 0.00754 0.00754 2.06700 R10 2.07796 0.00536 0.00000 0.00637 0.00637 2.08433 R11 2.09406 -0.00004 0.00000 -0.00002 -0.00002 2.09404 R12 2.65891 -0.01534 0.00000 -0.00824 -0.00795 2.65096 R13 2.58742 0.01509 0.00000 0.00020 0.00040 2.58782 R14 2.09412 -0.00005 0.00000 -0.00012 -0.00012 2.09400 R15 2.07811 0.00535 0.00000 0.00620 0.00620 2.08431 R16 2.05915 0.00575 0.00000 0.00771 0.00771 2.06686 A1 1.94663 0.00049 0.00000 0.00468 0.00420 1.95083 A2 2.06410 0.00610 0.00000 0.05418 0.05136 2.11546 A3 2.02918 0.00518 0.00000 0.03202 0.02930 2.05848 A4 1.71632 -0.00834 0.00000 -0.07747 -0.07588 1.64043 A5 1.66993 -0.00931 0.00000 -0.09250 -0.09126 1.57867 A6 1.96611 -0.00030 0.00000 0.02197 0.01371 1.97982 A7 1.95630 0.00078 0.00000 0.00890 0.00829 1.96459 A8 2.06568 0.00642 0.00000 0.05614 0.05334 2.11902 A9 2.02778 0.00481 0.00000 0.02937 0.02701 2.05479 A10 1.68668 -0.00905 0.00000 -0.08523 -0.08347 1.60320 A11 1.68946 -0.00881 0.00000 -0.08753 -0.08640 1.60306 A12 1.96618 -0.00032 0.00000 0.02178 0.01338 1.97956 A13 1.94596 -0.00440 0.00000 -0.03914 -0.03869 1.90728 A14 1.60877 -0.00883 0.00000 -0.09773 -0.09595 1.51281 A15 1.79482 -0.00496 0.00000 -0.02700 -0.02591 1.76892 A16 2.10957 0.00657 0.00000 0.05396 0.04760 2.15718 A17 1.98018 0.00517 0.00000 0.03532 0.03254 2.01272 A18 1.96183 0.00061 0.00000 0.02445 0.01893 1.98076 A19 2.06382 -0.00304 0.00000 -0.01149 -0.01095 2.05287 A20 2.21910 0.00206 0.00000 0.00099 -0.00056 2.21855 A21 1.99797 0.00088 0.00000 0.00840 0.00894 2.00690 A22 2.21878 0.00187 0.00000 0.00019 -0.00130 2.21749 A23 1.99809 0.00097 0.00000 0.00885 0.00938 2.00746 A24 2.06366 -0.00294 0.00000 -0.01120 -0.01068 2.05299 A25 1.93503 -0.00447 0.00000 -0.03787 -0.03755 1.89749 A26 1.79271 -0.00520 0.00000 -0.02923 -0.02808 1.76463 A27 1.62045 -0.00855 0.00000 -0.09656 -0.09486 1.52558 A28 1.97872 0.00541 0.00000 0.03689 0.03409 2.01281 A29 2.11249 0.00631 0.00000 0.05170 0.04551 2.15800 A30 1.96192 0.00061 0.00000 0.02457 0.01899 1.98091 D1 0.08359 0.00027 0.00000 0.00013 0.00004 0.08362 D2 2.02351 -0.00685 0.00000 -0.06850 -0.06980 1.95371 D3 -1.83615 0.00800 0.00000 0.08745 0.08814 -1.74801 D4 -1.88690 0.00684 0.00000 0.06266 0.06386 -1.82304 D5 0.05302 -0.00028 0.00000 -0.00596 -0.00597 0.04705 D6 2.47654 0.01457 0.00000 0.14999 0.15197 2.62851 D7 1.97311 -0.00812 0.00000 -0.09451 -0.09536 1.87775 D8 -2.37016 -0.01523 0.00000 -0.16313 -0.16519 -2.53535 D9 0.05337 -0.00039 0.00000 -0.00718 -0.00725 0.04611 D10 -0.62092 -0.00167 0.00000 -0.04243 -0.04260 -0.66352 D11 -2.74003 -0.00280 0.00000 -0.05005 -0.04910 -2.78913 D12 1.55810 -0.00034 0.00000 -0.04513 -0.04402 1.51408 D13 1.55924 0.00080 0.00000 -0.02228 -0.02441 1.53482 D14 -0.55988 -0.00032 0.00000 -0.02990 -0.03091 -0.59079 D15 -2.54493 0.00214 0.00000 -0.02498 -0.02583 -2.57076 D16 -2.73540 -0.00286 0.00000 -0.03213 -0.03148 -2.76688 D17 1.42867 -0.00398 0.00000 -0.03975 -0.03797 1.39070 D18 -0.55638 -0.00153 0.00000 -0.03483 -0.03290 -0.58928 D19 0.47367 0.00203 0.00000 0.04481 0.04504 0.51871 D20 -1.69975 0.00052 0.00000 0.04602 0.04491 -1.65484 D21 2.60129 0.00292 0.00000 0.05042 0.04958 2.65087 D22 -1.69544 -0.00056 0.00000 0.02475 0.02691 -1.66853 D23 2.41434 -0.00207 0.00000 0.02596 0.02678 2.44111 D24 0.43218 0.00033 0.00000 0.03036 0.03145 0.46363 D25 2.60064 0.00300 0.00000 0.03371 0.03286 2.63350 D26 0.42723 0.00149 0.00000 0.03492 0.03273 0.45996 D27 -1.55492 0.00389 0.00000 0.03933 0.03740 -1.51752 D28 2.42279 -0.00474 0.00000 -0.08702 -0.08637 2.33642 D29 -0.64159 -0.00313 0.00000 -0.05220 -0.05186 -0.69345 D30 -2.00273 -0.01566 0.00000 -0.21178 -0.21390 -2.21663 D31 1.21607 -0.01404 0.00000 -0.17696 -0.17939 1.03668 D32 0.40623 0.00116 0.00000 -0.04940 -0.04795 0.35828 D33 -2.65815 0.00277 0.00000 -0.01457 -0.01344 -2.67159 D34 0.01233 0.00007 0.00000 -0.00046 -0.00045 0.01188 D35 3.07373 -0.00157 0.00000 -0.03359 -0.03363 3.04010 D36 -3.05453 0.00179 0.00000 0.03399 0.03402 -3.02051 D37 0.00687 0.00014 0.00000 0.00086 0.00085 0.00772 D38 0.66000 0.00340 0.00000 0.05350 0.05319 0.71319 D39 2.66575 -0.00268 0.00000 0.01501 0.01383 2.67958 D40 -1.20649 0.01420 0.00000 0.17755 0.17990 -1.02659 D41 -2.39875 0.00493 0.00000 0.08690 0.08630 -2.31245 D42 -0.39300 -0.00115 0.00000 0.04841 0.04694 -0.34606 D43 2.01795 0.01573 0.00000 0.21095 0.21301 2.23097 Item Value Threshold Converged? Maximum Force 0.025404 0.000450 NO RMS Force 0.007814 0.000300 NO Maximum Displacement 0.242806 0.001800 NO RMS Displacement 0.079011 0.001200 NO Predicted change in Energy=-2.689694D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389259 -0.802818 0.628560 2 6 0 0.971267 -0.833655 0.574510 3 6 0 1.825686 0.906586 -0.542168 4 6 0 0.991214 1.984313 -0.407166 5 1 0 1.450496 2.961769 -0.159049 6 6 0 -0.411467 1.976338 -0.425780 7 6 0 -1.228587 0.886917 -0.569910 8 1 0 -0.888718 2.950036 -0.197688 9 1 0 -2.231724 0.987048 -0.122441 10 1 0 -1.202193 0.220050 -1.436422 11 1 0 1.836398 0.255763 -1.421221 12 1 0 2.812288 1.010604 -0.060127 13 1 0 1.583247 -0.613516 1.456993 14 1 0 1.439930 -1.551471 -0.114471 15 1 0 -0.914916 -0.513908 1.546310 16 1 0 -0.945798 -1.525905 0.014988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361948 0.000000 3 C 3.032927 2.237284 0.000000 4 C 3.278191 2.984129 1.369694 0.000000 5 H 4.263466 3.895256 2.123988 1.108117 0.000000 6 C 2.972514 3.287643 2.482493 1.402828 2.123470 7 C 2.235176 3.018182 3.054462 2.481588 3.413400 8 H 3.875057 4.286275 3.415017 2.123829 2.339563 9 H 2.676248 3.749647 4.079855 3.385696 4.178470 10 H 2.443619 3.142940 3.230955 2.997170 4.023116 11 H 3.205580 2.432740 1.093810 2.174978 3.010726 12 H 3.743353 2.682054 1.102981 2.094004 2.381451 13 H 2.147770 1.096247 2.523119 3.251815 3.925797 14 H 2.111518 1.099818 2.524634 3.576141 4.513473 15 H 1.096380 2.145768 3.726988 3.700068 4.536932 16 H 1.099573 2.113626 3.729418 4.031360 5.090357 6 7 8 9 10 6 C 0.000000 7 C 1.369415 0.000000 8 H 1.108099 2.123799 0.000000 9 H 2.093811 1.102968 2.379633 0.000000 10 H 2.175130 1.093733 3.014225 1.837054 0.000000 11 H 3.000697 3.243026 4.022736 4.332577 3.038838 12 H 3.385106 4.074782 4.180642 5.044452 4.316853 13 H 3.772408 3.777042 4.641927 4.428366 4.101873 14 H 3.996251 3.643370 5.068836 4.463764 3.444801 15 H 3.216197 2.557164 3.878289 2.602227 3.085112 16 H 3.570083 2.498757 4.481355 2.826203 2.284883 11 12 13 14 15 11 H 0.000000 12 H 1.837043 0.000000 13 H 3.017259 2.539677 0.000000 14 H 2.265144 2.906982 1.835702 0.000000 15 H 4.119267 4.335530 2.501743 3.062684 0.000000 16 H 3.602451 4.534615 3.050886 2.389375 1.835766 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 -1.597987 -0.676831 -0.207762 2 6 0 -1.604140 0.683581 -0.143383 3 6 0 0.414763 1.530306 0.317624 4 6 0 1.379779 0.693760 -0.177349 5 1 0 2.216331 1.151558 -0.741728 6 6 0 1.373974 -0.708952 -0.160295 7 6 0 0.395611 -1.523986 0.343513 8 1 0 2.210704 -1.187736 -0.706676 9 1 0 0.334469 -2.525899 -0.113621 10 1 0 0.062852 -1.498842 1.385093 11 1 0 0.101301 1.539690 1.365515 12 1 0 0.352097 2.518220 -0.168860 13 1 0 -1.694859 1.297902 -1.046787 14 1 0 -2.043667 1.151685 0.749530 15 1 0 -1.639758 -1.200184 -1.170262 16 1 0 -2.071471 -1.233665 0.613706 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3004567 3.4241404 2.1026888 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 139.2169892017 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) = 0.137196883496 A.U. after 14 cycles Convg = 0.6629D-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 -0.006147540 -0.005455195 0.004306825 2 6 0.006095466 -0.006363525 0.003273832 3 6 0.009551416 0.003168123 -0.004789701 4 6 -0.012122772 0.002501178 -0.003758838 5 1 -0.000069249 -0.002324371 0.008878878 6 6 0.012364617 0.002922511 -0.003197322 7 6 -0.009682550 0.002995270 -0.004770529 8 1 -0.000089742 -0.002213000 0.008799257 9 1 -0.002283052 -0.003525561 -0.001264098 10 1 0.009799374 -0.008855165 0.004465490 11 1 -0.009789776 -0.009021637 0.003985683 12 1 0.002407473 -0.003380209 -0.001345507 13 1 0.001871880 0.009950683 -0.001530458 14 1 0.004132051 0.004955612 -0.005364290 15 1 -0.001622837 0.009147881 -0.001715887 16 1 -0.004414760 0.005497405 -0.005973336 ------------------------------------------------------------------- Cartesian Forces: Max 0.012364617 RMS 0.005960667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010352482 RMS 0.003760885 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10083 0.00020 0.00242 0.00410 0.00741 Eigenvalues --- 0.01664 0.01913 0.01942 0.02602 0.02701 Eigenvalues --- 0.02846 0.03234 0.03476 0.03732 0.03876 Eigenvalues --- 0.04088 0.05355 0.05504 0.05752 0.06011 Eigenvalues --- 0.06895 0.07432 0.08615 0.10391 0.11522 Eigenvalues --- 0.11895 0.11931 0.14683 0.34382 0.35387 Eigenvalues --- 0.39076 0.39143 0.39185 0.39456 0.41610 Eigenvalues --- 0.42152 0.42327 0.42603 0.45085 0.78157 Eigenvalues --- 0.78696 0.85647 Eigenvectors required to have negative eigenvalues: R5 R2 D30 D43 D31 1 -0.61537 -0.61399 0.16198 -0.16116 0.13942 D40 D6 D8 R12 R1 1 -0.13757 -0.12936 0.12689 -0.11343 0.09643 RFO step: Lambda0=5.565165626D-05 Lambda=-2.05945002D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10368803 RMS(Int)= 0.00428119 Iteration 2 RMS(Cart)= 0.00495842 RMS(Int)= 0.00128993 Iteration 3 RMS(Cart)= 0.00001523 RMS(Int)= 0.00128984 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00128984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57371 0.00821 0.00000 0.01677 0.01743 2.59113 R2 4.22387 -0.01018 0.00000 -0.15705 -0.15676 4.06711 R3 2.07186 0.00175 0.00000 0.00219 0.00219 2.07405 R4 2.07789 0.00195 0.00000 0.00617 0.00617 2.08406 R5 4.22785 -0.01004 0.00000 -0.14813 -0.14792 4.07993 R6 2.07161 0.00181 0.00000 0.00263 0.00263 2.07424 R7 2.07835 0.00189 0.00000 0.00570 0.00570 2.08406 R8 2.58835 0.00447 0.00000 0.00502 0.00455 2.59290 R9 2.06700 0.00207 0.00000 0.00743 0.00743 2.07444 R10 2.08433 0.00125 0.00000 -0.00112 -0.00112 2.08321 R11 2.09404 -0.00009 0.00000 -0.00114 -0.00114 2.09290 R12 2.65096 -0.00612 0.00000 -0.01519 -0.01584 2.63512 R13 2.58782 0.00470 0.00000 0.00495 0.00464 2.59246 R14 2.09400 -0.00009 0.00000 -0.00133 -0.00133 2.09267 R15 2.08431 0.00124 0.00000 -0.00140 -0.00140 2.08291 R16 2.06686 0.00210 0.00000 0.00778 0.00778 2.07463 A1 1.95083 0.00018 0.00000 0.00326 0.00116 1.95199 A2 2.11546 0.00286 0.00000 0.02906 0.02831 2.14377 A3 2.05848 0.00146 0.00000 -0.00012 -0.00116 2.05732 A4 1.64043 -0.00432 0.00000 -0.05266 -0.05130 1.58913 A5 1.57867 -0.00440 0.00000 -0.04620 -0.04511 1.53356 A6 1.97982 -0.00006 0.00000 0.02091 0.01811 1.99793 A7 1.96459 0.00039 0.00000 0.00540 0.00323 1.96783 A8 2.11902 0.00291 0.00000 0.02845 0.02762 2.14664 A9 2.05479 0.00135 0.00000 -0.00132 -0.00214 2.05266 A10 1.60320 -0.00465 0.00000 -0.05523 -0.05361 1.54960 A11 1.60306 -0.00415 0.00000 -0.04326 -0.04237 1.56068 A12 1.97956 -0.00004 0.00000 0.02195 0.01920 1.99875 A13 1.90728 -0.00300 0.00000 -0.06717 -0.07045 1.83682 A14 1.51281 -0.00372 0.00000 -0.01827 -0.01810 1.49472 A15 1.76892 -0.00219 0.00000 -0.01206 -0.00968 1.75923 A16 2.15718 0.00202 0.00000 0.00221 -0.00040 2.15678 A17 2.01272 0.00245 0.00000 0.02813 0.02678 2.03950 A18 1.98076 0.00026 0.00000 0.02418 0.02294 2.00370 A19 2.05287 -0.00144 0.00000 -0.00349 -0.00179 2.05108 A20 2.21855 0.00087 0.00000 -0.01311 -0.01670 2.20185 A21 2.00690 0.00045 0.00000 0.01461 0.01618 2.02308 A22 2.21749 0.00076 0.00000 -0.01486 -0.01829 2.19919 A23 2.00746 0.00049 0.00000 0.01550 0.01703 2.02449 A24 2.05299 -0.00137 0.00000 -0.00245 -0.00082 2.05217 A25 1.89749 -0.00302 0.00000 -0.06510 -0.06847 1.82902 A26 1.76463 -0.00233 0.00000 -0.01454 -0.01210 1.75253 A27 1.52558 -0.00363 0.00000 -0.01897 -0.01885 1.50673 A28 2.01281 0.00260 0.00000 0.03065 0.02922 2.04203 A29 2.15800 0.00187 0.00000 -0.00082 -0.00332 2.15468 A30 1.98091 0.00028 0.00000 0.02475 0.02347 2.00438 D1 0.08362 0.00008 0.00000 -0.00820 -0.00849 0.07514 D2 1.95371 -0.00398 0.00000 -0.05963 -0.06045 1.89326 D3 -1.74801 0.00431 0.00000 0.04377 0.04394 -1.70408 D4 -1.82304 0.00387 0.00000 0.04087 0.04140 -1.78164 D5 0.04705 -0.00019 0.00000 -0.01056 -0.01055 0.03649 D6 2.62851 0.00811 0.00000 0.09284 0.09383 2.72234 D7 1.87775 -0.00453 0.00000 -0.06395 -0.06441 1.81334 D8 -2.53535 -0.00859 0.00000 -0.11537 -0.11637 -2.65172 D9 0.04611 -0.00029 0.00000 -0.01197 -0.01198 0.03413 D10 -0.66352 -0.00196 0.00000 -0.09185 -0.09210 -0.75562 D11 -2.78913 -0.00239 0.00000 -0.09065 -0.09113 -2.88025 D12 1.51408 -0.00189 0.00000 -0.11168 -0.11126 1.40282 D13 1.53482 -0.00098 0.00000 -0.08613 -0.08672 1.44810 D14 -0.59079 -0.00141 0.00000 -0.08493 -0.08575 -0.67653 D15 -2.57076 -0.00091 0.00000 -0.10596 -0.10588 -2.67664 D16 -2.76688 -0.00156 0.00000 -0.07088 -0.07063 -2.83751 D17 1.39070 -0.00200 0.00000 -0.06968 -0.06966 1.32104 D18 -0.58928 -0.00149 0.00000 -0.09071 -0.08979 -0.67907 D19 0.51871 0.00217 0.00000 0.10921 0.10939 0.62809 D20 -1.65484 0.00194 0.00000 0.12530 0.12488 -1.52995 D21 2.65087 0.00245 0.00000 0.10445 0.10497 2.75584 D22 -1.66853 0.00122 0.00000 0.10456 0.10499 -1.56354 D23 2.44111 0.00100 0.00000 0.12065 0.12049 2.56160 D24 0.46363 0.00150 0.00000 0.09980 0.10058 0.56421 D25 2.63350 0.00170 0.00000 0.08743 0.08703 2.72053 D26 0.45996 0.00148 0.00000 0.10353 0.10253 0.56249 D27 -1.51752 0.00198 0.00000 0.08268 0.08261 -1.43490 D28 2.33642 -0.00427 0.00000 -0.13811 -0.13747 2.19894 D29 -0.69345 -0.00297 0.00000 -0.11625 -0.11488 -0.80833 D30 -2.21663 -0.01031 0.00000 -0.20956 -0.21039 -2.42703 D31 1.03668 -0.00901 0.00000 -0.18770 -0.18780 0.84888 D32 0.35828 -0.00097 0.00000 -0.09473 -0.09368 0.26460 D33 -2.67159 0.00033 0.00000 -0.07287 -0.07109 -2.74268 D34 0.01188 0.00001 0.00000 -0.00205 -0.00196 0.00991 D35 3.04010 -0.00130 0.00000 -0.02143 -0.02229 3.01781 D36 -3.02051 0.00138 0.00000 0.02026 0.02126 -2.99925 D37 0.00772 0.00008 0.00000 0.00088 0.00093 0.00865 D38 0.71319 0.00311 0.00000 0.11693 0.11574 0.82893 D39 2.67958 -0.00030 0.00000 0.07358 0.07173 2.75130 D40 -1.02659 0.00913 0.00000 0.18939 0.18942 -0.83716 D41 -2.31245 0.00433 0.00000 0.13576 0.13537 -2.17708 D42 -0.34606 0.00092 0.00000 0.09241 0.09135 -0.25470 D43 2.23097 0.01035 0.00000 0.20822 0.20905 2.44002 Item Value Threshold Converged? Maximum Force 0.010352 0.000450 NO RMS Force 0.003761 0.000300 NO Maximum Displacement 0.335164 0.001800 NO RMS Displacement 0.105514 0.001200 NO Predicted change in Energy=-1.574220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395636 -0.719762 0.627099 2 6 0 0.974399 -0.749715 0.580065 3 6 0 1.805043 0.863517 -0.589902 4 6 0 0.987660 1.939620 -0.352086 5 1 0 1.463435 2.875576 0.000349 6 6 0 -0.406696 1.932637 -0.366227 7 6 0 -1.205278 0.844145 -0.610125 8 1 0 -0.900148 2.865967 -0.031980 9 1 0 -2.238323 0.885761 -0.228040 10 1 0 -1.052907 0.158678 -1.454037 11 1 0 1.687294 0.189774 -1.448533 12 1 0 2.826224 0.913102 -0.177598 13 1 0 1.608279 -0.436155 1.419522 14 1 0 1.446575 -1.474239 -0.104306 15 1 0 -0.953176 -0.348337 1.496460 16 1 0 -0.948883 -1.442420 0.004256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371169 0.000000 3 C 2.971675 2.159007 0.000000 4 C 3.153509 2.846332 1.372104 0.000000 5 H 4.095780 3.703777 2.124493 1.107514 0.000000 6 C 2.832321 3.161947 2.466747 1.394445 2.126241 7 C 2.152220 2.950921 3.010452 2.464878 3.409020 8 H 3.680540 4.118457 3.411619 2.127065 2.363824 9 H 2.589298 3.694509 4.059588 3.396022 4.208864 10 H 2.352613 3.012095 3.067801 2.924031 3.978536 11 H 3.078003 2.346502 1.097744 2.180285 3.059886 12 H 3.700562 2.601589 1.102389 2.112937 2.395864 13 H 2.173486 1.097639 2.401177 3.027882 3.605911 14 H 2.120832 1.102837 2.414417 3.453466 4.351106 15 H 1.097541 2.171734 3.664597 3.524019 4.297903 16 H 1.102838 2.123773 3.640671 3.913486 4.946148 6 7 8 9 10 6 C 0.000000 7 C 1.371873 0.000000 8 H 1.107394 2.124881 0.000000 9 H 2.114214 1.102226 2.397992 0.000000 10 H 2.178956 1.097848 3.061862 1.853896 0.000000 11 H 2.931511 3.081900 3.982900 4.169469 2.740383 12 H 3.395115 4.055224 4.209601 5.064872 4.152843 13 H 3.586112 3.697937 4.393526 4.388424 3.961448 14 H 3.887161 3.558522 4.934545 4.377600 3.276522 15 H 2.995177 2.433776 3.559591 2.479617 2.995403 16 H 3.438348 2.381509 4.308815 2.671525 2.168168 11 12 13 14 15 11 H 0.000000 12 H 1.853547 0.000000 13 H 2.936626 2.419644 0.000000 14 H 2.152634 2.758296 1.850897 0.000000 15 H 3.991821 4.321755 2.564115 3.096597 0.000000 16 H 3.424046 4.453424 3.091056 2.398128 1.850326 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 -1.526225 -0.660326 -0.241514 2 6 0 -1.513010 0.709691 -0.186892 3 6 0 0.412913 1.504072 0.379756 4 6 0 1.332991 0.669336 -0.202774 5 1 0 2.107159 1.130752 -0.846472 6 6 0 1.304846 -0.724740 -0.187423 7 6 0 0.344670 -1.505504 0.404611 8 1 0 2.064331 -1.232451 -0.813308 9 1 0 0.237327 -2.536627 0.030226 10 1 0 -0.017978 -1.346498 1.428561 11 1 0 0.061128 1.392703 1.413626 12 1 0 0.341726 2.526864 -0.025326 13 1 0 -1.484719 1.343347 -1.082710 14 1 0 -1.959537 1.190168 0.699677 15 1 0 -1.475769 -1.218709 -1.185049 16 1 0 -2.010781 -1.204725 0.586186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2977578 3.7016096 2.2462002 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 140.7300110079 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) = 0.122176698935 A.U. after 14 cycles Convg = 0.8341D-08 -V/T = 1.0057 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 -0.005061584 -0.002357270 0.001027993 2 6 0.004935181 -0.002876232 0.001139668 3 6 0.003786350 -0.002481878 -0.003724298 4 6 -0.003318520 0.006081005 -0.001479119 5 1 -0.000507762 -0.001816928 0.005016440 6 6 0.003602814 0.006397322 -0.001391990 7 6 -0.004059049 -0.002744913 -0.003540281 8 1 0.000462619 -0.001763364 0.005044637 9 1 -0.001307125 -0.001653493 -0.003156235 10 1 0.004691666 -0.001309190 0.001411246 11 1 -0.004804329 -0.001342783 0.001323170 12 1 0.001396386 -0.001719368 -0.003218982 13 1 -0.002042562 0.003141552 0.000611272 14 1 0.002019632 0.000778074 0.000361147 15 1 0.001998642 0.002964747 0.000253116 16 1 -0.001792359 0.000702716 0.000322216 ------------------------------------------------------------------- Cartesian Forces: Max 0.006397322 RMS 0.002952763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005468268 RMS 0.001667330 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10053 -0.00010 0.00145 0.00408 0.00741 Eigenvalues --- 0.01662 0.01901 0.01912 0.02606 0.02685 Eigenvalues --- 0.02835 0.03126 0.03435 0.03732 0.04058 Eigenvalues --- 0.04060 0.05255 0.05381 0.05633 0.06001 Eigenvalues --- 0.06996 0.07377 0.08586 0.10091 0.11382 Eigenvalues --- 0.11749 0.11894 0.14554 0.34368 0.35373 Eigenvalues --- 0.39076 0.39141 0.39183 0.39455 0.41610 Eigenvalues --- 0.42151 0.42324 0.42600 0.45008 0.77755 Eigenvalues --- 0.78600 0.85499 Eigenvectors required to have negative eigenvalues: R5 R2 D30 D43 D31 1 0.61112 0.60947 -0.16910 0.16841 -0.14759 D40 D6 D8 R12 R1 1 0.14605 0.13312 -0.13082 0.11445 -0.09693 RFO step: Lambda0=3.710998159D-05 Lambda=-1.16717363D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13578223 RMS(Int)= 0.00891869 Iteration 2 RMS(Cart)= 0.01207195 RMS(Int)= 0.00316792 Iteration 3 RMS(Cart)= 0.00007307 RMS(Int)= 0.00316746 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00316746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59113 0.00346 0.00000 0.03311 0.03529 2.62643 R2 4.06711 -0.00033 0.00000 -0.09809 -0.09721 3.96989 R3 2.07405 0.00019 0.00000 0.00318 0.00318 2.07723 R4 2.08406 0.00026 0.00000 0.00400 0.00400 2.08806 R5 4.07993 -0.00041 0.00000 -0.11296 -0.11232 3.96761 R6 2.07424 0.00019 0.00000 0.00343 0.00343 2.07767 R7 2.08406 0.00013 0.00000 0.00323 0.00323 2.08729 R8 2.59290 0.00510 0.00000 0.01715 0.01575 2.60865 R9 2.07444 0.00030 0.00000 0.00484 0.00484 2.07927 R10 2.08321 0.00001 0.00000 -0.00135 -0.00135 2.08187 R11 2.09290 -0.00016 0.00000 -0.00515 -0.00515 2.08775 R12 2.63512 -0.00200 0.00000 -0.01971 -0.02189 2.61323 R13 2.59246 0.00547 0.00000 0.01777 0.01684 2.60931 R14 2.09267 -0.00017 0.00000 -0.00526 -0.00526 2.08742 R15 2.08291 0.00007 0.00000 -0.00138 -0.00138 2.08152 R16 2.07463 0.00038 0.00000 0.00522 0.00522 2.07985 A1 1.95199 -0.00027 0.00000 -0.02469 -0.03243 1.91956 A2 2.14377 0.00039 0.00000 -0.00985 -0.00918 2.13459 A3 2.05732 -0.00028 0.00000 -0.01704 -0.01636 2.04096 A4 1.58913 -0.00049 0.00000 0.01339 0.01650 1.60563 A5 1.53356 -0.00025 0.00000 0.05312 0.05618 1.58974 A6 1.99793 0.00034 0.00000 0.01213 0.01083 2.00876 A7 1.96783 -0.00025 0.00000 -0.02468 -0.03268 1.93514 A8 2.14664 0.00034 0.00000 -0.01233 -0.01162 2.13502 A9 2.05266 -0.00018 0.00000 -0.01632 -0.01556 2.03710 A10 1.54960 -0.00041 0.00000 0.02879 0.03230 1.58189 A11 1.56068 -0.00041 0.00000 0.03719 0.04006 1.60074 A12 1.99875 0.00033 0.00000 0.01376 0.01235 2.01111 A13 1.83682 -0.00099 0.00000 -0.07429 -0.08427 1.75255 A14 1.49472 0.00024 0.00000 0.09688 0.09806 1.59277 A15 1.75923 -0.00084 0.00000 -0.01233 -0.00663 1.75261 A16 2.15678 0.00026 0.00000 -0.01332 -0.01089 2.14589 A17 2.03950 0.00047 0.00000 0.00888 0.00877 2.04828 A18 2.00370 -0.00004 0.00000 0.00168 0.00067 2.00437 A19 2.05108 0.00013 0.00000 0.02282 0.02761 2.07868 A20 2.20185 -0.00068 0.00000 -0.05668 -0.06625 2.13560 A21 2.02308 0.00044 0.00000 0.03378 0.03818 2.06126 A22 2.19919 -0.00076 0.00000 -0.05724 -0.06636 2.13283 A23 2.02449 0.00045 0.00000 0.03375 0.03791 2.06239 A24 2.05217 0.00021 0.00000 0.02362 0.02823 2.08039 A25 1.82902 -0.00113 0.00000 -0.07849 -0.08719 1.74183 A26 1.75253 -0.00074 0.00000 -0.00795 -0.00254 1.74999 A27 1.50673 0.00032 0.00000 0.09729 0.09772 1.60446 A28 2.04203 0.00056 0.00000 0.00965 0.00942 2.05145 A29 2.15468 0.00013 0.00000 -0.01574 -0.01317 2.14151 A30 2.00438 -0.00003 0.00000 0.00317 0.00199 2.00637 D1 0.07514 -0.00008 0.00000 -0.02590 -0.02607 0.04906 D2 1.89326 -0.00062 0.00000 -0.01401 -0.01514 1.87812 D3 -1.70408 0.00068 0.00000 -0.04824 -0.04751 -1.75158 D4 -1.78164 0.00054 0.00000 -0.01830 -0.01738 -1.79902 D5 0.03649 0.00000 0.00000 -0.00640 -0.00645 0.03004 D6 2.72234 0.00131 0.00000 -0.04063 -0.03882 2.68352 D7 1.81334 -0.00069 0.00000 0.01634 0.01543 1.82877 D8 -2.65172 -0.00124 0.00000 0.02823 0.02637 -2.62535 D9 0.03413 0.00007 0.00000 -0.00600 -0.00600 0.02813 D10 -0.75562 -0.00218 0.00000 -0.15661 -0.15522 -0.91084 D11 -2.88025 -0.00204 0.00000 -0.13409 -0.13439 -3.01465 D12 1.40282 -0.00206 0.00000 -0.15400 -0.15527 1.24755 D13 1.44810 -0.00207 0.00000 -0.16866 -0.16739 1.28071 D14 -0.67653 -0.00194 0.00000 -0.14614 -0.14657 -0.82310 D15 -2.67664 -0.00195 0.00000 -0.16605 -0.16744 -2.84408 D16 -2.83751 -0.00171 0.00000 -0.15679 -0.15511 -2.99262 D17 1.32104 -0.00158 0.00000 -0.13427 -0.13428 1.18676 D18 -0.67907 -0.00160 0.00000 -0.15419 -0.15516 -0.83423 D19 0.62809 0.00240 0.00000 0.20009 0.19869 0.82678 D20 -1.52995 0.00216 0.00000 0.19382 0.19494 -1.33502 D21 2.75584 0.00216 0.00000 0.17521 0.17559 2.93143 D22 -1.56354 0.00230 0.00000 0.20623 0.20497 -1.35857 D23 2.56160 0.00206 0.00000 0.19996 0.20121 2.76282 D24 0.56421 0.00206 0.00000 0.18136 0.18187 0.74608 D25 2.72053 0.00195 0.00000 0.19411 0.19237 2.91290 D26 0.56249 0.00171 0.00000 0.18784 0.18862 0.75110 D27 -1.43490 0.00171 0.00000 0.16923 0.16927 -1.26563 D28 2.19894 -0.00342 0.00000 -0.19712 -0.19396 2.00498 D29 -0.80833 -0.00250 0.00000 -0.19946 -0.19311 -1.00144 D30 -2.42703 -0.00372 0.00000 -0.13215 -0.13411 -2.56114 D31 0.84888 -0.00280 0.00000 -0.13450 -0.13326 0.71562 D32 0.26460 -0.00198 0.00000 -0.13841 -0.13729 0.12731 D33 -2.74268 -0.00106 0.00000 -0.14076 -0.13644 -2.87912 D34 0.00991 -0.00005 0.00000 -0.00575 -0.00597 0.00395 D35 3.01781 -0.00092 0.00000 -0.00208 -0.00532 3.01250 D36 -2.99925 0.00087 0.00000 -0.00746 -0.00451 -3.00376 D37 0.00865 0.00000 0.00000 -0.00378 -0.00386 0.00479 D38 0.82893 0.00251 0.00000 0.19401 0.18763 1.01656 D39 2.75130 0.00114 0.00000 0.13866 0.13452 2.88582 D40 -0.83716 0.00284 0.00000 0.13236 0.13087 -0.70630 D41 -2.17708 0.00337 0.00000 0.18972 0.18641 -1.99067 D42 -0.25470 0.00201 0.00000 0.13437 0.13330 -0.12140 D43 2.44002 0.00371 0.00000 0.12806 0.12965 2.56966 Item Value Threshold Converged? Maximum Force 0.005468 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.438385 0.001800 NO RMS Displacement 0.140968 0.001200 NO Predicted change in Energy=-1.112675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.404457 -0.637848 0.644447 2 6 0 0.984838 -0.659766 0.612038 3 6 0 1.726455 0.818832 -0.680997 4 6 0 0.982693 1.906387 -0.269116 5 1 0 1.498394 2.763275 0.200299 6 6 0 -0.400139 1.903316 -0.277354 7 6 0 -1.131070 0.808666 -0.694544 8 1 0 -0.926200 2.759454 0.181401 9 1 0 -2.203500 0.786905 -0.444120 10 1 0 -0.845161 0.199735 -1.565638 11 1 0 1.464780 0.213920 -1.562064 12 1 0 2.794064 0.803556 -0.409582 13 1 0 1.598430 -0.265415 1.434714 14 1 0 1.455079 -1.462852 0.017104 15 1 0 -0.965664 -0.199986 1.482075 16 1 0 -0.930680 -1.440027 0.096254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389845 0.000000 3 C 2.901638 2.099568 0.000000 4 C 3.038406 2.713223 1.380436 0.000000 5 H 3.922466 3.485754 2.146987 1.104788 0.000000 6 C 2.703192 3.046074 2.421040 1.382860 2.138249 7 C 2.100778 2.887995 2.857575 2.419499 3.396369 8 H 3.468182 3.940633 3.397988 2.138823 2.424671 9 H 2.539971 3.657024 3.937216 3.381670 4.245625 10 H 2.404214 2.971517 2.789100 2.816856 3.896476 11 H 3.014671 2.391733 1.100305 2.183704 3.099397 12 H 3.663217 2.541322 1.101676 2.125331 2.427182 13 H 2.185127 1.099456 2.380801 2.828231 3.272117 14 H 2.128864 1.104545 2.401472 3.414211 4.230317 15 H 1.099225 2.184679 3.600607 3.361483 4.061459 16 H 1.104952 2.131678 3.573084 3.872077 4.855819 6 7 8 9 10 6 C 0.000000 7 C 1.380785 0.000000 8 H 1.104613 2.148215 0.000000 9 H 2.127509 1.101495 2.431815 0.000000 10 H 2.181722 1.100612 3.100141 1.856786 0.000000 11 H 2.825325 2.800848 3.903358 3.877420 2.309987 12 H 3.380812 3.935468 4.244428 4.997711 3.865880 13 H 3.410109 3.624577 4.134535 4.369446 3.897385 14 H 3.854818 3.514883 4.850294 4.319644 3.249672 15 H 2.799872 2.404664 3.232893 2.493274 3.076175 16 H 3.405730 2.392099 4.200347 2.621316 2.336241 11 12 13 14 15 11 H 0.000000 12 H 1.855500 0.000000 13 H 3.037811 2.444108 0.000000 14 H 2.303351 2.666748 1.861188 0.000000 15 H 3.917289 4.326779 2.565365 3.098542 0.000000 16 H 3.350192 4.377586 3.093151 2.387180 1.859953 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 -1.453342 -0.681322 -0.267790 2 6 0 -1.446922 0.708038 -0.231597 3 6 0 0.391410 1.429388 0.481407 4 6 0 1.265755 0.674546 -0.274462 5 1 0 1.918149 1.181841 -1.007668 6 6 0 1.249714 -0.708181 -0.263946 7 6 0 0.353489 -1.427867 0.501168 8 1 0 1.893007 -1.242599 -0.985569 9 1 0 0.235595 -2.499292 0.274363 10 1 0 0.079974 -1.137503 1.526948 11 1 0 0.118745 1.172132 1.515884 12 1 0 0.297171 2.497842 0.229984 13 1 0 -1.348393 1.319400 -1.140075 14 1 0 -1.994709 1.185667 0.600159 15 1 0 -1.332521 -1.245129 -1.203643 16 1 0 -2.027647 -1.199971 0.520940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3701290 3.8809369 2.4353967 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 142.0735500304 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) = 0.113277811046 A.U. after 13 cycles Convg = 0.8968D-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 -0.007389827 0.005120008 -0.009509634 2 6 0.007246766 0.005175234 -0.008272764 3 6 0.005629375 -0.015850290 0.005773235 4 6 -0.001685383 0.011855025 0.000044668 5 1 -0.000119054 -0.001643835 0.001541588 6 6 0.001515642 0.011490590 -0.000272371 7 6 -0.005544177 -0.015578017 0.006449644 8 1 0.000083665 -0.001679110 0.001599571 9 1 -0.000797732 -0.001343101 -0.002771051 10 1 0.002432291 0.000468379 0.001821911 11 1 -0.002691113 0.000777839 0.001318600 12 1 0.000937223 -0.001435208 -0.002820465 13 1 -0.002985770 -0.000158941 0.000843199 14 1 0.002068387 0.001211048 0.001938307 15 1 0.002890869 -0.000044998 0.000545397 16 1 -0.001591160 0.001635377 0.001770166 ------------------------------------------------------------------- Cartesian Forces: Max 0.015850290 RMS 0.005233557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011688590 RMS 0.002532998 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10108 0.00100 0.00397 0.00652 0.00741 Eigenvalues --- 0.01660 0.01888 0.01906 0.02624 0.02664 Eigenvalues --- 0.02995 0.03197 0.03437 0.03737 0.04034 Eigenvalues --- 0.04062 0.05250 0.05474 0.05655 0.05968 Eigenvalues --- 0.07053 0.07339 0.08607 0.10120 0.11387 Eigenvalues --- 0.11759 0.11877 0.14356 0.34381 0.35349 Eigenvalues --- 0.39076 0.39141 0.39180 0.39453 0.41594 Eigenvalues --- 0.42150 0.42318 0.42601 0.44892 0.76980 Eigenvalues --- 0.78673 0.85299 Eigenvectors required to have negative eigenvalues: R5 R2 D43 D30 D6 1 0.61900 0.61578 0.15186 -0.15165 0.13707 D8 D31 D40 R12 A14 1 -0.13267 -0.12992 0.12926 0.11396 -0.09972 RFO step: Lambda0=1.766702476D-03 Lambda=-5.07383908D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05750964 RMS(Int)= 0.00272182 Iteration 2 RMS(Cart)= 0.00268279 RMS(Int)= 0.00044250 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00044248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62643 0.00431 0.00000 -0.00008 -0.00017 2.62626 R2 3.96989 -0.00954 0.00000 -0.02074 -0.02061 3.94929 R3 2.07723 -0.00108 0.00000 0.00157 0.00157 2.07881 R4 2.08806 -0.00131 0.00000 -0.00436 -0.00436 2.08370 R5 3.96761 -0.00874 0.00000 0.08700 0.08681 4.05442 R6 2.07767 -0.00109 0.00000 0.00040 0.00040 2.07807 R7 2.08729 -0.00104 0.00000 -0.00468 -0.00468 2.08261 R8 2.60865 0.01169 0.00000 0.00758 0.00764 2.61629 R9 2.07927 -0.00084 0.00000 0.00094 0.00094 2.08021 R10 2.08187 0.00023 0.00000 -0.00325 -0.00325 2.07861 R11 2.08775 -0.00068 0.00000 -0.00744 -0.00744 2.08030 R12 2.61323 0.00408 0.00000 0.03248 0.03256 2.64579 R13 2.60931 0.01118 0.00000 0.00938 0.00940 2.61871 R14 2.08742 -0.00068 0.00000 -0.00749 -0.00749 2.07992 R15 2.08152 0.00017 0.00000 -0.00220 -0.00220 2.07933 R16 2.07985 -0.00107 0.00000 0.00151 0.00151 2.08137 A1 1.91956 0.00222 0.00000 0.00656 0.00675 1.92632 A2 2.13459 -0.00148 0.00000 -0.02089 -0.02087 2.11372 A3 2.04096 0.00091 0.00000 0.03124 0.03122 2.07218 A4 1.60563 0.00017 0.00000 -0.00438 -0.00447 1.60116 A5 1.58974 -0.00157 0.00000 -0.01452 -0.01476 1.57498 A6 2.00876 0.00013 0.00000 -0.00520 -0.00525 2.00352 A7 1.93514 0.00143 0.00000 -0.02850 -0.02853 1.90661 A8 2.13502 -0.00137 0.00000 -0.02153 -0.02143 2.11359 A9 2.03710 0.00092 0.00000 0.02960 0.02947 2.06657 A10 1.58189 0.00064 0.00000 0.02041 0.02006 1.60195 A11 1.60074 -0.00121 0.00000 -0.00591 -0.00546 1.59528 A12 2.01111 0.00000 0.00000 -0.00113 -0.00113 2.00998 A13 1.75255 0.00058 0.00000 -0.00240 -0.00329 1.74927 A14 1.59277 -0.00164 0.00000 -0.07283 -0.07402 1.51876 A15 1.75261 0.00114 0.00000 0.04140 0.04058 1.79319 A16 2.14589 -0.00070 0.00000 -0.03367 -0.03482 2.11107 A17 2.04828 0.00065 0.00000 0.04387 0.04324 2.09151 A18 2.00437 0.00000 0.00000 0.00367 0.00464 2.00901 A19 2.07868 0.00004 0.00000 0.01233 0.01172 2.09040 A20 2.13560 -0.00108 0.00000 -0.02393 -0.02379 2.11181 A21 2.06126 0.00084 0.00000 0.00585 0.00521 2.06647 A22 2.13283 -0.00110 0.00000 -0.02125 -0.02125 2.11158 A23 2.06239 0.00090 0.00000 0.00556 0.00491 2.06730 A24 2.08039 0.00001 0.00000 0.00931 0.00857 2.08897 A25 1.74183 0.00064 0.00000 0.01388 0.01308 1.75491 A26 1.74999 0.00124 0.00000 0.03657 0.03514 1.78513 A27 1.60446 -0.00200 0.00000 -0.07410 -0.07460 1.52986 A28 2.05145 0.00065 0.00000 0.04184 0.04091 2.09237 A29 2.14151 -0.00057 0.00000 -0.03134 -0.03173 2.10978 A30 2.00637 -0.00005 0.00000 -0.00137 -0.00055 2.00582 D1 0.04906 -0.00001 0.00000 -0.00150 -0.00171 0.04735 D2 1.87812 0.00113 0.00000 -0.00838 -0.00825 1.86987 D3 -1.75158 0.00014 0.00000 0.00796 0.00812 -1.74346 D4 -1.79902 -0.00110 0.00000 0.01089 0.01062 -1.78840 D5 0.03004 0.00004 0.00000 0.00401 0.00408 0.03412 D6 2.68352 -0.00095 0.00000 0.02035 0.02045 2.70397 D7 1.82877 -0.00016 0.00000 -0.00032 -0.00048 1.82829 D8 -2.62535 0.00098 0.00000 -0.00720 -0.00702 -2.63237 D9 0.02813 -0.00001 0.00000 0.00914 0.00935 0.03748 D10 -0.91084 0.00016 0.00000 -0.02862 -0.02864 -0.93948 D11 -3.01465 -0.00112 0.00000 -0.08862 -0.08906 -3.10371 D12 1.24755 -0.00079 0.00000 -0.07567 -0.07535 1.17220 D13 1.28071 -0.00073 0.00000 -0.05181 -0.05182 1.22889 D14 -0.82310 -0.00200 0.00000 -0.11181 -0.11224 -0.93534 D15 -2.84408 -0.00167 0.00000 -0.09886 -0.09853 -2.94261 D16 -2.99262 -0.00066 0.00000 -0.05787 -0.05781 -3.05042 D17 1.18676 -0.00194 0.00000 -0.11787 -0.11823 1.06853 D18 -0.83423 -0.00160 0.00000 -0.10493 -0.10451 -0.93874 D19 0.82678 0.00002 0.00000 0.03142 0.03170 0.85848 D20 -1.33502 0.00104 0.00000 0.08357 0.08288 -1.25214 D21 2.93143 0.00126 0.00000 0.09078 0.09113 3.02256 D22 -1.35857 0.00083 0.00000 0.05362 0.05401 -1.30456 D23 2.76282 0.00185 0.00000 0.10578 0.10519 2.86800 D24 0.74608 0.00208 0.00000 0.11298 0.11344 0.85952 D25 2.91290 0.00084 0.00000 0.05412 0.05454 2.96743 D26 0.75110 0.00186 0.00000 0.10628 0.10571 0.85682 D27 -1.26563 0.00208 0.00000 0.11348 0.11396 -1.15167 D28 2.00498 0.00052 0.00000 -0.07391 -0.07396 1.93102 D29 -1.00144 0.00221 0.00000 -0.02395 -0.02403 -1.02547 D30 -2.56114 -0.00128 0.00000 -0.17419 -0.17366 -2.73479 D31 0.71562 0.00041 0.00000 -0.12423 -0.12372 0.59191 D32 0.12731 -0.00140 0.00000 -0.13702 -0.13731 -0.01000 D33 -2.87912 0.00028 0.00000 -0.08706 -0.08737 -2.96649 D34 0.00395 0.00005 0.00000 0.01259 0.01279 0.01674 D35 3.01250 -0.00172 0.00000 -0.04235 -0.04201 2.97049 D36 -3.00376 0.00178 0.00000 0.06157 0.06154 -2.94223 D37 0.00479 0.00001 0.00000 0.00662 0.00674 0.01153 D38 1.01656 -0.00235 0.00000 0.02295 0.02308 1.03964 D39 2.88582 -0.00029 0.00000 0.08863 0.08918 2.97500 D40 -0.70630 -0.00019 0.00000 0.11249 0.11224 -0.59406 D41 -1.99067 -0.00063 0.00000 0.07876 0.07886 -1.91181 D42 -0.12140 0.00144 0.00000 0.14443 0.14496 0.02355 D43 2.56966 0.00153 0.00000 0.16829 0.16801 2.73768 Item Value Threshold Converged? Maximum Force 0.011689 0.000450 NO RMS Force 0.002533 0.000300 NO Maximum Displacement 0.256046 0.001800 NO RMS Displacement 0.057454 0.001200 NO Predicted change in Energy=-2.444717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407329 -0.632331 0.642173 2 6 0 0.981759 -0.672299 0.626046 3 6 0 1.717088 0.838038 -0.708636 4 6 0 0.993577 1.931757 -0.264680 5 1 0 1.508636 2.752037 0.258503 6 6 0 -0.406460 1.920430 -0.269806 7 6 0 -1.109305 0.806680 -0.700973 8 1 0 -0.939261 2.737666 0.239774 9 1 0 -2.198275 0.754182 -0.552239 10 1 0 -0.720676 0.172540 -1.513343 11 1 0 1.345240 0.209714 -1.532471 12 1 0 2.804076 0.797997 -0.545075 13 1 0 1.571348 -0.269120 1.462171 14 1 0 1.476671 -1.466271 0.043615 15 1 0 -0.952886 -0.167856 1.476892 16 1 0 -0.966340 -1.415013 0.102967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389756 0.000000 3 C 2.915444 2.145507 0.000000 4 C 3.059324 2.752206 1.384481 0.000000 5 H 3.907950 3.484073 2.154578 1.100848 0.000000 6 C 2.710774 3.074402 2.423551 1.400092 2.153666 7 C 2.089872 2.884599 2.826578 2.424512 3.399798 8 H 3.435368 3.932859 3.400626 2.154025 2.448011 9 H 2.560571 3.679106 3.919382 3.414277 4.288347 10 H 2.322122 2.861647 2.652005 2.755479 3.842275 11 H 2.917124 2.359928 1.100802 2.167116 3.114112 12 H 3.710595 2.618040 1.099954 2.154516 2.478341 13 H 2.172437 1.099670 2.441197 2.856518 3.252713 14 H 2.145503 1.102069 2.435882 3.446015 4.223899 15 H 1.100057 2.172844 3.594039 3.351143 4.008658 16 H 1.102645 2.149494 3.596627 3.895806 4.849125 6 7 8 9 10 6 C 0.000000 7 C 1.385761 0.000000 8 H 1.100647 2.154675 0.000000 9 H 2.156502 1.100333 2.479235 0.000000 10 H 2.168002 1.101413 3.114654 1.856159 0.000000 11 H 2.754873 2.659427 3.840617 3.716692 2.066339 12 H 3.412209 3.916495 4.288458 5.002548 3.708452 13 H 3.421345 3.608662 4.103434 4.394890 3.781815 14 H 3.887694 3.522498 4.852658 4.334822 3.152484 15 H 2.776774 2.391084 3.157958 2.553139 3.018492 16 H 3.402588 2.366999 4.155020 2.579219 2.278845 11 12 13 14 15 11 H 0.000000 12 H 1.857210 0.000000 13 H 3.041100 2.586000 0.000000 14 H 2.304398 2.689883 1.858611 0.000000 15 H 3.805287 4.374470 2.526307 3.105304 0.000000 16 H 3.264629 4.419662 3.098446 2.444269 1.855600 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 -1.489961 -0.601773 -0.265552 2 6 0 -1.426255 0.786347 -0.243518 3 6 0 0.493385 1.394352 0.497100 4 6 0 1.319827 0.608214 -0.287610 5 1 0 1.948226 1.077361 -1.060192 6 6 0 1.214413 -0.787819 -0.272220 7 6 0 0.266514 -1.423055 0.514099 8 1 0 1.772317 -1.364082 -1.025936 9 1 0 0.091862 -2.503129 0.397177 10 1 0 -0.027071 -1.008497 1.491371 11 1 0 0.156711 1.049648 1.486845 12 1 0 0.475418 2.484485 0.351548 13 1 0 -1.290032 1.363473 -1.169608 14 1 0 -1.940296 1.321893 0.571042 15 1 0 -1.373990 -1.161181 -1.205626 16 1 0 -2.080684 -1.117567 0.509581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3895793 3.8194131 2.4335409 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 142.0113288291 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) = 0.112248134721 A.U. after 14 cycles Convg = 0.4747D-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 0.003645140 -0.000475039 0.000206372 2 6 -0.004605322 0.000948338 -0.001326143 3 6 -0.001808571 -0.000281671 0.002783921 4 6 -0.003461844 -0.004097527 0.000247529 5 1 0.000310128 0.000561019 -0.000414071 6 6 0.003633883 -0.002761417 0.000563832 7 6 0.001671950 0.000915868 0.000612780 8 1 -0.000326942 0.000591198 -0.000321425 9 1 0.001103623 -0.000171902 0.000160430 10 1 -0.001159751 0.001312690 -0.001882969 11 1 0.000953932 0.000353711 -0.000367276 12 1 -0.001382660 -0.000916322 0.000428366 13 1 -0.001390641 0.001662878 -0.001747102 14 1 0.001008463 0.001937201 0.000188500 15 1 0.001950667 -0.000017191 0.000326036 16 1 -0.000142055 0.000438168 0.000541220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004605322 RMS 0.001662226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005856198 RMS 0.001306155 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09955 0.00103 0.00244 0.00666 0.01010 Eigenvalues --- 0.01661 0.01896 0.01942 0.02655 0.02676 Eigenvalues --- 0.03056 0.03391 0.03532 0.03732 0.04005 Eigenvalues --- 0.04101 0.05261 0.05504 0.05656 0.05943 Eigenvalues --- 0.07012 0.07335 0.08572 0.10036 0.11376 Eigenvalues --- 0.11719 0.11759 0.14294 0.34388 0.35343 Eigenvalues --- 0.39075 0.39149 0.39180 0.39455 0.41598 Eigenvalues --- 0.42149 0.42317 0.42603 0.44874 0.76803 Eigenvalues --- 0.78827 0.85589 Eigenvectors required to have negative eigenvalues: R2 R5 D30 D43 D6 1 0.62954 0.60823 -0.14492 0.14302 0.13983 D8 D31 D40 R12 R1 1 -0.13695 -0.12392 0.12182 0.10962 -0.10116 RFO step: Lambda0=6.723795952D-05 Lambda=-2.63718099D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.650 Iteration 1 RMS(Cart)= 0.05431100 RMS(Int)= 0.00122760 Iteration 2 RMS(Cart)= 0.00152906 RMS(Int)= 0.00037672 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00037672 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62626 -0.00586 0.00000 -0.00452 -0.00425 2.62201 R2 3.94929 0.00020 0.00000 0.19173 0.19150 4.14079 R3 2.07881 -0.00073 0.00000 -0.00164 -0.00164 2.07717 R4 2.08370 -0.00050 0.00000 -0.00440 -0.00440 2.07929 R5 4.05442 -0.00489 0.00000 -0.19223 -0.19185 3.86257 R6 2.07807 -0.00146 0.00000 0.00088 0.00088 2.07895 R7 2.08261 -0.00104 0.00000 -0.00174 -0.00174 2.08087 R8 2.61629 -0.00333 0.00000 0.00145 0.00097 2.61726 R9 2.08021 -0.00025 0.00000 0.00283 0.00283 2.08304 R10 2.07861 -0.00127 0.00000 -0.00048 -0.00048 2.07813 R11 2.08030 0.00037 0.00000 0.00066 0.00066 2.08097 R12 2.64579 -0.00453 0.00000 -0.00323 -0.00346 2.64233 R13 2.61871 -0.00253 0.00000 -0.00410 -0.00385 2.61486 R14 2.07992 0.00045 0.00000 0.00110 0.00110 2.08102 R15 2.07933 -0.00106 0.00000 -0.00389 -0.00389 2.07544 R16 2.08137 0.00022 0.00000 -0.00118 -0.00118 2.08019 A1 1.92632 -0.00100 0.00000 -0.05688 -0.05739 1.86893 A2 2.11372 -0.00126 0.00000 -0.01675 -0.01672 2.09700 A3 2.07218 0.00078 0.00000 0.01344 0.01358 2.08576 A4 1.60116 0.00100 0.00000 0.01646 0.01541 1.61657 A5 1.57498 0.00037 0.00000 0.02619 0.02687 1.60186 A6 2.00352 0.00038 0.00000 0.01287 0.01251 2.01602 A7 1.90661 0.00201 0.00000 0.05027 0.05033 1.95694 A8 2.11359 -0.00081 0.00000 -0.01056 -0.01004 2.10355 A9 2.06657 0.00121 0.00000 0.02456 0.02472 2.09128 A10 1.60195 -0.00146 0.00000 -0.04016 -0.03981 1.56214 A11 1.59528 -0.00172 0.00000 -0.02578 -0.02695 1.56833 A12 2.00998 0.00005 0.00000 -0.00924 -0.01004 1.99994 A13 1.74927 -0.00180 0.00000 0.00511 0.00461 1.75387 A14 1.51876 0.00125 0.00000 0.02398 0.02426 1.54301 A15 1.79319 -0.00016 0.00000 -0.01503 -0.01496 1.77823 A16 2.11107 0.00054 0.00000 0.00061 0.00032 2.11139 A17 2.09151 0.00030 0.00000 0.00558 0.00578 2.09729 A18 2.00901 -0.00050 0.00000 -0.01205 -0.01200 1.99701 A19 2.09040 -0.00063 0.00000 -0.00194 -0.00177 2.08864 A20 2.11181 0.00111 0.00000 -0.00209 -0.00270 2.10911 A21 2.06647 -0.00046 0.00000 0.00207 0.00239 2.06886 A22 2.11158 0.00065 0.00000 -0.00970 -0.00952 2.10206 A23 2.06730 -0.00034 0.00000 0.00218 0.00196 2.06926 A24 2.08897 -0.00029 0.00000 0.00653 0.00653 2.09550 A25 1.75491 -0.00206 0.00000 -0.05676 -0.05679 1.69812 A26 1.78513 0.00035 0.00000 0.02460 0.02521 1.81034 A27 1.52986 0.00240 0.00000 0.00893 0.00815 1.53800 A28 2.09237 0.00013 0.00000 0.01255 0.01242 2.10479 A29 2.10978 0.00009 0.00000 -0.00623 -0.00623 2.10355 A30 2.00582 -0.00044 0.00000 0.00403 0.00380 2.00962 D1 0.04735 -0.00003 0.00000 -0.00389 -0.00383 0.04352 D2 1.86987 -0.00088 0.00000 -0.02478 -0.02465 1.84522 D3 -1.74346 0.00023 0.00000 -0.01563 -0.01586 -1.75932 D4 -1.78840 0.00009 0.00000 0.02535 0.02511 -1.76330 D5 0.03412 -0.00076 0.00000 0.00446 0.00428 0.03840 D6 2.70397 0.00035 0.00000 0.01361 0.01307 2.71704 D7 1.82829 0.00018 0.00000 -0.00102 -0.00115 1.82715 D8 -2.63237 -0.00067 0.00000 -0.02191 -0.02197 -2.65434 D9 0.03748 0.00044 0.00000 -0.01276 -0.01318 0.02430 D10 -0.93948 0.00023 0.00000 -0.01988 -0.02060 -0.96008 D11 -3.10371 0.00076 0.00000 -0.02065 -0.02091 -3.12463 D12 1.17220 0.00066 0.00000 -0.02814 -0.02848 1.14372 D13 1.22889 -0.00098 0.00000 -0.04712 -0.04766 1.18123 D14 -0.93534 -0.00045 0.00000 -0.04789 -0.04798 -0.98332 D15 -2.94261 -0.00055 0.00000 -0.05538 -0.05555 -2.99816 D16 -3.05042 -0.00056 0.00000 -0.03300 -0.03320 -3.08363 D17 1.06853 -0.00003 0.00000 -0.03378 -0.03352 1.03501 D18 -0.93874 -0.00014 0.00000 -0.04127 -0.04109 -0.97982 D19 0.85848 -0.00012 0.00000 0.02537 0.02525 0.88374 D20 -1.25214 -0.00080 0.00000 0.02022 0.02004 -1.23210 D21 3.02256 -0.00056 0.00000 0.02791 0.02781 3.05038 D22 -1.30456 0.00086 0.00000 0.04097 0.04138 -1.26318 D23 2.86800 0.00018 0.00000 0.03581 0.03617 2.90417 D24 0.85952 0.00042 0.00000 0.04350 0.04394 0.90346 D25 2.96743 0.00095 0.00000 0.05308 0.05259 3.02002 D26 0.85682 0.00027 0.00000 0.04793 0.04738 0.90419 D27 -1.15167 0.00051 0.00000 0.05562 0.05515 -1.09652 D28 1.93102 -0.00033 0.00000 -0.04914 -0.04944 1.88157 D29 -1.02547 -0.00033 0.00000 -0.03700 -0.03707 -1.06254 D30 -2.73479 0.00017 0.00000 -0.01750 -0.01776 -2.75255 D31 0.59191 0.00016 0.00000 -0.00536 -0.00538 0.58652 D32 -0.01000 0.00098 0.00000 -0.03653 -0.03665 -0.04665 D33 -2.96649 0.00097 0.00000 -0.02439 -0.02427 -2.99076 D34 0.01674 -0.00031 0.00000 -0.03862 -0.03917 -0.02244 D35 2.97049 -0.00019 0.00000 -0.04391 -0.04457 2.92592 D36 -2.94223 -0.00030 0.00000 -0.02623 -0.02651 -2.96873 D37 0.01153 -0.00017 0.00000 -0.03153 -0.03190 -0.02037 D38 1.03964 0.00047 0.00000 0.02047 0.01977 1.05940 D39 2.97500 -0.00045 0.00000 0.01696 0.01659 2.99159 D40 -0.59406 -0.00114 0.00000 0.04594 0.04555 -0.54851 D41 -1.91181 0.00035 0.00000 0.02632 0.02576 -1.88605 D42 0.02355 -0.00057 0.00000 0.02281 0.02258 0.04614 D43 2.73768 -0.00126 0.00000 0.05179 0.05155 2.78922 Item Value Threshold Converged? Maximum Force 0.005856 0.000450 NO RMS Force 0.001306 0.000300 NO Maximum Displacement 0.184101 0.001800 NO RMS Displacement 0.054443 0.001200 NO Predicted change in Energy=-1.309651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392690 -0.651061 0.670157 2 6 0 0.993166 -0.631581 0.605323 3 6 0 1.683336 0.792342 -0.688499 4 6 0 0.982628 1.900180 -0.241386 5 1 0 1.512180 2.695872 0.305505 6 6 0 -0.415311 1.920889 -0.262928 7 6 0 -1.124871 0.840951 -0.757855 8 1 0 -0.938480 2.720877 0.283895 9 1 0 -2.216641 0.792128 -0.648930 10 1 0 -0.707175 0.220162 -1.565251 11 1 0 1.301965 0.177560 -1.520160 12 1 0 2.770652 0.728075 -0.537006 13 1 0 1.583847 -0.171698 1.411488 14 1 0 1.525500 -1.406548 0.032106 15 1 0 -0.912718 -0.173695 1.512720 16 1 0 -0.947527 -1.456302 0.165740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387508 0.000000 3 C 2.870408 2.043983 0.000000 4 C 3.038296 2.669614 1.384992 0.000000 5 H 3.868263 3.381007 2.154242 1.101200 0.000000 6 C 2.736072 3.041837 2.420547 1.398259 2.153819 7 C 2.191211 2.917650 2.809484 2.414593 3.394923 8 H 3.437593 3.882466 3.396868 2.154094 2.450884 9 H 2.673870 3.728667 3.900177 3.410161 4.294100 10 H 2.419706 2.885830 2.609717 2.725897 3.815023 11 H 2.890667 2.295157 1.102298 2.169022 3.117553 12 H 3.655953 2.512576 1.099699 2.158298 2.483103 13 H 2.164730 1.100136 2.312837 2.717744 3.074295 14 H 2.158083 1.101150 2.319332 3.362135 4.111541 15 H 1.099190 2.159958 3.538091 3.312127 3.946127 16 H 1.100315 2.153993 3.564767 3.893227 4.828068 6 7 8 9 10 6 C 0.000000 7 C 1.383725 0.000000 8 H 1.101227 2.157337 0.000000 9 H 2.160530 1.098276 2.494780 0.000000 10 H 2.161875 1.100790 3.118721 1.856146 0.000000 11 H 2.751157 2.628827 3.839618 3.676591 2.010097 12 H 3.412958 3.903411 4.289848 4.988960 3.662041 13 H 3.343534 3.615060 4.000074 4.429220 3.776679 14 H 3.863370 3.563672 4.813547 4.393359 3.191014 15 H 2.790632 2.496002 3.144714 2.702917 3.109868 16 H 3.445639 2.482307 4.178859 2.707355 2.421699 11 12 13 14 15 11 H 0.000000 12 H 1.851135 0.000000 13 H 2.965805 2.452494 0.000000 14 H 2.229102 2.535923 1.852283 0.000000 15 H 3.771812 4.310659 2.498617 3.107580 0.000000 16 H 3.251458 4.369234 3.099991 2.477135 1.860281 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 -1.293788 -0.976201 -0.288747 2 6 0 -1.547779 0.386209 -0.221609 3 6 0 0.048488 1.431669 0.511063 4 6 0 1.062240 0.942216 -0.295751 5 1 0 1.495274 1.585492 -1.077619 6 6 0 1.384797 -0.418329 -0.295679 7 6 0 0.711675 -1.298329 0.533297 8 1 0 2.044919 -0.802937 -1.088785 9 1 0 0.861544 -2.382111 0.437571 10 1 0 0.326185 -0.963826 1.508615 11 1 0 -0.153941 0.988067 1.499648 12 1 0 -0.292029 2.471511 0.401001 13 1 0 -1.523182 1.004672 -1.131113 14 1 0 -2.177990 0.786528 0.587779 15 1 0 -1.030021 -1.441964 -1.248805 16 1 0 -1.744553 -1.648844 0.456273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3943459 3.8527552 2.4719653 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 142.3044033788 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) = 0.113475395180 A.U. after 15 cycles Convg = 0.4582D-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 0.003920281 0.001974274 -0.003728028 2 6 -0.001766998 -0.001401074 0.002726768 3 6 -0.000597400 0.001572047 -0.002910748 4 6 -0.000427129 0.000804344 0.001040321 5 1 0.000233041 0.000541667 -0.000797419 6 6 -0.000932879 -0.005173341 0.000087057 7 6 0.002400932 0.000051567 0.004694810 8 1 -0.000292299 0.000657694 -0.001376801 9 1 0.001094402 -0.000977987 0.001576942 10 1 -0.001912402 -0.001070463 0.000868346 11 1 0.001542159 0.002287426 -0.003047455 12 1 0.000000477 0.000736219 0.000153473 13 1 -0.001429881 -0.001338783 0.003090045 14 1 -0.000915480 -0.003011456 0.001423970 15 1 -0.000167068 0.001203034 -0.002295489 16 1 -0.000749754 0.003144833 -0.001505793 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173341 RMS 0.001990548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007871164 RMS 0.001853761 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09954 0.00086 0.00451 0.00672 0.01474 Eigenvalues --- 0.01659 0.01906 0.01947 0.02653 0.02665 Eigenvalues --- 0.03211 0.03394 0.03719 0.03859 0.04012 Eigenvalues --- 0.04582 0.05477 0.05524 0.05917 0.06933 Eigenvalues --- 0.07306 0.08371 0.08672 0.10414 0.11355 Eigenvalues --- 0.11701 0.11738 0.14327 0.34395 0.35338 Eigenvalues --- 0.39075 0.39148 0.39180 0.39455 0.41601 Eigenvalues --- 0.42150 0.42320 0.42675 0.44863 0.76755 Eigenvalues --- 0.78754 0.85514 Eigenvectors required to have negative eigenvalues: R2 R5 D43 D30 D6 1 0.62960 0.60821 0.14521 -0.14415 0.13998 D8 D40 D31 R12 R1 1 -0.13745 0.12402 -0.12309 0.10979 -0.10120 RFO step: Lambda0=6.156260625D-06 Lambda=-3.32202326D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03661691 RMS(Int)= 0.00054456 Iteration 2 RMS(Cart)= 0.00074047 RMS(Int)= 0.00022842 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00022842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62201 -0.00337 0.00000 -0.00582 -0.00576 2.61625 R2 4.14079 -0.00787 0.00000 -0.11296 -0.11302 4.02777 R3 2.07717 -0.00116 0.00000 -0.00017 -0.00017 2.07700 R4 2.07929 -0.00123 0.00000 -0.00163 -0.00163 2.07766 R5 3.86257 0.00745 0.00000 0.14050 0.14059 4.00316 R6 2.07895 0.00094 0.00000 -0.00055 -0.00055 2.07840 R7 2.08087 0.00094 0.00000 -0.00141 -0.00141 2.07946 R8 2.61726 0.00044 0.00000 -0.00346 -0.00342 2.61383 R9 2.08304 0.00049 0.00000 -0.00192 -0.00192 2.08113 R10 2.07813 -0.00002 0.00000 -0.00048 -0.00048 2.07765 R11 2.08097 0.00011 0.00000 0.00171 0.00171 2.08267 R12 2.64233 -0.00008 0.00000 -0.00229 -0.00235 2.63998 R13 2.61486 -0.00388 0.00000 -0.00231 -0.00241 2.61245 R14 2.08102 -0.00007 0.00000 0.00139 0.00139 2.08241 R15 2.07544 -0.00089 0.00000 0.00032 0.00032 2.07576 R16 2.08019 -0.00076 0.00000 -0.00029 -0.00029 2.07990 A1 1.86893 0.00550 0.00000 0.04968 0.04965 1.91858 A2 2.09700 -0.00057 0.00000 -0.00238 -0.00192 2.09509 A3 2.08576 0.00114 0.00000 0.01404 0.01438 2.10014 A4 1.61657 -0.00332 0.00000 -0.03923 -0.03913 1.57744 A5 1.60186 -0.00383 0.00000 -0.03170 -0.03222 1.56964 A6 2.01602 -0.00002 0.00000 -0.00435 -0.00535 2.01068 A7 1.95694 -0.00439 0.00000 -0.04372 -0.04361 1.91332 A8 2.10355 -0.00152 0.00000 -0.00925 -0.00923 2.09432 A9 2.09128 -0.00024 0.00000 -0.00028 -0.00001 2.09128 A10 1.56214 0.00380 0.00000 0.01804 0.01752 1.57965 A11 1.56833 0.00322 0.00000 0.02696 0.02692 1.59525 A12 1.99994 0.00087 0.00000 0.01164 0.01130 2.01124 A13 1.75387 -0.00126 0.00000 -0.02428 -0.02437 1.72950 A14 1.54301 0.00264 0.00000 0.01940 0.01957 1.56258 A15 1.77823 0.00092 0.00000 0.00315 0.00294 1.78116 A16 2.11139 -0.00054 0.00000 0.00833 0.00849 2.11988 A17 2.09729 -0.00013 0.00000 -0.00622 -0.00631 2.09098 A18 1.99701 -0.00022 0.00000 -0.00006 -0.00015 1.99686 A19 2.08864 0.00022 0.00000 -0.00102 -0.00100 2.08764 A20 2.10911 -0.00018 0.00000 0.00518 0.00507 2.11418 A21 2.06886 -0.00003 0.00000 -0.00364 -0.00357 2.06529 A22 2.10206 0.00152 0.00000 0.00903 0.00878 2.11084 A23 2.06926 -0.00053 0.00000 -0.00311 -0.00300 2.06626 A24 2.09550 -0.00099 0.00000 -0.00537 -0.00523 2.09027 A25 1.69812 -0.00034 0.00000 0.01175 0.01171 1.70983 A26 1.81034 -0.00058 0.00000 -0.02123 -0.02123 1.78911 A27 1.53800 -0.00074 0.00000 0.01599 0.01578 1.55378 A28 2.10479 0.00003 0.00000 -0.00710 -0.00700 2.09779 A29 2.10355 0.00117 0.00000 0.01229 0.01204 2.11558 A30 2.00962 -0.00053 0.00000 -0.00711 -0.00699 2.00263 D1 0.04352 -0.00017 0.00000 -0.01378 -0.01378 0.02974 D2 1.84522 0.00080 0.00000 -0.02636 -0.02626 1.81897 D3 -1.75932 -0.00115 0.00000 -0.01815 -0.01825 -1.77757 D4 -1.76330 0.00053 0.00000 0.00272 0.00269 -1.76061 D5 0.03840 0.00151 0.00000 -0.00986 -0.00978 0.02862 D6 2.71704 -0.00045 0.00000 -0.00165 -0.00178 2.71527 D7 1.82715 -0.00084 0.00000 -0.01456 -0.01436 1.81278 D8 -2.65434 0.00014 0.00000 -0.02714 -0.02684 -2.68118 D9 0.02430 -0.00182 0.00000 -0.01893 -0.01883 0.00547 D10 -0.96008 0.00039 0.00000 0.01623 0.01632 -0.94376 D11 -3.12463 0.00068 0.00000 0.02619 0.02623 -3.09839 D12 1.14372 0.00146 0.00000 0.03114 0.03131 1.17503 D13 1.18123 -0.00015 0.00000 0.01069 0.01019 1.19142 D14 -0.98332 0.00013 0.00000 0.02064 0.02011 -0.96321 D15 -2.99816 0.00092 0.00000 0.02560 0.02518 -2.97297 D16 -3.08363 -0.00061 0.00000 0.00203 0.00254 -3.08109 D17 1.03501 -0.00033 0.00000 0.01198 0.01245 1.04746 D18 -0.97982 0.00046 0.00000 0.01694 0.01753 -0.96230 D19 0.88374 -0.00054 0.00000 0.00687 0.00688 0.89062 D20 -1.23210 -0.00041 0.00000 -0.00356 -0.00345 -1.23555 D21 3.05038 -0.00082 0.00000 -0.00795 -0.00793 3.04245 D22 -1.26318 0.00044 0.00000 0.01958 0.01974 -1.24344 D23 2.90417 0.00057 0.00000 0.00915 0.00941 2.91358 D24 0.90346 0.00015 0.00000 0.00476 0.00493 0.90839 D25 3.02002 -0.00037 0.00000 0.00834 0.00808 3.02811 D26 0.90419 -0.00024 0.00000 -0.00209 -0.00225 0.90195 D27 -1.09652 -0.00066 0.00000 -0.00647 -0.00672 -1.10325 D28 1.88157 0.00027 0.00000 0.01118 0.01113 1.89270 D29 -1.06254 0.00021 0.00000 0.00859 0.00854 -1.05399 D30 -2.75255 0.00251 0.00000 0.02122 0.02115 -2.73140 D31 0.58652 0.00244 0.00000 0.01863 0.01856 0.60508 D32 -0.04665 0.00007 0.00000 0.02662 0.02654 -0.02011 D33 -2.99076 0.00001 0.00000 0.02403 0.02395 -2.96681 D34 -0.02244 0.00068 0.00000 0.01458 0.01444 -0.00800 D35 2.92592 0.00060 0.00000 0.01720 0.01711 2.94303 D36 -2.96873 0.00059 0.00000 0.01174 0.01162 -2.95712 D37 -0.02037 0.00051 0.00000 0.01436 0.01428 -0.00609 D38 1.05940 -0.00063 0.00000 0.00437 0.00439 1.06379 D39 2.99159 -0.00155 0.00000 -0.01602 -0.01599 2.97561 D40 -0.54851 0.00027 0.00000 -0.02318 -0.02325 -0.57176 D41 -1.88605 -0.00059 0.00000 0.00143 0.00141 -1.88465 D42 0.04614 -0.00152 0.00000 -0.01896 -0.01896 0.02717 D43 2.78922 0.00030 0.00000 -0.02612 -0.02623 2.76299 Item Value Threshold Converged? Maximum Force 0.007871 0.000450 NO RMS Force 0.001854 0.000300 NO Maximum Displacement 0.118162 0.001800 NO RMS Displacement 0.036521 0.001200 NO Predicted change in Energy=-1.750278D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.395325 -0.637104 0.646265 2 6 0 0.988896 -0.655624 0.628575 3 6 0 1.702978 0.815154 -0.718434 4 6 0 0.987688 1.903647 -0.252892 5 1 0 1.510352 2.705429 0.293552 6 6 0 -0.409326 1.904282 -0.254791 7 6 0 -1.119995 0.818596 -0.731661 8 1 0 -0.933632 2.702680 0.294744 9 1 0 -2.207380 0.763118 -0.586401 10 1 0 -0.733495 0.201983 -1.557378 11 1 0 1.339695 0.206545 -1.561315 12 1 0 2.789445 0.765818 -0.557394 13 1 0 1.555525 -0.192710 1.449730 14 1 0 1.518602 -1.451105 0.083130 15 1 0 -0.928442 -0.136520 1.466766 16 1 0 -0.967726 -1.416038 0.122424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384458 0.000000 3 C 2.893844 2.118380 0.000000 4 C 3.029294 2.706816 1.383180 0.000000 5 H 3.863747 3.417723 2.152757 1.102103 0.000000 6 C 2.696431 3.047700 2.421362 1.397015 2.151204 7 C 2.131405 2.910496 2.823006 2.418446 3.395574 8 H 3.401102 3.884039 3.397205 2.151704 2.443986 9 H 2.600698 3.702050 3.912932 3.408885 4.285839 10 H 2.382114 2.912131 2.648813 2.749512 3.837712 11 H 2.931800 2.379499 1.101285 2.171644 3.116741 12 H 3.682356 2.582440 1.099445 2.152604 2.474324 13 H 2.156121 1.099843 2.395510 2.759723 3.120576 14 H 2.154724 1.100404 2.410897 3.413084 4.161865 15 H 1.099100 2.155973 3.550374 3.284975 3.924388 16 H 1.099450 2.159349 3.580213 3.871023 4.812136 6 7 8 9 10 6 C 0.000000 7 C 1.382450 0.000000 8 H 1.101964 2.153604 0.000000 9 H 2.155277 1.098446 2.482086 0.000000 10 H 2.167865 1.100637 3.118316 1.852027 0.000000 11 H 2.765572 2.667022 3.852747 3.720480 2.073199 12 H 3.408783 3.913678 4.282392 4.996910 3.705265 13 H 3.341168 3.597167 3.989133 4.383935 3.799749 14 H 3.884549 3.574580 4.828267 4.385658 3.239739 15 H 2.719948 2.404584 3.071599 2.580799 3.049268 16 H 3.388013 2.397132 4.122462 2.605359 2.344055 11 12 13 14 15 11 H 0.000000 12 H 1.849978 0.000000 13 H 3.045058 2.543596 0.000000 14 H 2.341797 2.634399 1.858095 0.000000 15 H 3.798870 4.328294 2.484661 3.103322 0.000000 16 H 3.285110 4.397612 3.102430 2.486886 1.856331 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 -1.394984 -0.790759 -0.264372 2 6 0 -1.505993 0.589048 -0.241231 3 6 0 0.282711 1.434145 0.516317 4 6 0 1.193319 0.782871 -0.295978 5 1 0 1.718462 1.344925 -1.085251 6 6 0 1.295240 -0.610421 -0.294566 7 6 0 0.493915 -1.380928 0.527240 8 1 0 1.891600 -1.092920 -1.085688 9 1 0 0.470390 -2.472835 0.409888 10 1 0 0.172641 -1.016741 1.514941 11 1 0 0.028865 1.051465 1.517289 12 1 0 0.102858 2.510464 0.382271 13 1 0 -1.395739 1.165221 -1.171566 14 1 0 -2.101417 1.077029 0.545046 15 1 0 -1.169986 -1.308906 -1.207196 16 1 0 -1.902923 -1.401434 0.495802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3640853 3.8634631 2.4656095 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 142.2188796729 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) = 0.111805990875 A.U. after 15 cycles Convg = 0.2590D-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 0.002650838 -0.000510843 0.000285012 2 6 -0.003447124 -0.000870467 0.000542950 3 6 0.000366369 0.002451817 -0.000761840 4 6 0.002588458 -0.001816867 0.000399060 5 1 0.000097717 0.000094219 -0.000609948 6 6 -0.002406567 -0.001972551 -0.000465915 7 6 0.000870082 0.002412500 0.000149931 8 1 -0.000152781 0.000286268 -0.000928651 9 1 0.000154009 -0.000390433 0.000763995 10 1 -0.000366234 -0.000106038 0.000089075 11 1 -0.000239899 -0.000011361 0.000821348 12 1 -0.000326637 -0.000392852 0.000558389 13 1 -0.000102808 0.000124148 -0.000216272 14 1 0.000105183 0.000816489 -0.000481269 15 1 -0.000018068 -0.000122262 0.000429123 16 1 0.000227462 0.000008234 -0.000574989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003447124 RMS 0.001107083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002768294 RMS 0.000564586 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10122 -0.00116 0.00658 0.00868 0.01374 Eigenvalues --- 0.01660 0.01770 0.01910 0.02659 0.02701 Eigenvalues --- 0.03334 0.03475 0.03722 0.03902 0.04043 Eigenvalues --- 0.04640 0.05517 0.05813 0.05901 0.06872 Eigenvalues --- 0.07302 0.08447 0.08815 0.10675 0.11470 Eigenvalues --- 0.11739 0.11771 0.14329 0.34419 0.35339 Eigenvalues --- 0.39076 0.39155 0.39180 0.39456 0.41647 Eigenvalues --- 0.42150 0.42323 0.42692 0.45038 0.76805 Eigenvalues --- 0.78780 0.85619 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D43 D6 1 0.62135 0.61632 -0.15401 0.14071 0.14015 D30 D40 D31 R12 R1 1 -0.13904 0.12083 -0.11788 0.11100 -0.10363 RFO step: Lambda0=1.749322185D-05 Lambda=-1.56012512D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08390337 RMS(Int)= 0.00360615 Iteration 2 RMS(Cart)= 0.00456034 RMS(Int)= 0.00121683 Iteration 3 RMS(Cart)= 0.00000513 RMS(Int)= 0.00121682 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121682 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61625 -0.00277 0.00000 -0.00732 -0.00766 2.60859 R2 4.02777 0.00034 0.00000 -0.03341 -0.03424 3.99353 R3 2.07700 0.00027 0.00000 0.00318 0.00318 2.08018 R4 2.07766 0.00015 0.00000 0.00046 0.00046 2.07811 R5 4.00316 0.00030 0.00000 0.02301 0.02364 4.02680 R6 2.07840 -0.00016 0.00000 -0.00195 -0.00195 2.07645 R7 2.07946 -0.00030 0.00000 -0.00473 -0.00473 2.07473 R8 2.61383 -0.00206 0.00000 -0.00875 -0.00854 2.60529 R9 2.08113 -0.00054 0.00000 -0.00517 -0.00517 2.07596 R10 2.07765 -0.00022 0.00000 -0.00443 -0.00443 2.07322 R11 2.08267 -0.00019 0.00000 -0.00203 -0.00203 2.08064 R12 2.63998 0.00181 0.00000 0.00320 0.00351 2.64349 R13 2.61245 -0.00201 0.00000 0.00260 0.00271 2.61517 R14 2.08241 -0.00018 0.00000 -0.00099 -0.00099 2.08142 R15 2.07576 -0.00003 0.00000 0.00075 0.00075 2.07651 R16 2.07990 -0.00014 0.00000 0.00042 0.00042 2.08032 A1 1.91858 -0.00032 0.00000 -0.00108 -0.00700 1.91157 A2 2.09509 -0.00021 0.00000 -0.02111 -0.02047 2.07462 A3 2.10014 0.00007 0.00000 0.00001 0.00011 2.10026 A4 1.57744 0.00048 0.00000 -0.00334 -0.00123 1.57620 A5 1.56964 -0.00016 0.00000 0.02093 0.02346 1.59309 A6 2.01068 0.00016 0.00000 0.01583 0.01552 2.02620 A7 1.91332 0.00075 0.00000 0.01811 0.01366 1.92698 A8 2.09432 -0.00012 0.00000 -0.00043 -0.00027 2.09405 A9 2.09128 0.00023 0.00000 0.00916 0.00943 2.10071 A10 1.57965 -0.00025 0.00000 -0.00073 0.00120 1.58086 A11 1.59525 -0.00087 0.00000 -0.05111 -0.04929 1.54596 A12 2.01124 0.00002 0.00000 0.00538 0.00479 2.01602 A13 1.72950 0.00035 0.00000 0.00070 -0.00113 1.72837 A14 1.56258 -0.00089 0.00000 -0.03334 -0.03347 1.52911 A15 1.78116 -0.00013 0.00000 -0.00585 -0.00455 1.77661 A16 2.11988 -0.00007 0.00000 -0.01065 -0.01094 2.10894 A17 2.09098 0.00012 0.00000 0.00857 0.00876 2.09975 A18 1.99686 0.00021 0.00000 0.01713 0.01675 2.01360 A19 2.08764 0.00008 0.00000 0.00350 0.00379 2.09143 A20 2.11418 -0.00032 0.00000 -0.00122 -0.00214 2.11203 A21 2.06529 0.00025 0.00000 0.00116 0.00144 2.06673 A22 2.11084 0.00004 0.00000 0.01919 0.01816 2.12900 A23 2.06626 0.00012 0.00000 -0.00396 -0.00376 2.06250 A24 2.09027 -0.00016 0.00000 -0.01276 -0.01220 2.07807 A25 1.70983 0.00064 0.00000 0.07759 0.07409 1.78392 A26 1.78911 -0.00041 0.00000 -0.04149 -0.03906 1.75006 A27 1.55378 -0.00058 0.00000 -0.02382 -0.02401 1.52977 A28 2.09779 0.00007 0.00000 -0.00122 -0.00044 2.09735 A29 2.11558 0.00002 0.00000 -0.00274 -0.00227 2.11331 A30 2.00263 0.00002 0.00000 -0.00284 -0.00384 1.99879 D1 0.02974 0.00004 0.00000 -0.16273 -0.16284 -0.13310 D2 1.81897 0.00017 0.00000 -0.15171 -0.15225 1.66672 D3 -1.77757 0.00051 0.00000 -0.11527 -0.11468 -1.89225 D4 -1.76061 -0.00025 0.00000 -0.14723 -0.14673 -1.90734 D5 0.02862 -0.00013 0.00000 -0.13621 -0.13614 -0.10752 D6 2.71527 0.00022 0.00000 -0.09977 -0.09857 2.61670 D7 1.81278 -0.00034 0.00000 -0.13707 -0.13795 1.67484 D8 -2.68118 -0.00021 0.00000 -0.12606 -0.12736 -2.80853 D9 0.00547 0.00013 0.00000 -0.08961 -0.08979 -0.08432 D10 -0.94376 0.00027 0.00000 0.18099 0.18035 -0.76341 D11 -3.09839 0.00009 0.00000 0.16753 0.16765 -2.93074 D12 1.17503 0.00024 0.00000 0.17964 0.17898 1.35401 D13 1.19142 0.00017 0.00000 0.15628 0.15599 1.34741 D14 -0.96321 -0.00001 0.00000 0.14282 0.14329 -0.81992 D15 -2.97297 0.00014 0.00000 0.15492 0.15461 -2.81836 D16 -3.08109 0.00033 0.00000 0.17225 0.17177 -2.90932 D17 1.04746 0.00015 0.00000 0.15879 0.15908 1.20654 D18 -0.96230 0.00030 0.00000 0.17090 0.17040 -0.79190 D19 0.89062 -0.00019 0.00000 0.11005 0.11007 1.00068 D20 -1.23555 0.00001 0.00000 0.12692 0.12699 -1.10856 D21 3.04245 0.00002 0.00000 0.11758 0.11757 -3.12317 D22 -1.24344 -0.00013 0.00000 0.10656 0.10653 -1.13691 D23 2.91358 0.00007 0.00000 0.12343 0.12345 3.03703 D24 0.90839 0.00008 0.00000 0.11409 0.11403 1.02242 D25 3.02811 -0.00013 0.00000 0.10229 0.10225 3.13035 D26 0.90195 0.00008 0.00000 0.11916 0.11917 1.02111 D27 -1.10325 0.00009 0.00000 0.10982 0.10975 -0.99350 D28 1.89270 0.00075 0.00000 0.04101 0.04149 1.93419 D29 -1.05399 0.00065 0.00000 0.02028 0.02178 -1.03222 D30 -2.73140 -0.00011 0.00000 -0.00057 -0.00107 -2.73248 D31 0.60508 -0.00020 0.00000 -0.02130 -0.02079 0.58429 D32 -0.02011 0.00063 0.00000 0.04443 0.04449 0.02438 D33 -2.96681 0.00054 0.00000 0.02370 0.02478 -2.94203 D34 -0.00800 0.00020 0.00000 0.01575 0.01526 0.00726 D35 2.94303 0.00020 0.00000 0.02900 0.02755 2.97058 D36 -2.95712 0.00013 0.00000 -0.00498 -0.00445 -2.96157 D37 -0.00609 0.00013 0.00000 0.00827 0.00784 0.00175 D38 1.06379 -0.00052 0.00000 -0.06396 -0.06690 0.99689 D39 2.97561 -0.00057 0.00000 -0.06284 -0.06440 2.91121 D40 -0.57176 -0.00023 0.00000 -0.08311 -0.08371 -0.65546 D41 -1.88465 -0.00055 0.00000 -0.07840 -0.08025 -1.96489 D42 0.02717 -0.00059 0.00000 -0.07728 -0.07774 -0.05057 D43 2.76299 -0.00026 0.00000 -0.09755 -0.09705 2.66594 Item Value Threshold Converged? Maximum Force 0.002768 0.000450 NO RMS Force 0.000565 0.000300 NO Maximum Displacement 0.317030 0.001800 NO RMS Displacement 0.083164 0.001200 NO Predicted change in Energy=-1.000377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407934 -0.700967 0.588320 2 6 0 0.968961 -0.632485 0.658958 3 6 0 1.713368 0.806265 -0.725436 4 6 0 1.020683 1.912442 -0.281293 5 1 0 1.560544 2.734047 0.214470 6 6 0 -0.377944 1.925792 -0.258735 7 6 0 -1.128066 0.837538 -0.668812 8 1 0 -0.881829 2.760438 0.253749 9 1 0 -2.202044 0.789848 -0.441320 10 1 0 -0.814788 0.221809 -1.525914 11 1 0 1.310065 0.174402 -1.528499 12 1 0 2.796302 0.730692 -0.566777 13 1 0 1.450239 -0.098335 1.489882 14 1 0 1.588511 -1.390636 0.162215 15 1 0 -1.003367 -0.304285 1.424878 16 1 0 -0.894838 -1.468414 -0.030768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380405 0.000000 3 C 2.915069 2.130889 0.000000 4 C 3.102754 2.713558 1.378660 0.000000 5 H 3.976682 3.446894 2.150145 1.101030 0.000000 6 C 2.760120 3.033330 2.417588 1.398872 2.152890 7 C 2.113284 2.884694 2.842170 2.433662 3.406693 8 H 3.509678 3.886070 3.393029 2.150563 2.442832 9 H 2.549807 3.645395 3.925740 3.416400 4.285678 10 H 2.342442 2.947074 2.715497 2.788597 3.870721 11 H 2.863340 2.356350 1.098551 2.158714 3.106841 12 H 3.694730 2.588407 1.097101 2.151942 2.480096 13 H 2.151462 1.098809 2.407316 2.713817 3.108252 14 H 2.154762 1.097902 2.372738 3.380747 4.125109 15 H 1.100784 2.141127 3.638381 3.452778 4.155742 16 H 1.099691 2.155979 3.529797 3.893863 4.873369 6 7 8 9 10 6 C 0.000000 7 C 1.383886 0.000000 8 H 1.101442 2.146927 0.000000 9 H 2.156628 1.098842 2.471702 0.000000 10 H 2.167979 1.100859 3.101021 1.850268 0.000000 11 H 2.743910 2.668950 3.829934 3.727686 2.125384 12 H 3.405729 3.927148 4.280395 5.000270 3.770792 13 H 3.239908 3.490484 3.890906 4.225823 3.785217 14 H 3.878509 3.610423 4.831394 4.414416 3.350463 15 H 2.863381 2.388063 3.283115 2.473185 3.003250 16 H 3.440899 2.403937 4.238433 2.641418 2.258036 11 12 13 14 15 11 H 0.000000 12 H 1.855604 0.000000 13 H 3.033918 2.594035 0.000000 14 H 2.320644 2.547591 1.857919 0.000000 15 H 3.782003 4.413089 2.463093 3.080959 0.000000 16 H 3.131077 4.329883 3.112697 2.492050 1.867051 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 -1.579691 -0.459529 -0.201641 2 6 0 -1.319782 0.892760 -0.297973 3 6 0 0.594863 1.341717 0.522551 4 6 0 1.366608 0.511420 -0.262127 5 1 0 2.053110 0.943633 -1.006556 6 6 0 1.148553 -0.870225 -0.280863 7 6 0 0.152159 -1.465325 0.472926 8 1 0 1.675229 -1.469560 -1.040195 9 1 0 -0.138647 -2.507241 0.279799 10 1 0 -0.087361 -1.104174 1.484899 11 1 0 0.208212 1.000543 1.492559 12 1 0 0.644801 2.429978 0.392845 13 1 0 -1.020801 1.327113 -1.261990 14 1 0 -1.762059 1.595421 0.420392 15 1 0 -1.582135 -1.066936 -1.119669 16 1 0 -2.166607 -0.853688 0.640672 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3969362 3.8234974 2.4281430 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 142.0959794806 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) = 0.112328499471 A.U. after 14 cycles Convg = 0.7503D-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 0.001127929 0.002382397 0.002979306 2 6 0.001142108 -0.001060204 0.000454188 3 6 -0.000239565 -0.000023791 -0.000721495 4 6 -0.002923685 -0.000139742 -0.000469547 5 1 0.000082180 0.000422736 0.000332735 6 6 -0.002548353 -0.002053336 0.001014250 7 6 0.002206616 0.002182927 -0.001767213 8 1 0.000052042 0.000321038 0.000945658 9 1 -0.000288867 0.001178212 -0.000541277 10 1 0.000660998 0.000098878 -0.000253479 11 1 0.000315277 -0.000957398 -0.001744364 12 1 0.000879911 -0.000090377 -0.000211554 13 1 0.000267091 -0.000994391 0.001301346 14 1 0.000890566 -0.000826325 -0.000975523 15 1 -0.001534472 0.000031324 -0.001406524 16 1 -0.000089777 -0.000471949 0.001063492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979306 RMS 0.001221820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003656006 RMS 0.000916792 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10103 0.00127 0.00664 0.00909 0.01432 Eigenvalues --- 0.01669 0.01790 0.01915 0.02662 0.02744 Eigenvalues --- 0.03334 0.03504 0.03718 0.03906 0.04067 Eigenvalues --- 0.04641 0.05529 0.05832 0.05935 0.06874 Eigenvalues --- 0.07321 0.08492 0.08803 0.10674 0.11487 Eigenvalues --- 0.11743 0.11800 0.14435 0.34422 0.35351 Eigenvalues --- 0.39077 0.39158 0.39182 0.39457 0.41659 Eigenvalues --- 0.42151 0.42325 0.42701 0.45088 0.77133 Eigenvalues --- 0.78852 0.85672 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D43 D6 1 0.62163 0.61553 -0.15740 0.13844 0.13838 D30 D40 D31 R12 R1 1 -0.13831 0.11882 -0.11704 0.11115 -0.10385 RFO step: Lambda0=2.413513832D-05 Lambda=-1.12210658D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03718144 RMS(Int)= 0.00075240 Iteration 2 RMS(Cart)= 0.00096260 RMS(Int)= 0.00029613 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00029613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60859 0.00117 0.00000 0.00439 0.00445 2.61303 R2 3.99353 0.00176 0.00000 0.02455 0.02432 4.01784 R3 2.08018 -0.00023 0.00000 -0.00236 -0.00236 2.07782 R4 2.07811 -0.00023 0.00000 0.00081 0.00081 2.07892 R5 4.02680 0.00102 0.00000 -0.03116 -0.03087 3.99593 R6 2.07645 0.00062 0.00000 0.00178 0.00178 2.07823 R7 2.07473 0.00151 0.00000 0.00431 0.00431 2.07904 R8 2.60529 0.00218 0.00000 0.00511 0.00505 2.61034 R9 2.07596 0.00171 0.00000 0.00419 0.00419 2.08015 R10 2.07322 0.00084 0.00000 0.00313 0.00313 2.07635 R11 2.08064 0.00051 0.00000 0.00169 0.00169 2.08234 R12 2.64349 -0.00092 0.00000 -0.00245 -0.00252 2.64097 R13 2.61517 -0.00366 0.00000 -0.00405 -0.00405 2.61111 R14 2.08142 0.00066 0.00000 0.00085 0.00085 2.08227 R15 2.07651 0.00012 0.00000 0.00024 0.00024 2.07675 R16 2.08032 0.00033 0.00000 -0.00052 -0.00052 2.07980 A1 1.91157 0.00121 0.00000 0.01489 0.01358 1.92515 A2 2.07462 0.00170 0.00000 0.02359 0.02378 2.09840 A3 2.10026 -0.00103 0.00000 -0.00635 -0.00632 2.09394 A4 1.57620 -0.00149 0.00000 -0.00561 -0.00548 1.57072 A5 1.59309 0.00013 0.00000 -0.01585 -0.01525 1.57785 A6 2.02620 -0.00069 0.00000 -0.01601 -0.01613 2.01007 A7 1.92698 -0.00215 0.00000 -0.01598 -0.01667 1.91031 A8 2.09405 -0.00027 0.00000 -0.00291 -0.00279 2.09126 A9 2.10071 0.00042 0.00000 -0.00724 -0.00720 2.09350 A10 1.58086 0.00164 0.00000 0.02302 0.02339 1.60424 A11 1.54596 0.00061 0.00000 0.02052 0.02072 1.56668 A12 2.01602 -0.00015 0.00000 -0.00017 -0.00064 2.01538 A13 1.72837 -0.00111 0.00000 0.00227 0.00183 1.73020 A14 1.52911 0.00159 0.00000 0.02306 0.02301 1.55212 A15 1.77661 -0.00030 0.00000 -0.00240 -0.00211 1.77451 A16 2.10894 0.00007 0.00000 0.00658 0.00647 2.11541 A17 2.09975 0.00039 0.00000 -0.00419 -0.00419 2.09555 A18 2.01360 -0.00051 0.00000 -0.01050 -0.01058 2.00303 A19 2.09143 -0.00050 0.00000 -0.00331 -0.00325 2.08819 A20 2.11203 0.00120 0.00000 0.00337 0.00315 2.11519 A21 2.06673 -0.00063 0.00000 -0.00046 -0.00037 2.06637 A22 2.12900 -0.00100 0.00000 -0.01447 -0.01461 2.11439 A23 2.06250 0.00024 0.00000 0.00363 0.00361 2.06611 A24 2.07807 0.00085 0.00000 0.01166 0.01177 2.08985 A25 1.78392 -0.00078 0.00000 -0.04333 -0.04415 1.73977 A26 1.75006 0.00064 0.00000 0.02249 0.02302 1.77308 A27 1.52977 0.00084 0.00000 0.01900 0.01882 1.54860 A28 2.09735 -0.00075 0.00000 -0.00561 -0.00550 2.09185 A29 2.11331 0.00023 0.00000 0.00281 0.00316 2.11647 A30 1.99879 0.00031 0.00000 0.00534 0.00496 2.00376 D1 -0.13310 -0.00035 0.00000 0.06873 0.06869 -0.06441 D2 1.66672 0.00013 0.00000 0.08548 0.08545 1.75217 D3 -1.89225 0.00012 0.00000 0.05712 0.05726 -1.83500 D4 -1.90734 -0.00008 0.00000 0.05497 0.05493 -1.85241 D5 -0.10752 0.00040 0.00000 0.07173 0.07169 -0.03583 D6 2.61670 0.00038 0.00000 0.04337 0.04350 2.66020 D7 1.67484 0.00014 0.00000 0.05572 0.05547 1.73030 D8 -2.80853 0.00061 0.00000 0.07247 0.07223 -2.73630 D9 -0.08432 0.00060 0.00000 0.04411 0.04404 -0.04028 D10 -0.76341 -0.00147 0.00000 -0.08564 -0.08593 -0.84934 D11 -2.93074 -0.00062 0.00000 -0.07234 -0.07234 -3.00308 D12 1.35401 -0.00111 0.00000 -0.08204 -0.08238 1.27162 D13 1.34741 0.00001 0.00000 -0.05916 -0.05933 1.28808 D14 -0.81992 0.00086 0.00000 -0.04586 -0.04574 -0.86566 D15 -2.81836 0.00038 0.00000 -0.05556 -0.05578 -2.87414 D16 -2.90932 -0.00072 0.00000 -0.07560 -0.07571 -2.98503 D17 1.20654 0.00013 0.00000 -0.06230 -0.06212 1.14442 D18 -0.79190 -0.00036 0.00000 -0.07200 -0.07216 -0.86406 D19 1.00068 -0.00025 0.00000 -0.04192 -0.04181 0.95888 D20 -1.10856 -0.00052 0.00000 -0.05239 -0.05236 -1.16091 D21 -3.12317 -0.00032 0.00000 -0.04640 -0.04635 3.11366 D22 -1.13691 -0.00016 0.00000 -0.04505 -0.04485 -1.18176 D23 3.03703 -0.00043 0.00000 -0.05552 -0.05540 2.98163 D24 1.02242 -0.00023 0.00000 -0.04953 -0.04940 0.97303 D25 3.13035 0.00003 0.00000 -0.04435 -0.04443 3.08592 D26 1.02111 -0.00025 0.00000 -0.05481 -0.05499 0.96613 D27 -0.99350 -0.00005 0.00000 -0.04882 -0.04898 -1.04248 D28 1.93419 -0.00116 0.00000 -0.02051 -0.02047 1.91373 D29 -1.03222 -0.00152 0.00000 -0.01774 -0.01739 -1.04961 D30 -2.73248 0.00005 0.00000 0.00929 0.00915 -2.72333 D31 0.58429 -0.00031 0.00000 0.01206 0.01222 0.59652 D32 0.02438 -0.00020 0.00000 -0.01755 -0.01757 0.00681 D33 -2.94203 -0.00056 0.00000 -0.01479 -0.01450 -2.95653 D34 0.00726 -0.00060 0.00000 -0.01944 -0.01967 -0.01241 D35 2.97058 0.00007 0.00000 -0.01282 -0.01334 2.95724 D36 -2.96157 -0.00097 0.00000 -0.01643 -0.01634 -2.97791 D37 0.00175 -0.00030 0.00000 -0.00981 -0.01001 -0.00826 D38 0.99689 0.00120 0.00000 0.03898 0.03799 1.03488 D39 2.91121 0.00112 0.00000 0.03423 0.03385 2.94506 D40 -0.65546 0.00062 0.00000 0.04245 0.04223 -0.61323 D41 -1.96489 0.00058 0.00000 0.03312 0.03243 -1.93247 D42 -0.05057 0.00051 0.00000 0.02838 0.02829 -0.02229 D43 2.66594 0.00000 0.00000 0.03659 0.03667 2.70261 Item Value Threshold Converged? Maximum Force 0.003656 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.142111 0.001800 NO RMS Displacement 0.037388 0.001200 NO Predicted change in Energy=-6.157148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393504 -0.666111 0.615197 2 6 0 0.988494 -0.638489 0.651759 3 6 0 1.700627 0.802677 -0.722011 4 6 0 1.000546 1.903388 -0.267693 5 1 0 1.538088 2.718332 0.243337 6 6 0 -0.396838 1.916038 -0.251006 7 6 0 -1.126767 0.833039 -0.702146 8 1 0 -0.906880 2.736252 0.279343 9 1 0 -2.208039 0.784553 -0.511806 10 1 0 -0.779355 0.223305 -1.549976 11 1 0 1.314178 0.180304 -1.543595 12 1 0 2.786666 0.739019 -0.567959 13 1 0 1.503688 -0.147697 1.490300 14 1 0 1.567361 -1.415142 0.130108 15 1 0 -0.977878 -0.229084 1.437685 16 1 0 -0.912525 -1.442232 0.033379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382758 0.000000 3 C 2.886321 2.114553 0.000000 4 C 3.053718 2.703086 1.381334 0.000000 5 H 3.914561 3.425947 2.151291 1.101925 0.000000 6 C 2.723566 3.042982 2.420905 1.397541 2.152206 7 C 2.126151 2.910805 2.827627 2.420714 3.398488 8 H 3.457228 3.888446 3.397133 2.152019 2.445299 9 H 2.582072 3.687378 3.914357 3.406817 4.282898 10 H 2.372323 2.952222 2.677967 2.763145 3.848593 11 H 2.879754 2.365602 1.100769 2.166866 3.112049 12 H 3.672565 2.572676 1.098756 2.153169 2.476859 13 H 2.152649 1.099751 2.415847 2.747843 3.125736 14 H 2.154380 1.100181 2.379619 3.390010 4.135129 15 H 1.099533 2.156830 3.592103 3.371930 4.055097 16 H 1.100117 2.154593 3.526867 3.865702 4.833206 6 7 8 9 10 6 C 0.000000 7 C 1.381742 0.000000 8 H 1.101891 2.152647 0.000000 9 H 2.151447 1.098967 2.475492 0.000000 10 H 2.167714 1.100585 3.110879 1.853088 0.000000 11 H 2.758829 2.663140 3.845656 3.719640 2.093984 12 H 3.408890 3.916862 4.283590 4.995229 3.734545 13 H 3.301992 3.562016 3.948977 4.319079 3.820106 14 H 3.885883 3.606286 4.835102 4.416374 3.318775 15 H 2.791206 2.393565 3.184339 2.518188 3.028232 16 H 3.409514 2.400783 4.185721 2.633278 2.301904 11 12 13 14 15 11 H 0.000000 12 H 1.852633 0.000000 13 H 3.057453 2.582388 0.000000 14 H 2.326120 2.571850 1.860267 0.000000 15 H 3.782744 4.373971 2.483458 3.097537 0.000000 16 H 3.174535 4.336297 3.104275 2.481919 1.856900 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 -1.442438 -0.732392 -0.229333 2 6 0 -1.470583 0.649329 -0.274895 3 6 0 0.330295 1.417100 0.524292 4 6 0 1.230885 0.742820 -0.277187 5 1 0 1.806332 1.296980 -1.036138 6 6 0 1.279191 -0.653767 -0.295394 7 6 0 0.437252 -1.408389 0.498893 8 1 0 1.884572 -1.146790 -1.072958 9 1 0 0.359412 -2.492707 0.337876 10 1 0 0.142736 -1.068408 1.503363 11 1 0 0.037072 1.022901 1.509339 12 1 0 0.185260 2.499101 0.399780 13 1 0 -1.310660 1.168351 -1.231187 14 1 0 -2.040069 1.212260 0.479553 15 1 0 -1.294433 -1.313753 -1.150792 16 1 0 -1.957840 -1.266143 0.582904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3796107 3.8538631 2.4530482 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 142.1924275480 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) = 0.111727830867 A.U. after 15 cycles Convg = 0.3509D-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 -0.000363821 -0.000007238 0.000201305 2 6 -0.000836428 -0.000187606 -0.000020602 3 6 0.000330136 -0.000252958 -0.000113144 4 6 0.000032154 0.000806087 0.000247553 5 1 -0.000024874 -0.000062208 0.000056801 6 6 -0.000074759 -0.000350933 -0.000318152 7 6 -0.000236254 0.000576576 0.000025209 8 1 -0.000024085 -0.000189170 0.000116900 9 1 0.000006858 -0.000202052 -0.000145748 10 1 0.000139324 -0.000223179 0.000250862 11 1 0.000147531 0.000001211 -0.000224714 12 1 0.000089379 0.000067642 0.000044432 13 1 0.000289745 -0.000202963 -0.000212266 14 1 0.000229770 0.000088015 -0.000047858 15 1 0.000240219 0.000302746 0.000021510 16 1 0.000055106 -0.000163969 0.000117912 ------------------------------------------------------------------- Cartesian Forces: Max 0.000836428 RMS 0.000257811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000541374 RMS 0.000148839 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10104 0.00033 0.00666 0.00904 0.01489 Eigenvalues --- 0.01679 0.01785 0.01941 0.02661 0.02805 Eigenvalues --- 0.03333 0.03515 0.03723 0.03948 0.04135 Eigenvalues --- 0.04639 0.05531 0.05860 0.05937 0.06880 Eigenvalues --- 0.07319 0.08481 0.08805 0.10713 0.11489 Eigenvalues --- 0.11765 0.11808 0.14435 0.34432 0.35347 Eigenvalues --- 0.39077 0.39158 0.39182 0.39457 0.41656 Eigenvalues --- 0.42151 0.42324 0.42702 0.45083 0.76993 Eigenvalues --- 0.78826 0.85651 Eigenvectors required to have negative eigenvalues: R2 R5 D8 D43 D6 1 -0.61886 -0.61845 0.15669 -0.13934 -0.13888 D30 D40 D31 R12 R1 1 0.13857 -0.12013 0.11746 -0.11119 0.10390 RFO step: Lambda0=4.127041140D-07 Lambda=-4.69626041D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08618518 RMS(Int)= 0.00392323 Iteration 2 RMS(Cart)= 0.00485096 RMS(Int)= 0.00123839 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00123838 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61303 -0.00002 0.00000 0.00260 0.00145 2.61449 R2 4.01784 -0.00004 0.00000 -0.05109 -0.05151 3.96634 R3 2.07782 0.00001 0.00000 0.00102 0.00102 2.07884 R4 2.07892 0.00003 0.00000 0.00033 0.00033 2.07925 R5 3.99593 0.00027 0.00000 0.05244 0.05210 4.04803 R6 2.07823 -0.00012 0.00000 -0.00165 -0.00165 2.07658 R7 2.07904 0.00008 0.00000 -0.00139 -0.00139 2.07765 R8 2.61034 0.00054 0.00000 0.00346 0.00438 2.61472 R9 2.08015 0.00012 0.00000 -0.00044 -0.00044 2.07971 R10 2.07635 0.00009 0.00000 0.00005 0.00005 2.07640 R11 2.08234 -0.00003 0.00000 -0.00100 -0.00100 2.08134 R12 2.64097 0.00027 0.00000 0.00073 0.00184 2.64281 R13 2.61111 -0.00012 0.00000 0.00083 0.00108 2.61219 R14 2.08227 -0.00007 0.00000 0.00027 0.00027 2.08254 R15 2.07675 -0.00002 0.00000 -0.00027 -0.00027 2.07647 R16 2.07980 -0.00003 0.00000 0.00096 0.00096 2.08076 A1 1.92515 -0.00013 0.00000 -0.02739 -0.03332 1.89183 A2 2.09840 -0.00007 0.00000 -0.01548 -0.01539 2.08300 A3 2.09394 -0.00006 0.00000 -0.00271 -0.00173 2.09221 A4 1.57072 0.00007 0.00000 0.03531 0.03785 1.60857 A5 1.57785 0.00011 0.00000 0.00487 0.00687 1.58471 A6 2.01007 0.00012 0.00000 0.01504 0.01448 2.02455 A7 1.91031 0.00034 0.00000 0.04209 0.03593 1.94624 A8 2.09126 0.00008 0.00000 0.01447 0.01526 2.10652 A9 2.09350 0.00013 0.00000 0.01267 0.01246 2.10597 A10 1.60424 -0.00031 0.00000 -0.08258 -0.08014 1.52410 A11 1.56668 -0.00013 0.00000 0.01469 0.01653 1.58321 A12 2.01538 -0.00019 0.00000 -0.01900 -0.01939 1.99600 A13 1.73020 -0.00025 0.00000 -0.00425 -0.00661 1.72359 A14 1.55212 0.00017 0.00000 0.00055 0.00098 1.55310 A15 1.77451 0.00014 0.00000 0.00955 0.01086 1.78537 A16 2.11541 -0.00002 0.00000 -0.00168 -0.00187 2.11354 A17 2.09555 0.00005 0.00000 -0.00275 -0.00215 2.09340 A18 2.00303 -0.00005 0.00000 0.00235 0.00219 2.00521 A19 2.08819 0.00015 0.00000 0.00274 0.00317 2.09136 A20 2.11519 -0.00025 0.00000 -0.00174 -0.00264 2.11254 A21 2.06637 0.00010 0.00000 -0.00145 -0.00107 2.06530 A22 2.11439 0.00040 0.00000 0.01286 0.01110 2.12549 A23 2.06611 -0.00009 0.00000 -0.00403 -0.00338 2.06274 A24 2.08985 -0.00032 0.00000 -0.01240 -0.01161 2.07823 A25 1.73977 -0.00009 0.00000 -0.00999 -0.01213 1.72763 A26 1.77308 -0.00004 0.00000 -0.00181 -0.00054 1.77254 A27 1.54860 -0.00014 0.00000 0.00056 0.00094 1.54953 A28 2.09185 0.00009 0.00000 0.00719 0.00813 2.09997 A29 2.11647 0.00008 0.00000 0.00449 0.00384 2.12031 A30 2.00376 -0.00006 0.00000 -0.00725 -0.00739 1.99637 D1 -0.06441 0.00015 0.00000 0.17774 0.17830 0.11389 D2 1.75217 0.00003 0.00000 0.10968 0.10906 1.86122 D3 -1.83500 0.00004 0.00000 0.12559 0.12624 -1.70875 D4 -1.85241 0.00019 0.00000 0.15955 0.16071 -1.69169 D5 -0.03583 0.00006 0.00000 0.09150 0.09147 0.05564 D6 2.66020 0.00007 0.00000 0.10741 0.10866 2.76885 D7 1.73030 0.00018 0.00000 0.16399 0.16384 1.89415 D8 -2.73630 0.00005 0.00000 0.09594 0.09460 -2.64170 D9 -0.04028 0.00006 0.00000 0.11185 0.11178 0.07151 D10 -0.84934 -0.00006 0.00000 -0.14792 -0.14647 -0.99582 D11 -3.00308 -0.00011 0.00000 -0.15146 -0.15072 3.12939 D12 1.27162 -0.00002 0.00000 -0.14403 -0.14332 1.12830 D13 1.28808 -0.00014 0.00000 -0.15579 -0.15518 1.13291 D14 -0.86566 -0.00019 0.00000 -0.15933 -0.15942 -1.02508 D15 -2.87414 -0.00010 0.00000 -0.15190 -0.15202 -3.02616 D16 -2.98503 -0.00002 0.00000 -0.14047 -0.13972 -3.12475 D17 1.14442 -0.00007 0.00000 -0.14401 -0.14396 1.00046 D18 -0.86406 0.00003 0.00000 -0.13658 -0.13657 -1.00063 D19 0.95888 -0.00012 0.00000 -0.15021 -0.15115 0.80773 D20 -1.16091 -0.00011 0.00000 -0.14827 -0.14893 -1.30984 D21 3.11366 -0.00011 0.00000 -0.15152 -0.15226 2.96141 D22 -1.18176 -0.00016 0.00000 -0.14082 -0.14092 -1.32268 D23 2.98163 -0.00015 0.00000 -0.13888 -0.13870 2.84294 D24 0.97303 -0.00015 0.00000 -0.14213 -0.14203 0.83100 D25 3.08592 0.00003 0.00000 -0.12139 -0.12131 2.96461 D26 0.96613 0.00004 0.00000 -0.11945 -0.11909 0.84704 D27 -1.04248 0.00004 0.00000 -0.12270 -0.12242 -1.16489 D28 1.91373 0.00003 0.00000 0.01706 0.01754 1.93127 D29 -1.04961 0.00007 0.00000 0.02014 0.02115 -1.02846 D30 -2.72333 0.00008 0.00000 0.01473 0.01424 -2.70909 D31 0.59652 0.00011 0.00000 0.01781 0.01785 0.61437 D32 0.00681 0.00001 0.00000 0.00933 0.00958 0.01639 D33 -2.95653 0.00005 0.00000 0.01241 0.01319 -2.94333 D34 -0.01241 0.00018 0.00000 0.05012 0.05000 0.03759 D35 2.95724 0.00006 0.00000 0.02513 0.02455 2.98180 D36 -2.97791 0.00021 0.00000 0.05274 0.05313 -2.92478 D37 -0.00826 0.00008 0.00000 0.02775 0.02768 0.01942 D38 1.03488 0.00000 0.00000 0.02281 0.02178 1.05666 D39 2.94506 -0.00007 0.00000 0.01668 0.01604 2.96110 D40 -0.61323 0.00021 0.00000 0.02738 0.02743 -0.58581 D41 -1.93247 0.00011 0.00000 0.04728 0.04662 -1.88585 D42 -0.02229 0.00003 0.00000 0.04115 0.04088 0.01860 D43 2.70261 0.00032 0.00000 0.05185 0.05227 2.75488 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.287794 0.001800 NO RMS Displacement 0.086030 0.001200 NO Predicted change in Energy=-3.600476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.422934 -0.623864 0.665570 2 6 0 0.957746 -0.675065 0.593121 3 6 0 1.732906 0.841429 -0.706138 4 6 0 0.993312 1.914711 -0.241860 5 1 0 1.492133 2.724222 0.313966 6 6 0 -0.404714 1.894386 -0.272821 7 6 0 -1.106997 0.792587 -0.724065 8 1 0 -0.948625 2.700752 0.245268 9 1 0 -2.195000 0.732198 -0.582593 10 1 0 -0.717461 0.153615 -1.531763 11 1 0 1.393812 0.248149 -1.568815 12 1 0 2.812182 0.791592 -0.506130 13 1 0 1.577760 -0.238262 1.388304 14 1 0 1.459731 -1.455800 0.003846 15 1 0 -0.899572 -0.093687 1.503357 16 1 0 -1.026419 -1.408813 0.185673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383528 0.000000 3 C 2.945558 2.142125 0.000000 4 C 3.045250 2.721287 1.383651 0.000000 5 H 3.873085 3.452340 2.154877 1.101396 0.000000 6 C 2.687470 3.034507 2.421963 1.398516 2.151969 7 C 2.098895 2.855197 2.840380 2.429606 3.400618 8 H 3.392061 3.892479 3.398951 2.150877 2.441837 9 H 2.556762 3.647260 3.931367 3.417568 4.285665 10 H 2.349360 2.829869 2.675639 2.773455 3.859669 11 H 3.008895 2.390909 1.100535 2.167635 3.112149 12 H 3.720534 2.607368 1.098782 2.153955 2.479948 13 H 2.161900 1.098877 2.361459 2.763025 3.152435 14 H 2.162042 1.099446 2.419910 3.411491 4.191636 15 H 1.100072 2.148526 3.561777 3.265342 3.882720 16 H 1.100291 2.154371 3.670530 3.912533 4.841647 6 7 8 9 10 6 C 0.000000 7 C 1.382311 0.000000 8 H 1.102035 2.146109 0.000000 9 H 2.156795 1.098823 2.472652 0.000000 10 H 2.170952 1.101091 3.114352 1.849001 0.000000 11 H 2.761231 2.695193 3.846189 3.753200 2.113713 12 H 3.408666 3.925234 4.284058 5.008118 3.730592 13 H 3.352271 3.568287 4.040662 4.365770 3.734755 14 H 3.844015 3.489011 4.809926 4.299804 3.112632 15 H 2.711480 2.406224 3.064976 2.590639 3.050619 16 H 3.392323 2.383333 4.110733 2.557292 2.342268 11 12 13 14 15 11 H 0.000000 12 H 1.853754 0.000000 13 H 3.002497 2.484608 0.000000 14 H 2.319709 2.672073 1.847446 0.000000 15 H 3.848988 4.312641 2.484213 3.109695 0.000000 16 H 3.417787 4.478307 3.098106 2.493234 1.865996 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 -1.564199 -0.376707 -0.292396 2 6 0 -1.278560 0.974747 -0.214086 3 6 0 0.715469 1.316621 0.489952 4 6 0 1.379981 0.401202 -0.306869 5 1 0 2.049122 0.755272 -1.106842 6 6 0 1.059196 -0.959337 -0.263553 7 6 0 0.042004 -1.442343 0.538202 8 1 0 1.504946 -1.623627 -1.021516 9 1 0 -0.303397 -2.479972 0.431268 10 1 0 -0.188783 -0.984561 1.512663 11 1 0 0.381963 1.050621 1.504445 12 1 0 0.844659 2.393348 0.313059 13 1 0 -1.003318 1.542933 -1.113495 14 1 0 -1.686582 1.587685 0.602373 15 1 0 -1.462572 -0.894190 -1.257820 16 1 0 -2.259395 -0.832608 0.428366 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3631923 3.8674396 2.4563858 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 142.2034347883 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) = 0.112140842752 A.U. after 15 cycles Convg = 0.2386D-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 0.004415234 0.000180031 0.000047431 2 6 0.001508259 -0.000580807 0.000978297 3 6 -0.002548292 0.003611006 -0.000153885 4 6 -0.000065255 -0.004134499 -0.002009620 5 1 0.000186161 0.000136611 -0.000189518 6 6 -0.000806589 0.000573028 0.001283075 7 6 0.001255712 -0.000252177 -0.000986230 8 1 0.000094458 0.000656400 -0.000381971 9 1 -0.000122480 0.000781887 0.000274247 10 1 0.000097605 0.000902215 -0.000909156 11 1 -0.000248974 -0.000685398 0.000942198 12 1 -0.000295081 -0.000491695 0.000178622 13 1 -0.000954313 0.000264176 0.001627281 14 1 -0.001169025 -0.000487959 -0.000689172 15 1 -0.000885817 -0.001219882 0.000083548 16 1 -0.000461604 0.000747062 -0.000095147 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415234 RMS 0.001311847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003341238 RMS 0.000833631 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10136 0.00142 0.00667 0.00906 0.01518 Eigenvalues --- 0.01663 0.01730 0.01955 0.02659 0.02903 Eigenvalues --- 0.03409 0.03482 0.03722 0.03992 0.04336 Eigenvalues --- 0.04730 0.05538 0.05845 0.05999 0.06926 Eigenvalues --- 0.07314 0.08456 0.08795 0.10714 0.11493 Eigenvalues --- 0.11792 0.11839 0.14472 0.34430 0.35347 Eigenvalues --- 0.39077 0.39157 0.39182 0.39458 0.41661 Eigenvalues --- 0.42152 0.42325 0.42708 0.45065 0.76976 Eigenvalues --- 0.78841 0.85720 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D6 D43 1 0.61770 0.61752 -0.16167 0.14332 0.13859 D30 D40 D31 R12 R1 1 -0.13561 0.11895 -0.11622 0.11150 -0.10469 RFO step: Lambda0=1.398015420D-05 Lambda=-8.87283620D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03777394 RMS(Int)= 0.00073448 Iteration 2 RMS(Cart)= 0.00088133 RMS(Int)= 0.00022369 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00022369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61449 -0.00211 0.00000 0.00027 0.00006 2.61455 R2 3.96634 0.00178 0.00000 0.03904 0.03893 4.00527 R3 2.07884 -0.00014 0.00000 -0.00067 -0.00067 2.07817 R4 2.07925 -0.00024 0.00000 -0.00050 -0.00050 2.07875 R5 4.04803 0.00000 0.00000 -0.04046 -0.04049 4.00754 R6 2.07658 0.00074 0.00000 0.00167 0.00167 2.07824 R7 2.07765 0.00018 0.00000 0.00114 0.00114 2.07879 R8 2.61472 -0.00334 0.00000 -0.00360 -0.00337 2.61135 R9 2.07971 -0.00029 0.00000 0.00000 0.00000 2.07971 R10 2.07640 -0.00024 0.00000 0.00009 0.00009 2.07649 R11 2.08134 0.00009 0.00000 0.00084 0.00084 2.08218 R12 2.64281 -0.00153 0.00000 -0.00298 -0.00278 2.64004 R13 2.61219 -0.00125 0.00000 -0.00055 -0.00057 2.61162 R14 2.08254 0.00025 0.00000 -0.00073 -0.00073 2.08182 R15 2.07647 0.00011 0.00000 0.00005 0.00005 2.07653 R16 2.08076 0.00018 0.00000 -0.00024 -0.00024 2.08052 A1 1.89183 0.00093 0.00000 0.02723 0.02626 1.91809 A2 2.08300 0.00047 0.00000 0.01153 0.01153 2.09453 A3 2.09221 0.00005 0.00000 0.00425 0.00459 2.09680 A4 1.60857 -0.00025 0.00000 -0.01946 -0.01914 1.58943 A5 1.58471 -0.00071 0.00000 -0.01715 -0.01698 1.56773 A6 2.02455 -0.00057 0.00000 -0.01356 -0.01386 2.01069 A7 1.94624 -0.00212 0.00000 -0.02839 -0.02936 1.91688 A8 2.10652 -0.00058 0.00000 -0.01391 -0.01358 2.09294 A9 2.10597 -0.00045 0.00000 -0.01347 -0.01359 2.09238 A10 1.52410 0.00207 0.00000 0.05134 0.05162 1.57573 A11 1.58321 0.00066 0.00000 0.00352 0.00357 1.58678 A12 1.99600 0.00095 0.00000 0.01990 0.01944 2.01544 A13 1.72359 0.00160 0.00000 0.01932 0.01900 1.74258 A14 1.55310 -0.00101 0.00000 -0.00866 -0.00861 1.54449 A15 1.78537 -0.00116 0.00000 -0.01578 -0.01568 1.76969 A16 2.11354 0.00025 0.00000 0.00475 0.00474 2.11828 A17 2.09340 -0.00013 0.00000 0.00043 0.00060 2.09400 A18 2.00521 0.00008 0.00000 -0.00363 -0.00377 2.00145 A19 2.09136 -0.00078 0.00000 -0.00472 -0.00466 2.08670 A20 2.11254 0.00106 0.00000 0.00379 0.00364 2.11618 A21 2.06530 -0.00026 0.00000 0.00137 0.00144 2.06674 A22 2.12549 -0.00204 0.00000 -0.01301 -0.01348 2.11201 A23 2.06274 0.00060 0.00000 0.00459 0.00472 2.06745 A24 2.07823 0.00152 0.00000 0.01205 0.01220 2.09044 A25 1.72763 0.00060 0.00000 0.00025 -0.00005 1.72758 A26 1.77254 0.00022 0.00000 0.00432 0.00446 1.77700 A27 1.54953 0.00030 0.00000 0.00534 0.00543 1.55496 A28 2.09997 -0.00056 0.00000 -0.00459 -0.00437 2.09561 A29 2.12031 -0.00026 0.00000 -0.00486 -0.00505 2.11525 A30 1.99637 0.00039 0.00000 0.00582 0.00576 2.00213 D1 0.11389 -0.00061 0.00000 -0.06728 -0.06695 0.04694 D2 1.86122 0.00030 0.00000 -0.02831 -0.02829 1.83293 D3 -1.70875 0.00031 0.00000 -0.04401 -0.04391 -1.75266 D4 -1.69169 -0.00113 0.00000 -0.06650 -0.06622 -1.75792 D5 0.05564 -0.00022 0.00000 -0.02754 -0.02757 0.02807 D6 2.76885 -0.00021 0.00000 -0.04324 -0.04319 2.72566 D7 1.89415 -0.00085 0.00000 -0.06871 -0.06854 1.82561 D8 -2.64170 0.00006 0.00000 -0.02974 -0.02988 -2.67159 D9 0.07151 0.00006 0.00000 -0.04544 -0.04550 0.02601 D10 -0.99582 -0.00029 0.00000 0.04912 0.04948 -0.94633 D11 3.12939 0.00003 0.00000 0.05254 0.05272 -3.10107 D12 1.12830 -0.00046 0.00000 0.04513 0.04529 1.17360 D13 1.13291 0.00034 0.00000 0.06039 0.06046 1.19337 D14 -1.02508 0.00066 0.00000 0.06381 0.06370 -0.96137 D15 -3.02616 0.00018 0.00000 0.05640 0.05627 -2.96989 D16 -3.12475 -0.00027 0.00000 0.04532 0.04564 -3.07911 D17 1.00046 0.00005 0.00000 0.04873 0.04888 1.04934 D18 -1.00063 -0.00044 0.00000 0.04133 0.04145 -0.95918 D19 0.80773 0.00033 0.00000 0.05712 0.05689 0.86462 D20 -1.30984 0.00014 0.00000 0.05235 0.05220 -1.25764 D21 2.96141 0.00039 0.00000 0.05941 0.05912 3.02053 D22 -1.32268 0.00047 0.00000 0.05537 0.05560 -1.26708 D23 2.84294 0.00027 0.00000 0.05061 0.05091 2.89384 D24 0.83100 0.00053 0.00000 0.05766 0.05783 0.88883 D25 2.96461 -0.00043 0.00000 0.03600 0.03589 3.00051 D26 0.84704 -0.00063 0.00000 0.03124 0.03120 0.87825 D27 -1.16489 -0.00038 0.00000 0.03829 0.03813 -1.12677 D28 1.93127 -0.00036 0.00000 -0.00671 -0.00673 1.92454 D29 -1.02846 -0.00046 0.00000 -0.00965 -0.00962 -1.03809 D30 -2.70909 -0.00052 0.00000 -0.00413 -0.00418 -2.71327 D31 0.61437 -0.00063 0.00000 -0.00707 -0.00708 0.60729 D32 0.01639 0.00003 0.00000 -0.00064 -0.00064 0.01576 D33 -2.94333 -0.00007 0.00000 -0.00358 -0.00353 -2.94687 D34 0.03759 -0.00095 0.00000 -0.03515 -0.03518 0.00241 D35 2.98180 -0.00036 0.00000 -0.01256 -0.01264 2.96916 D36 -2.92478 -0.00099 0.00000 -0.03741 -0.03742 -2.96220 D37 0.01942 -0.00041 0.00000 -0.01483 -0.01488 0.00454 D38 1.05666 -0.00003 0.00000 -0.00760 -0.00766 1.04899 D39 2.96110 0.00043 0.00000 -0.00387 -0.00389 2.95721 D40 -0.58581 -0.00071 0.00000 -0.01313 -0.01306 -0.59886 D41 -1.88585 -0.00052 0.00000 -0.02953 -0.02963 -1.91547 D42 0.01860 -0.00006 0.00000 -0.02580 -0.02585 -0.00726 D43 2.75488 -0.00120 0.00000 -0.03506 -0.03502 2.71986 Item Value Threshold Converged? Maximum Force 0.003341 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.124120 0.001800 NO RMS Displacement 0.037809 0.001200 NO Predicted change in Energy=-4.737341D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397698 -0.639275 0.645404 2 6 0 0.985338 -0.666577 0.618797 3 6 0 1.708894 0.822822 -0.706167 4 6 0 0.987780 1.911535 -0.254225 5 1 0 1.507930 2.726750 0.273904 6 6 0 -0.409246 1.909110 -0.261554 7 6 0 -1.116931 0.813952 -0.719550 8 1 0 -0.938313 2.724427 0.257077 9 1 0 -2.202566 0.754178 -0.560496 10 1 0 -0.738569 0.196721 -1.549003 11 1 0 1.351826 0.207860 -1.546111 12 1 0 2.791235 0.767530 -0.524763 13 1 0 1.558739 -0.219060 1.443666 14 1 0 1.507237 -1.450673 0.050538 15 1 0 -0.922178 -0.147269 1.477408 16 1 0 -0.975615 -1.413880 0.119991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383561 0.000000 3 C 2.898655 2.120700 0.000000 4 C 3.038998 2.721917 1.381866 0.000000 5 H 3.885814 3.450611 2.150783 1.101840 0.000000 6 C 2.704990 3.058438 2.421615 1.397047 2.151932 7 C 2.119496 2.898736 2.825870 2.418889 3.396416 8 H 3.428928 3.915377 3.398771 2.152221 2.446301 9 H 2.579429 3.684020 3.914773 3.407578 4.284278 10 H 2.372868 2.901120 2.663165 2.756323 3.843279 11 H 2.929371 2.363426 1.100537 2.168873 3.111532 12 H 3.676641 2.574035 1.098830 2.152763 2.474527 13 H 2.154402 1.099759 2.393710 2.783570 3.169971 14 H 2.154301 1.100047 2.404588 3.415722 4.183390 15 H 1.099718 2.155344 3.554098 3.299267 3.951433 16 H 1.100027 2.156989 3.590537 3.879863 4.830786 6 7 8 9 10 6 C 0.000000 7 C 1.382009 0.000000 8 H 1.101649 2.153049 0.000000 9 H 2.153888 1.098851 2.479646 0.000000 10 H 2.167546 1.100965 3.113056 1.852347 0.000000 11 H 2.765089 2.673072 3.850888 3.728754 2.090427 12 H 3.408161 3.913293 4.283719 4.993947 3.719464 13 H 3.363011 3.592468 4.038239 4.371644 3.795598 14 H 3.880522 3.550750 4.843019 4.358597 3.211867 15 H 2.741492 2.405930 3.120273 2.570030 3.051426 16 H 3.392434 2.384960 4.140744 2.582430 2.331473 11 12 13 14 15 11 H 0.000000 12 H 1.851562 0.000000 13 H 3.027184 2.523315 0.000000 14 H 2.307417 2.626794 1.860196 0.000000 15 H 3.799852 4.316825 2.482184 3.104332 0.000000 16 H 3.289820 4.400388 3.098816 2.484096 1.857347 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 -1.427527 -0.733929 -0.269210 2 6 0 -1.485377 0.648012 -0.235561 3 6 0 0.343270 1.426768 0.504005 4 6 0 1.234699 0.731540 -0.290706 5 1 0 1.806145 1.268595 -1.064704 6 6 0 1.276548 -0.664855 -0.282330 7 6 0 0.423704 -1.397907 0.520940 8 1 0 1.882589 -1.176447 -1.046934 9 1 0 0.345841 -2.486407 0.392182 10 1 0 0.113954 -1.028146 1.510615 11 1 0 0.061137 1.061601 1.503122 12 1 0 0.197411 2.505169 0.351679 13 1 0 -1.361979 1.224909 -1.163695 14 1 0 -2.044997 1.153835 0.565109 15 1 0 -1.232008 -1.253260 -1.218655 16 1 0 -1.959998 -1.327623 0.488459 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3808153 3.8533924 2.4536447 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 142.1965155364 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) = 0.111699276593 A.U. after 15 cycles Convg = 0.2990D-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 0.000471744 -0.000114917 -0.000103647 2 6 -0.001442433 0.000589395 0.000461046 3 6 0.000215987 -0.000299396 -0.000030144 4 6 0.000885959 -0.000076143 0.000226553 5 1 -0.000029893 0.000074028 0.000038979 6 6 -0.000317517 -0.000343018 -0.000438709 7 6 -0.000190831 0.000261201 -0.000078383 8 1 -0.000085021 -0.000046266 0.000039638 9 1 0.000055043 -0.000019465 0.000177773 10 1 -0.000095176 -0.000058952 0.000179655 11 1 -0.000148070 0.000121245 -0.000211234 12 1 0.000126490 0.000122656 -0.000093784 13 1 0.000116430 -0.000098666 -0.000157833 14 1 0.000201086 0.000186810 0.000085037 15 1 0.000116443 -0.000243729 0.000160352 16 1 0.000119760 -0.000054782 -0.000255302 ------------------------------------------------------------------- Cartesian Forces: Max 0.001442433 RMS 0.000320148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000768525 RMS 0.000173589 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10084 0.00005 0.00670 0.00892 0.01513 Eigenvalues --- 0.01634 0.01744 0.01996 0.02727 0.02983 Eigenvalues --- 0.03434 0.03493 0.03781 0.04002 0.04473 Eigenvalues --- 0.04863 0.05564 0.05799 0.06007 0.06968 Eigenvalues --- 0.07322 0.08336 0.08838 0.10806 0.11522 Eigenvalues --- 0.11836 0.11877 0.14512 0.34443 0.35349 Eigenvalues --- 0.39078 0.39161 0.39183 0.39458 0.41674 Eigenvalues --- 0.42153 0.42329 0.42711 0.45125 0.76990 Eigenvalues --- 0.78852 0.85537 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D6 D30 1 0.63114 0.60594 -0.17506 0.15266 -0.11562 R12 D31 R1 D2 D43 1 0.11049 -0.10833 -0.10595 -0.10411 0.10195 RFO step: Lambda0=3.036892335D-07 Lambda=-4.34528862D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09763155 RMS(Int)= 0.00528958 Iteration 2 RMS(Cart)= 0.00665514 RMS(Int)= 0.00182710 Iteration 3 RMS(Cart)= 0.00001217 RMS(Int)= 0.00182707 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00182707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61455 -0.00077 0.00000 -0.00577 -0.00651 2.60805 R2 4.00527 -0.00006 0.00000 -0.00836 -0.00872 3.99655 R3 2.07817 -0.00004 0.00000 -0.00011 -0.00011 2.07805 R4 2.07875 0.00010 0.00000 0.00135 0.00135 2.08010 R5 4.00754 0.00011 0.00000 -0.00088 -0.00096 4.00658 R6 2.07824 -0.00010 0.00000 -0.00123 -0.00123 2.07701 R7 2.07879 -0.00008 0.00000 0.00041 0.00041 2.07920 R8 2.61135 -0.00015 0.00000 -0.00088 -0.00082 2.61052 R9 2.07971 0.00014 0.00000 0.00209 0.00209 2.08180 R10 2.07649 0.00010 0.00000 0.00095 0.00095 2.07744 R11 2.08218 0.00006 0.00000 0.00016 0.00016 2.08233 R12 2.64004 0.00068 0.00000 0.00472 0.00540 2.64544 R13 2.61162 -0.00015 0.00000 -0.00226 -0.00160 2.61002 R14 2.08182 0.00003 0.00000 0.00187 0.00187 2.08368 R15 2.07653 -0.00003 0.00000 -0.00013 -0.00013 2.07640 R16 2.08052 -0.00014 0.00000 -0.00229 -0.00229 2.07823 A1 1.91809 -0.00012 0.00000 -0.00053 -0.00886 1.90924 A2 2.09453 -0.00016 0.00000 -0.00553 -0.00443 2.09010 A3 2.09680 0.00003 0.00000 -0.00939 -0.00943 2.08737 A4 1.58943 0.00023 0.00000 -0.01574 -0.01265 1.57678 A5 1.56773 0.00000 0.00000 0.02957 0.03326 1.60099 A6 2.01069 0.00009 0.00000 0.01037 0.01006 2.02075 A7 1.91688 0.00052 0.00000 0.01811 0.00974 1.92662 A8 2.09294 0.00011 0.00000 0.00914 0.00922 2.10216 A9 2.09238 0.00001 0.00000 0.01299 0.01330 2.10568 A10 1.57573 -0.00019 0.00000 0.03399 0.03717 1.61289 A11 1.58678 -0.00038 0.00000 -0.06622 -0.06288 1.52390 A12 2.01544 -0.00013 0.00000 -0.01827 -0.01801 1.99743 A13 1.74258 -0.00036 0.00000 -0.04607 -0.04922 1.69336 A14 1.54449 0.00017 0.00000 0.03826 0.03762 1.58211 A15 1.76969 0.00031 0.00000 0.02091 0.02339 1.79308 A16 2.11828 -0.00004 0.00000 -0.00942 -0.00882 2.10946 A17 2.09400 -0.00003 0.00000 -0.00162 -0.00106 2.09295 A18 2.00145 0.00004 0.00000 0.00740 0.00655 2.00800 A19 2.08670 0.00016 0.00000 0.00938 0.00970 2.09640 A20 2.11618 -0.00015 0.00000 -0.00488 -0.00548 2.11070 A21 2.06674 -0.00001 0.00000 -0.00289 -0.00288 2.06387 A22 2.11201 0.00025 0.00000 0.01692 0.01696 2.12897 A23 2.06745 -0.00003 0.00000 -0.00512 -0.00541 2.06204 A24 2.09044 -0.00023 0.00000 -0.01177 -0.01177 2.07866 A25 1.72758 -0.00013 0.00000 0.03233 0.02815 1.75574 A26 1.77700 -0.00003 0.00000 -0.02041 -0.01722 1.75978 A27 1.55496 -0.00002 0.00000 -0.01677 -0.01683 1.53813 A28 2.09561 0.00010 0.00000 -0.00489 -0.00477 2.09084 A29 2.11525 -0.00002 0.00000 0.00174 0.00258 2.11784 A30 2.00213 0.00000 0.00000 0.00438 0.00394 2.00607 D1 0.04694 -0.00007 0.00000 -0.21868 -0.21909 -0.17215 D2 1.83293 0.00009 0.00000 -0.15939 -0.16036 1.67257 D3 -1.75266 0.00004 0.00000 -0.15409 -0.15306 -1.90572 D4 -1.75792 -0.00021 0.00000 -0.19563 -0.19508 -1.95300 D5 0.02807 -0.00004 0.00000 -0.13634 -0.13635 -0.10828 D6 2.72566 -0.00009 0.00000 -0.13104 -0.12905 2.59661 D7 1.82561 -0.00015 0.00000 -0.18649 -0.18795 1.63766 D8 -2.67159 0.00002 0.00000 -0.12720 -0.12922 -2.80081 D9 0.02601 -0.00003 0.00000 -0.12190 -0.12192 -0.09592 D10 -0.94633 0.00016 0.00000 0.19519 0.19409 -0.75224 D11 -3.10107 0.00012 0.00000 0.19564 0.19509 -2.90598 D12 1.17360 0.00013 0.00000 0.19654 0.19574 1.36934 D13 1.19337 0.00007 0.00000 0.18206 0.18171 1.37508 D14 -0.96137 0.00002 0.00000 0.18251 0.18271 -0.77866 D15 -2.96989 0.00003 0.00000 0.18341 0.18336 -2.78653 D16 -3.07911 0.00016 0.00000 0.19291 0.19218 -2.88693 D17 1.04934 0.00011 0.00000 0.19336 0.19318 1.24252 D18 -0.95918 0.00012 0.00000 0.19426 0.19383 -0.76535 D19 0.86462 0.00013 0.00000 0.18602 0.18601 1.05064 D20 -1.25764 0.00017 0.00000 0.19193 0.19262 -1.06502 D21 3.02053 0.00008 0.00000 0.17498 0.17494 -3.08771 D22 -1.26708 -0.00003 0.00000 0.15729 0.15651 -1.11057 D23 2.89384 0.00001 0.00000 0.16320 0.16312 3.05696 D24 0.88883 -0.00009 0.00000 0.14625 0.14544 1.03427 D25 3.00051 0.00011 0.00000 0.17574 0.17595 -3.10673 D26 0.87825 0.00015 0.00000 0.18165 0.18255 1.06080 D27 -1.12677 0.00005 0.00000 0.16470 0.16488 -0.96189 D28 1.92454 0.00010 0.00000 -0.01024 -0.00844 1.91610 D29 -1.03809 0.00011 0.00000 -0.02048 -0.01718 -1.05526 D30 -2.71327 0.00007 0.00000 0.00451 0.00398 -2.70929 D31 0.60729 0.00008 0.00000 -0.00572 -0.00475 0.60254 D32 0.01576 -0.00002 0.00000 -0.00410 -0.00375 0.01200 D33 -2.94687 -0.00001 0.00000 -0.01433 -0.01249 -2.95935 D34 0.00241 0.00015 0.00000 -0.00846 -0.00831 -0.00590 D35 2.96916 0.00003 0.00000 -0.00955 -0.01104 2.95812 D36 -2.96220 0.00014 0.00000 -0.01981 -0.01815 -2.98035 D37 0.00454 0.00003 0.00000 -0.02089 -0.02088 -0.01633 D38 1.04899 -0.00006 0.00000 -0.02397 -0.02732 1.02167 D39 2.95721 -0.00015 0.00000 -0.02892 -0.03123 2.92598 D40 -0.59886 0.00006 0.00000 -0.02446 -0.02537 -0.62423 D41 -1.91547 0.00004 0.00000 -0.02358 -0.02524 -1.94071 D42 -0.00726 -0.00006 0.00000 -0.02853 -0.02914 -0.03640 D43 2.71986 0.00015 0.00000 -0.02407 -0.02329 2.69657 Item Value Threshold Converged? Maximum Force 0.000769 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.312555 0.001800 NO RMS Displacement 0.098208 0.001200 NO Predicted change in Energy=-3.977873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409204 -0.689734 0.588964 2 6 0 0.965234 -0.600723 0.676852 3 6 0 1.707999 0.785761 -0.744828 4 6 0 1.024150 1.890821 -0.276278 5 1 0 1.569198 2.706467 0.225595 6 6 0 -0.375228 1.910436 -0.243250 7 6 0 -1.132304 0.840618 -0.679059 8 1 0 -0.871264 2.733491 0.297433 9 1 0 -2.207159 0.804613 -0.453851 10 1 0 -0.817526 0.228832 -1.537015 11 1 0 1.302103 0.177447 -1.568734 12 1 0 2.796311 0.715183 -0.606502 13 1 0 1.436321 -0.065890 1.513551 14 1 0 1.607811 -1.355571 0.199484 15 1 0 -1.034207 -0.312666 1.411425 16 1 0 -0.864373 -1.470936 -0.038869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380119 0.000000 3 C 2.904933 2.120192 0.000000 4 C 3.076103 2.668281 1.381430 0.000000 5 H 3.947188 3.392037 2.156409 1.101922 0.000000 6 C 2.730315 2.991546 2.419981 1.399904 2.152736 7 C 2.114884 2.883683 2.841595 2.432170 3.405570 8 H 3.466548 3.825397 3.395962 2.152168 2.441669 9 H 2.559918 3.649320 3.926001 3.413610 4.282472 10 H 2.351655 2.961014 2.704812 2.782703 3.865478 11 H 2.887255 2.400351 1.101643 2.164105 3.112378 12 H 3.698413 2.594504 1.099335 2.152145 2.482620 13 H 2.156387 1.099107 2.428867 2.683671 3.059812 14 H 2.159487 1.100263 2.342449 3.332577 4.062305 15 H 1.099659 2.149497 3.657275 3.455506 4.159215 16 H 1.100741 2.148718 3.494018 3.863197 4.841787 6 7 8 9 10 6 C 0.000000 7 C 1.381161 0.000000 8 H 1.102637 2.145844 0.000000 9 H 2.150156 1.098784 2.463658 0.000000 10 H 2.167314 1.099753 3.105061 1.853604 0.000000 11 H 2.752017 2.675380 3.839201 3.735134 2.120490 12 H 3.408700 3.931287 4.282729 5.006596 3.763271 13 H 3.205296 3.496731 3.826281 4.231240 3.804293 14 H 3.846460 3.619850 4.782868 4.432520 3.377577 15 H 2.848576 2.389520 3.247552 2.470503 3.005573 16 H 3.422676 2.413485 4.217861 2.674585 2.266241 11 12 13 14 15 11 H 0.000000 12 H 1.856800 0.000000 13 H 3.094788 2.637096 0.000000 14 H 2.360127 2.519954 1.849177 0.000000 15 H 3.818364 4.449872 2.484921 3.088156 0.000000 16 H 3.122703 4.301387 3.110845 2.486326 1.863809 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 -1.590173 -0.386348 -0.190355 2 6 0 -1.254153 0.946499 -0.314202 3 6 0 0.651504 1.310322 0.540968 4 6 0 1.367883 0.453662 -0.272226 5 1 0 2.060911 0.858406 -1.027293 6 6 0 1.085821 -0.917271 -0.298978 7 6 0 0.093255 -1.475288 0.482709 8 1 0 1.557614 -1.530134 -1.084865 9 1 0 -0.237570 -2.505565 0.291892 10 1 0 -0.115091 -1.101459 1.495774 11 1 0 0.286072 0.980511 1.526515 12 1 0 0.764843 2.397803 0.426621 13 1 0 -0.947075 1.355356 -1.287122 14 1 0 -1.654329 1.693346 0.387695 15 1 0 -1.649589 -1.019800 -1.087270 16 1 0 -2.190607 -0.717922 0.670556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3630884 3.8791797 2.4617940 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 142.2482396469 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) = 0.112366499463 A.U. after 14 cycles Convg = 0.4893D-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 -0.000906537 0.000650609 0.000399723 2 6 0.005933428 -0.002313046 -0.001112230 3 6 -0.000506880 0.001839182 -0.000231236 4 6 -0.004501100 0.000754465 -0.001528915 5 1 0.000133819 -0.000672613 0.000210156 6 6 0.001473376 0.002197584 0.001162182 7 6 0.000967432 -0.000936170 0.000280040 8 1 0.000447059 0.000019671 0.000132547 9 1 -0.000445339 0.000327011 -0.000846620 10 1 0.000275008 -0.000008339 -0.000848464 11 1 0.000356278 -0.000808680 0.001442393 12 1 -0.000543310 -0.000611118 0.000181712 13 1 -0.000684554 0.000137052 0.000957039 14 1 -0.000732288 -0.001171625 -0.000516566 15 1 -0.000729032 0.000586365 -0.000765878 16 1 -0.000537361 0.000009653 0.001084117 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933428 RMS 0.001391321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003231009 RMS 0.000826507 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09904 0.00156 0.00674 0.00865 0.01438 Eigenvalues --- 0.01634 0.01744 0.02002 0.02743 0.03084 Eigenvalues --- 0.03431 0.03502 0.03762 0.03981 0.04506 Eigenvalues --- 0.04957 0.05558 0.05804 0.06163 0.07001 Eigenvalues --- 0.07319 0.08335 0.08834 0.10794 0.11523 Eigenvalues --- 0.11802 0.12005 0.14547 0.34440 0.35350 Eigenvalues --- 0.39080 0.39161 0.39184 0.39461 0.41683 Eigenvalues --- 0.42156 0.42343 0.42713 0.45174 0.77019 Eigenvalues --- 0.78795 0.85502 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D6 R12 1 0.62719 0.60865 -0.17180 0.15658 0.11307 D30 D43 D40 R1 D31 1 -0.11086 0.10970 0.10709 -0.10630 -0.10500 RFO step: Lambda0=1.367135386D-07 Lambda=-1.09978934D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04650809 RMS(Int)= 0.00119349 Iteration 2 RMS(Cart)= 0.00151451 RMS(Int)= 0.00043323 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00043323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60805 0.00254 0.00000 0.00548 0.00545 2.61350 R2 3.99655 0.00099 0.00000 0.01956 0.01948 4.01603 R3 2.07805 0.00004 0.00000 -0.00039 -0.00039 2.07766 R4 2.08010 -0.00040 0.00000 -0.00110 -0.00110 2.07900 R5 4.00658 -0.00001 0.00000 -0.01300 -0.01293 3.99365 R6 2.07701 0.00050 0.00000 0.00130 0.00130 2.07831 R7 2.07920 0.00060 0.00000 0.00032 0.00032 2.07952 R8 2.61052 0.00090 0.00000 0.00111 0.00110 2.61162 R9 2.08180 -0.00076 0.00000 -0.00140 -0.00140 2.08040 R10 2.07744 -0.00048 0.00000 -0.00118 -0.00118 2.07626 R11 2.08233 -0.00034 0.00000 -0.00049 -0.00049 2.08184 R12 2.64544 -0.00323 0.00000 -0.00534 -0.00531 2.64012 R13 2.61002 0.00069 0.00000 0.00098 0.00103 2.61104 R14 2.08368 -0.00012 0.00000 -0.00144 -0.00144 2.08224 R15 2.07640 0.00025 0.00000 0.00037 0.00037 2.07677 R16 2.07823 0.00075 0.00000 0.00163 0.00163 2.07986 A1 1.90924 0.00080 0.00000 0.01688 0.01508 1.92432 A2 2.09010 0.00075 0.00000 0.00686 0.00722 2.09732 A3 2.08737 -0.00020 0.00000 0.00525 0.00523 2.09260 A4 1.57678 -0.00094 0.00000 -0.00692 -0.00637 1.57041 A5 1.60099 -0.00014 0.00000 -0.02005 -0.01926 1.58173 A6 2.02075 -0.00049 0.00000 -0.00903 -0.00924 2.01151 A7 1.92662 -0.00270 0.00000 -0.01367 -0.01543 1.91119 A8 2.10216 -0.00047 0.00000 -0.01168 -0.01159 2.09056 A9 2.10568 -0.00018 0.00000 -0.00926 -0.00927 2.09641 A10 1.61289 0.00128 0.00000 -0.00790 -0.00738 1.60552 A11 1.52390 0.00185 0.00000 0.04257 0.04325 1.56715 A12 1.99743 0.00064 0.00000 0.01450 0.01436 2.01179 A13 1.69336 0.00200 0.00000 0.03624 0.03561 1.72897 A14 1.58211 -0.00116 0.00000 -0.02675 -0.02707 1.55504 A15 1.79308 -0.00154 0.00000 -0.01741 -0.01691 1.77617 A16 2.10946 0.00006 0.00000 0.00319 0.00362 2.11309 A17 2.09295 0.00024 0.00000 0.00430 0.00433 2.09728 A18 2.00800 -0.00008 0.00000 -0.00533 -0.00575 2.00225 A19 2.09640 -0.00084 0.00000 -0.00807 -0.00814 2.08827 A20 2.11070 0.00064 0.00000 0.00273 0.00286 2.11356 A21 2.06387 0.00019 0.00000 0.00383 0.00366 2.06753 A22 2.12897 -0.00154 0.00000 -0.01305 -0.01283 2.11614 A23 2.06204 0.00030 0.00000 0.00372 0.00353 2.06557 A24 2.07866 0.00128 0.00000 0.00905 0.00895 2.08761 A25 1.75574 0.00102 0.00000 -0.01414 -0.01514 1.74060 A26 1.75978 0.00018 0.00000 0.01339 0.01425 1.77403 A27 1.53813 -0.00019 0.00000 0.00702 0.00692 1.54505 A28 2.09084 -0.00048 0.00000 0.00144 0.00138 2.09221 A29 2.11784 0.00009 0.00000 -0.00008 0.00022 2.11806 A30 2.00607 -0.00001 0.00000 -0.00351 -0.00363 2.00244 D1 -0.17215 0.00040 0.00000 0.10343 0.10323 -0.06892 D2 1.67257 -0.00015 0.00000 0.07707 0.07694 1.74951 D3 -1.90572 -0.00005 0.00000 0.06343 0.06367 -1.84206 D4 -1.95300 0.00069 0.00000 0.09763 0.09759 -1.85541 D5 -0.10828 0.00014 0.00000 0.07127 0.07130 -0.03698 D6 2.59661 0.00024 0.00000 0.05763 0.05803 2.65464 D7 1.63766 0.00066 0.00000 0.09222 0.09180 1.72946 D8 -2.80081 0.00011 0.00000 0.06587 0.06551 -2.73530 D9 -0.09592 0.00021 0.00000 0.05222 0.05224 -0.04368 D10 -0.75224 -0.00061 0.00000 -0.09204 -0.09254 -0.84478 D11 -2.90598 -0.00052 0.00000 -0.09330 -0.09356 -2.99954 D12 1.36934 -0.00049 0.00000 -0.09180 -0.09213 1.27721 D13 1.37508 -0.00002 0.00000 -0.08368 -0.08394 1.29113 D14 -0.77866 0.00008 0.00000 -0.08494 -0.08496 -0.86362 D15 -2.78653 0.00011 0.00000 -0.08344 -0.08353 -2.87006 D16 -2.88693 -0.00054 0.00000 -0.09340 -0.09359 -2.98052 D17 1.24252 -0.00045 0.00000 -0.09465 -0.09461 1.14791 D18 -0.76535 -0.00041 0.00000 -0.09316 -0.09318 -0.85853 D19 1.05064 -0.00069 0.00000 -0.08756 -0.08728 0.96336 D20 -1.06502 -0.00076 0.00000 -0.08993 -0.08947 -1.15449 D21 -3.08771 -0.00020 0.00000 -0.07543 -0.07536 3.12011 D22 -1.11057 0.00003 0.00000 -0.06675 -0.06674 -1.17731 D23 3.05696 -0.00003 0.00000 -0.06913 -0.06894 2.98802 D24 1.03427 0.00053 0.00000 -0.05463 -0.05483 0.97944 D25 -3.10673 -0.00061 0.00000 -0.08259 -0.08252 3.09393 D26 1.06080 -0.00068 0.00000 -0.08496 -0.08472 0.97608 D27 -0.96189 -0.00011 0.00000 -0.07047 -0.07061 -1.03250 D28 1.91610 -0.00066 0.00000 -0.00683 -0.00627 1.90982 D29 -1.05526 -0.00054 0.00000 0.00322 0.00418 -1.05108 D30 -2.70929 -0.00079 0.00000 -0.01565 -0.01572 -2.72501 D31 0.60254 -0.00067 0.00000 -0.00560 -0.00527 0.59727 D32 0.01200 -0.00019 0.00000 -0.01097 -0.01093 0.00107 D33 -2.95935 -0.00008 0.00000 -0.00092 -0.00048 -2.95983 D34 -0.00590 -0.00079 0.00000 -0.00478 -0.00475 -0.01065 D35 2.95812 -0.00043 0.00000 -0.00563 -0.00607 2.95205 D36 -2.98035 -0.00058 0.00000 0.00622 0.00670 -2.97365 D37 -0.01633 -0.00022 0.00000 0.00537 0.00539 -0.01095 D38 1.02167 0.00008 0.00000 0.01249 0.01151 1.03318 D39 2.92598 0.00080 0.00000 0.01989 0.01924 2.94522 D40 -0.62423 -0.00035 0.00000 0.01296 0.01266 -0.61157 D41 -1.94071 -0.00018 0.00000 0.01389 0.01341 -1.92730 D42 -0.03640 0.00054 0.00000 0.02130 0.02114 -0.01526 D43 2.69657 -0.00061 0.00000 0.01436 0.01456 2.71113 Item Value Threshold Converged? Maximum Force 0.003231 0.000450 NO RMS Force 0.000827 0.000300 NO Maximum Displacement 0.155264 0.001800 NO RMS Displacement 0.046455 0.001200 NO Predicted change in Energy=-6.535309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394496 -0.666259 0.613308 2 6 0 0.987637 -0.635936 0.651871 3 6 0 1.700454 0.801883 -0.723195 4 6 0 1.001570 1.903782 -0.267860 5 1 0 1.539713 2.716419 0.245641 6 6 0 -0.395378 1.916235 -0.251966 7 6 0 -1.126928 0.833855 -0.701853 8 1 0 -0.905268 2.733494 0.283037 9 1 0 -2.208303 0.786874 -0.511651 10 1 0 -0.781158 0.220753 -1.547964 11 1 0 1.311348 0.182460 -1.545934 12 1 0 2.786858 0.736379 -0.572871 13 1 0 1.500000 -0.143390 1.491177 14 1 0 1.571563 -1.412966 0.135915 15 1 0 -0.979860 -0.230503 1.435660 16 1 0 -0.909892 -1.444930 0.031600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383003 0.000000 3 C 2.886260 2.113347 0.000000 4 C 3.054597 2.701160 1.382010 0.000000 5 H 3.913930 3.421709 2.151727 1.101663 0.000000 6 C 2.723596 3.040267 2.419990 1.397094 2.152321 7 C 2.125194 2.909336 2.827643 2.421486 3.398935 8 H 3.453735 3.882291 3.396087 2.151264 2.445327 9 H 2.582058 3.686761 3.914506 3.407374 4.283020 10 H 2.367994 2.949885 2.678872 2.765749 3.851209 11 H 2.879680 2.367468 1.100903 2.166191 3.111726 12 H 3.673612 2.573021 1.098709 2.154789 2.479091 13 H 2.152478 1.099797 2.416023 2.744733 3.119526 14 H 2.156586 1.100434 2.379125 3.389505 4.130965 15 H 1.099453 2.156327 3.593126 3.373902 4.055705 16 H 1.100158 2.154025 3.525874 3.867458 4.833550 6 7 8 9 10 6 C 0.000000 7 C 1.381704 0.000000 8 H 1.101875 2.151224 0.000000 9 H 2.151647 1.098980 2.473612 0.000000 10 H 2.168661 1.100616 3.111564 1.852345 0.000000 11 H 2.755583 2.661198 3.842693 3.717930 2.092857 12 H 3.409057 3.917124 4.284021 4.995792 3.734624 13 H 3.297433 3.558811 3.939718 4.316043 3.817415 14 H 3.886243 3.609974 4.832128 4.421088 3.322616 15 H 2.792523 2.392373 3.181097 2.517171 3.024091 16 H 3.412120 2.403731 4.185984 2.638550 2.299151 11 12 13 14 15 11 H 0.000000 12 H 1.852243 0.000000 13 H 3.060361 2.586560 0.000000 14 H 2.332747 2.568853 1.858408 0.000000 15 H 3.782866 4.376897 2.482011 3.097953 0.000000 16 H 3.173471 4.334681 3.103539 2.483852 1.857717 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 -1.447811 -0.722563 -0.227815 2 6 0 -1.463718 0.659501 -0.276236 3 6 0 0.340124 1.414378 0.525356 4 6 0 1.236400 0.734529 -0.277418 5 1 0 1.813002 1.284849 -1.037903 6 6 0 1.274287 -0.661943 -0.294753 7 6 0 0.426858 -1.411804 0.498140 8 1 0 1.871613 -1.159484 -1.075640 9 1 0 0.342345 -2.495583 0.336781 10 1 0 0.131146 -1.071305 1.502117 11 1 0 0.047131 1.019849 1.510490 12 1 0 0.202756 2.497793 0.404929 13 1 0 -1.298406 1.174467 -1.233856 14 1 0 -2.031400 1.231725 0.472931 15 1 0 -1.305266 -1.306073 -1.148680 16 1 0 -1.969761 -1.248824 0.585183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3791904 3.8563433 2.4542264 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 142.2018377925 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) = 0.111733608972 A.U. after 15 cycles Convg = 0.4090D-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 -0.000298578 0.000073630 0.000002434 2 6 -0.000117190 -0.000059190 -0.000092518 3 6 -0.000046823 -0.000226013 -0.000076957 4 6 0.000324980 0.000149896 0.000095365 5 1 0.000011366 0.000107255 0.000006353 6 6 -0.000270290 -0.000178919 0.000313783 7 6 -0.000131288 -0.000174305 -0.000050251 8 1 -0.000048746 0.000094761 -0.000081319 9 1 0.000010960 -0.000144204 -0.000075957 10 1 0.000143557 0.000051917 0.000025374 11 1 0.000213645 -0.000082245 -0.000168311 12 1 0.000029730 0.000127350 0.000220599 13 1 0.000241371 -0.000087568 -0.000132822 14 1 -0.000139260 0.000141903 -0.000171973 15 1 0.000130816 0.000255009 0.000040641 16 1 -0.000054250 -0.000049278 0.000145561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324980 RMS 0.000148620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000410659 RMS 0.000102523 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09864 0.00129 0.00672 0.00948 0.01523 Eigenvalues --- 0.01643 0.01729 0.02029 0.02744 0.03092 Eigenvalues --- 0.03422 0.03514 0.03771 0.03958 0.04537 Eigenvalues --- 0.04956 0.05565 0.05798 0.06184 0.07004 Eigenvalues --- 0.07327 0.08346 0.08818 0.10823 0.11526 Eigenvalues --- 0.11811 0.11998 0.14548 0.34449 0.35351 Eigenvalues --- 0.39080 0.39161 0.39186 0.39460 0.41682 Eigenvalues --- 0.42159 0.42345 0.42715 0.45213 0.77001 Eigenvalues --- 0.78876 0.85539 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D6 D43 1 0.62337 0.61333 -0.17101 0.15532 0.11330 D30 R12 D40 D31 R1 1 -0.11268 0.11208 0.10848 -0.10692 -0.10600 RFO step: Lambda0=2.571689032D-07 Lambda=-1.99725375D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03956954 RMS(Int)= 0.00082752 Iteration 2 RMS(Cart)= 0.00103499 RMS(Int)= 0.00026241 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00026241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61350 0.00010 0.00000 0.00022 -0.00001 2.61349 R2 4.01603 -0.00021 0.00000 -0.01560 -0.01568 4.00035 R3 2.07766 0.00006 0.00000 0.00067 0.00067 2.07834 R4 2.07900 -0.00002 0.00000 0.00002 0.00002 2.07902 R5 3.99365 -0.00011 0.00000 0.01806 0.01799 4.01163 R6 2.07831 -0.00003 0.00000 -0.00050 -0.00050 2.07782 R7 2.07952 -0.00009 0.00000 -0.00090 -0.00090 2.07862 R8 2.61162 0.00019 0.00000 -0.00081 -0.00065 2.61097 R9 2.08040 0.00010 0.00000 -0.00030 -0.00030 2.08011 R10 2.07626 0.00005 0.00000 0.00072 0.00072 2.07698 R11 2.08184 0.00009 0.00000 0.00060 0.00060 2.08244 R12 2.64012 0.00041 0.00000 0.00165 0.00188 2.64200 R13 2.61104 0.00014 0.00000 -0.00008 0.00000 2.61104 R14 2.08224 0.00005 0.00000 0.00010 0.00010 2.08234 R15 2.07677 -0.00002 0.00000 -0.00037 -0.00037 2.07641 R16 2.07986 0.00000 0.00000 0.00029 0.00029 2.08015 A1 1.92432 -0.00008 0.00000 -0.00870 -0.00998 1.91434 A2 2.09732 -0.00002 0.00000 -0.00460 -0.00455 2.09277 A3 2.09260 -0.00002 0.00000 0.00155 0.00166 2.09426 A4 1.57041 0.00003 0.00000 0.01913 0.01970 1.59011 A5 1.58173 0.00004 0.00000 -0.00789 -0.00743 1.57430 A6 2.01151 0.00004 0.00000 0.00246 0.00243 2.01394 A7 1.91119 0.00026 0.00000 0.01396 0.01271 1.92390 A8 2.09056 0.00009 0.00000 0.00672 0.00684 2.09740 A9 2.09641 -0.00003 0.00000 -0.00160 -0.00156 2.09484 A10 1.60552 -0.00024 0.00000 -0.03016 -0.02965 1.57587 A11 1.56715 -0.00010 0.00000 0.00522 0.00575 1.57290 A12 2.01179 -0.00003 0.00000 -0.00104 -0.00112 2.01067 A13 1.72897 -0.00018 0.00000 0.00297 0.00246 1.73142 A14 1.55504 0.00010 0.00000 -0.00167 -0.00161 1.55343 A15 1.77617 0.00007 0.00000 -0.00211 -0.00180 1.77437 A16 2.11309 0.00007 0.00000 0.00542 0.00539 2.11848 A17 2.09728 -0.00004 0.00000 -0.00562 -0.00549 2.09178 A18 2.00225 -0.00002 0.00000 0.00074 0.00071 2.00296 A19 2.08827 0.00011 0.00000 0.00100 0.00108 2.08935 A20 2.11356 -0.00010 0.00000 0.00188 0.00170 2.11526 A21 2.06753 -0.00001 0.00000 -0.00241 -0.00235 2.06518 A22 2.11614 0.00012 0.00000 0.00011 -0.00015 2.11599 A23 2.06557 -0.00003 0.00000 0.00031 0.00041 2.06599 A24 2.08761 -0.00008 0.00000 0.00032 0.00045 2.08805 A25 1.74060 -0.00011 0.00000 -0.00751 -0.00801 1.73259 A26 1.77403 -0.00001 0.00000 -0.00090 -0.00059 1.77344 A27 1.54505 0.00004 0.00000 0.00603 0.00609 1.55114 A28 2.09221 0.00004 0.00000 0.00305 0.00320 2.09541 A29 2.11806 0.00000 0.00000 -0.00284 -0.00291 2.11515 A30 2.00244 -0.00001 0.00000 0.00081 0.00078 2.00322 D1 -0.06892 0.00010 0.00000 0.08244 0.08251 0.01360 D2 1.74951 0.00001 0.00000 0.05736 0.05722 1.80674 D3 -1.84206 0.00007 0.00000 0.06739 0.06756 -1.77449 D4 -1.85541 0.00012 0.00000 0.06651 0.06672 -1.78869 D5 -0.03698 0.00003 0.00000 0.04143 0.04143 0.00445 D6 2.65464 0.00009 0.00000 0.05146 0.05177 2.70641 D7 1.72946 0.00009 0.00000 0.06739 0.06730 1.79675 D8 -2.73530 0.00000 0.00000 0.04231 0.04201 -2.69329 D9 -0.04368 0.00006 0.00000 0.05234 0.05235 0.00866 D10 -0.84478 -0.00010 0.00000 -0.07214 -0.07191 -0.91670 D11 -2.99954 -0.00010 0.00000 -0.07241 -0.07229 -3.07183 D12 1.27721 -0.00010 0.00000 -0.07447 -0.07437 1.20284 D13 1.29113 -0.00012 0.00000 -0.07084 -0.07070 1.22043 D14 -0.86362 -0.00012 0.00000 -0.07110 -0.07108 -0.93470 D15 -2.87006 -0.00012 0.00000 -0.07317 -0.07315 -2.94321 D16 -2.98052 -0.00008 0.00000 -0.06818 -0.06812 -3.04864 D17 1.14791 -0.00008 0.00000 -0.06845 -0.06850 1.07941 D18 -0.85853 -0.00008 0.00000 -0.07052 -0.07058 -0.92911 D19 0.96336 -0.00003 0.00000 -0.06998 -0.07014 0.89322 D20 -1.15449 -0.00010 0.00000 -0.07543 -0.07552 -1.23002 D21 3.12011 -0.00011 0.00000 -0.07565 -0.07576 3.04435 D22 -1.17731 -0.00009 0.00000 -0.06772 -0.06776 -1.24508 D23 2.98802 -0.00016 0.00000 -0.07317 -0.07315 2.91487 D24 0.97944 -0.00017 0.00000 -0.07339 -0.07338 0.90606 D25 3.09393 -0.00004 0.00000 -0.06651 -0.06651 3.02742 D26 0.97608 -0.00012 0.00000 -0.07195 -0.07189 0.90418 D27 -1.03250 -0.00013 0.00000 -0.07217 -0.07213 -1.10463 D28 1.90982 0.00005 0.00000 0.01352 0.01365 1.92348 D29 -1.05108 0.00005 0.00000 0.01077 0.01104 -1.04004 D30 -2.72501 0.00008 0.00000 0.01449 0.01439 -2.71062 D31 0.59727 0.00007 0.00000 0.01174 0.01178 0.60905 D32 0.00107 0.00010 0.00000 0.01618 0.01624 0.01731 D33 -2.95983 0.00009 0.00000 0.01344 0.01363 -2.94621 D34 -0.01065 0.00007 0.00000 0.01323 0.01322 0.00257 D35 2.95205 0.00010 0.00000 0.01799 0.01786 2.96991 D36 -2.97365 0.00005 0.00000 0.01018 0.01030 -2.96335 D37 -0.01095 0.00009 0.00000 0.01494 0.01494 0.00399 D38 1.03318 0.00005 0.00000 0.01461 0.01434 1.04752 D39 2.94522 -0.00002 0.00000 0.00965 0.00947 2.95469 D40 -0.61157 0.00007 0.00000 0.01272 0.01269 -0.59888 D41 -1.92730 0.00001 0.00000 0.00980 0.00965 -1.91765 D42 -0.01526 -0.00007 0.00000 0.00484 0.00478 -0.01048 D43 2.71113 0.00002 0.00000 0.00791 0.00800 2.71913 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.124197 0.001800 NO RMS Displacement 0.039542 0.001200 NO Predicted change in Energy=-1.127002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403682 -0.647351 0.638507 2 6 0 0.979249 -0.655309 0.627429 3 6 0 1.711117 0.817940 -0.714385 4 6 0 0.995152 1.907866 -0.257817 5 1 0 1.517715 2.723250 0.267953 6 6 0 -0.402936 1.907697 -0.258395 7 6 0 -1.119144 0.816878 -0.712565 8 1 0 -0.926884 2.724651 0.263434 9 1 0 -2.203600 0.761796 -0.544477 10 1 0 -0.749317 0.198468 -1.544721 11 1 0 1.349092 0.205342 -1.554207 12 1 0 2.794322 0.761658 -0.536910 13 1 0 1.541169 -0.192156 1.451268 14 1 0 1.520744 -1.434448 0.070978 15 1 0 -0.942660 -0.172800 1.471502 16 1 0 -0.962473 -1.425328 0.097322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382999 0.000000 3 C 2.906848 2.122865 0.000000 4 C 3.047830 2.711786 1.381666 0.000000 5 H 3.897439 3.440034 2.152348 1.101979 0.000000 6 C 2.707896 3.043701 2.421718 1.398088 2.151992 7 C 2.116896 2.892434 2.830261 2.422250 3.398337 8 H 3.432902 3.897431 3.398636 2.152455 2.444604 9 H 2.573878 3.675878 3.918804 3.409936 4.284335 10 H 2.366718 2.904326 2.669632 2.760676 3.847044 11 H 2.933819 2.374245 1.100744 2.168983 3.112645 12 H 3.687024 2.580305 1.099090 2.151442 2.474950 13 H 2.156439 1.099534 2.395668 2.762101 3.146487 14 H 2.155232 1.099960 2.392966 3.399326 4.162363 15 H 1.099808 2.153836 3.578016 3.327888 3.986112 16 H 1.100170 2.155047 3.583183 3.881830 4.836440 6 7 8 9 10 6 C 0.000000 7 C 1.381705 0.000000 8 H 1.101926 2.151542 0.000000 9 H 2.153444 1.098787 2.476999 0.000000 10 H 2.167043 1.100766 3.111680 1.852772 0.000000 11 H 2.765275 2.678531 3.851078 3.735079 2.098442 12 H 3.407850 3.917796 4.282671 4.997928 3.726962 13 H 3.333447 3.574575 4.001249 4.349289 3.791419 14 H 3.870267 3.556883 4.829702 4.367265 3.229562 15 H 2.759042 2.404321 3.139252 2.554919 3.045131 16 H 3.398333 2.389132 4.153454 2.595345 2.319149 11 12 13 14 15 11 H 0.000000 12 H 1.852855 0.000000 13 H 3.037725 2.536337 0.000000 14 H 2.315081 2.610443 1.857123 0.000000 15 H 3.814451 4.344188 2.483987 3.101867 0.000000 16 H 3.275663 4.393025 3.101951 2.483373 1.859459 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 -1.479376 -0.642093 -0.256805 2 6 0 -1.430547 0.740013 -0.247620 3 6 0 0.438452 1.403528 0.509447 4 6 0 1.279516 0.652794 -0.289308 5 1 0 1.886143 1.150471 -1.063052 6 6 0 1.226448 -0.744279 -0.284722 7 6 0 0.329329 -1.424621 0.516167 8 1 0 1.796142 -1.292452 -1.052312 9 1 0 0.179113 -2.504543 0.380020 10 1 0 0.046041 -1.040926 1.508242 11 1 0 0.135438 1.055610 1.508834 12 1 0 0.366246 2.489835 0.358705 13 1 0 -1.254878 1.292999 -1.181602 14 1 0 -1.952253 1.303978 0.539575 15 1 0 -1.337937 -1.189530 -1.200142 16 1 0 -2.046987 -1.177501 0.518780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3724397 3.8606141 2.4543612 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 142.1962400083 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) = 0.111666471365 A.U. after 14 cycles Convg = 0.3551D-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 0.000921860 0.000074646 0.000224307 2 6 -0.000106933 -0.000214216 0.000069641 3 6 0.000168529 0.000563511 -0.000043734 4 6 -0.000659707 -0.000174339 -0.000198738 5 1 0.000023120 -0.000176379 0.000017251 6 6 0.000211865 0.000366293 -0.000206543 7 6 0.000176156 0.000152092 -0.000080584 8 1 0.000048146 -0.000087224 0.000057279 9 1 -0.000038156 0.000057678 0.000010126 10 1 -0.000076807 -0.000019937 -0.000104181 11 1 -0.000183140 -0.000054369 0.000330715 12 1 -0.000053668 -0.000156081 -0.000134021 13 1 -0.000232700 -0.000058890 0.000249541 14 1 -0.000025370 -0.000173696 -0.000076331 15 1 -0.000110031 -0.000146702 -0.000139163 16 1 -0.000063163 0.000047613 0.000024437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921860 RMS 0.000231744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000539465 RMS 0.000147040 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09786 0.00169 0.00691 0.00920 0.01543 Eigenvalues --- 0.01669 0.01741 0.02037 0.02753 0.03097 Eigenvalues --- 0.03406 0.03511 0.03777 0.03960 0.04562 Eigenvalues --- 0.05014 0.05595 0.05795 0.06202 0.07003 Eigenvalues --- 0.07324 0.08347 0.08819 0.10822 0.11535 Eigenvalues --- 0.11842 0.12014 0.14560 0.34452 0.35351 Eigenvalues --- 0.39080 0.39161 0.39187 0.39462 0.41684 Eigenvalues --- 0.42160 0.42346 0.42723 0.45242 0.76998 Eigenvalues --- 0.78846 0.85536 Eigenvectors required to have negative eigenvalues: R5 R2 D8 D6 R12 1 0.62178 0.61366 -0.17341 0.15777 0.11223 D30 D43 D31 R1 D40 1 -0.10942 0.10766 -0.10702 -0.10587 0.10585 RFO step: Lambda0=1.083226437D-06 Lambda=-2.63459828D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00705754 RMS(Int)= 0.00002633 Iteration 2 RMS(Cart)= 0.00003199 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61349 -0.00053 0.00000 0.00000 -0.00001 2.61348 R2 4.00035 0.00036 0.00000 0.00450 0.00450 4.00485 R3 2.07834 -0.00011 0.00000 -0.00031 -0.00031 2.07802 R4 2.07902 -0.00001 0.00000 0.00008 0.00008 2.07910 R5 4.01163 0.00021 0.00000 -0.00625 -0.00625 4.00538 R6 2.07782 0.00004 0.00000 0.00020 0.00020 2.07801 R7 2.07862 0.00015 0.00000 0.00044 0.00044 2.07906 R8 2.61097 -0.00014 0.00000 0.00016 0.00017 2.61114 R9 2.08011 -0.00016 0.00000 0.00004 0.00004 2.08014 R10 2.07698 -0.00007 0.00000 -0.00049 -0.00049 2.07649 R11 2.08244 -0.00011 0.00000 -0.00025 -0.00025 2.08219 R12 2.64200 -0.00054 0.00000 -0.00136 -0.00136 2.64065 R13 2.61104 -0.00012 0.00000 0.00042 0.00042 2.61146 R14 2.08234 -0.00006 0.00000 -0.00013 -0.00013 2.08221 R15 2.07641 0.00004 0.00000 0.00025 0.00025 2.07665 R16 2.08015 0.00006 0.00000 0.00001 0.00001 2.08016 A1 1.91434 0.00022 0.00000 0.00482 0.00479 1.91913 A2 2.09277 0.00008 0.00000 0.00227 0.00227 2.09504 A3 2.09426 -0.00001 0.00000 0.00000 0.00000 2.09426 A4 1.59011 -0.00010 0.00000 -0.00501 -0.00500 1.58511 A5 1.57430 -0.00013 0.00000 -0.00050 -0.00049 1.57381 A6 2.01394 -0.00008 0.00000 -0.00231 -0.00231 2.01163 A7 1.92390 -0.00039 0.00000 -0.00530 -0.00532 1.91857 A8 2.09740 -0.00012 0.00000 -0.00279 -0.00279 2.09462 A9 2.09484 -0.00002 0.00000 -0.00077 -0.00077 2.09407 A10 1.57587 0.00034 0.00000 0.00952 0.00953 1.58540 A11 1.57290 0.00018 0.00000 0.00125 0.00126 1.57416 A12 2.01067 0.00011 0.00000 0.00163 0.00161 2.01228 A13 1.73142 0.00029 0.00000 0.00207 0.00206 1.73348 A14 1.55343 -0.00025 0.00000 -0.00344 -0.00343 1.55000 A15 1.77437 -0.00018 0.00000 0.00017 0.00017 1.77453 A16 2.11848 -0.00008 0.00000 -0.00298 -0.00298 2.11550 A17 2.09178 0.00010 0.00000 0.00315 0.00315 2.09494 A18 2.00296 0.00002 0.00000 0.00006 0.00005 2.00302 A19 2.08935 -0.00019 0.00000 -0.00112 -0.00112 2.08823 A20 2.11526 0.00013 0.00000 -0.00010 -0.00010 2.11516 A21 2.06518 0.00006 0.00000 0.00121 0.00122 2.06640 A22 2.11599 -0.00025 0.00000 -0.00071 -0.00072 2.11527 A23 2.06599 0.00009 0.00000 0.00030 0.00031 2.06629 A24 2.08805 0.00015 0.00000 -0.00010 -0.00010 2.08796 A25 1.73259 0.00013 0.00000 0.00097 0.00096 1.73355 A26 1.77344 0.00002 0.00000 0.00058 0.00059 1.77403 A27 1.55114 -0.00005 0.00000 0.00090 0.00091 1.55205 A28 2.09541 -0.00008 0.00000 -0.00167 -0.00167 2.09375 A29 2.11515 0.00004 0.00000 0.00149 0.00148 2.11663 A30 2.00322 -0.00001 0.00000 -0.00071 -0.00072 2.00251 D1 0.01360 -0.00001 0.00000 -0.01164 -0.01163 0.00196 D2 1.80674 0.00009 0.00000 -0.00463 -0.00463 1.80211 D3 -1.77449 0.00003 0.00000 -0.00926 -0.00925 -1.78375 D4 -1.78869 -0.00008 0.00000 -0.00973 -0.00972 -1.79841 D5 0.00445 0.00002 0.00000 -0.00272 -0.00272 0.00174 D6 2.70641 -0.00003 0.00000 -0.00735 -0.00734 2.69906 D7 1.79675 -0.00003 0.00000 -0.00905 -0.00905 1.78771 D8 -2.69329 0.00007 0.00000 -0.00204 -0.00204 -2.69533 D9 0.00866 0.00001 0.00000 -0.00667 -0.00667 0.00199 D10 -0.91670 -0.00005 0.00000 0.01062 0.01063 -0.90607 D11 -3.07183 -0.00003 0.00000 0.01187 0.01188 -3.05995 D12 1.20284 -0.00001 0.00000 0.01237 0.01238 1.21521 D13 1.22043 0.00005 0.00000 0.01211 0.01212 1.23255 D14 -0.93470 0.00008 0.00000 0.01337 0.01337 -0.92133 D15 -2.94321 0.00009 0.00000 0.01386 0.01386 -2.92935 D16 -3.04864 -0.00004 0.00000 0.00973 0.00973 -3.03891 D17 1.07941 -0.00001 0.00000 0.01099 0.01099 1.09040 D18 -0.92911 0.00000 0.00000 0.01148 0.01148 -0.91763 D19 0.89322 -0.00007 0.00000 0.01019 0.01017 0.90339 D20 -1.23002 0.00003 0.00000 0.01367 0.01366 -1.21636 D21 3.04435 0.00008 0.00000 0.01435 0.01434 3.05870 D22 -1.24508 0.00001 0.00000 0.01032 0.01033 -1.23475 D23 2.91487 0.00011 0.00000 0.01380 0.01381 2.92869 D24 0.90606 0.00016 0.00000 0.01449 0.01450 0.92055 D25 3.02742 -0.00010 0.00000 0.00864 0.00863 3.03605 D26 0.90418 0.00000 0.00000 0.01212 0.01212 0.91630 D27 -1.10463 0.00005 0.00000 0.01281 0.01280 -1.09183 D28 1.92348 -0.00006 0.00000 -0.00445 -0.00445 1.91903 D29 -1.04004 -0.00004 0.00000 -0.00452 -0.00452 -1.04456 D30 -2.71062 -0.00019 0.00000 -0.00787 -0.00788 -2.71849 D31 0.60905 -0.00017 0.00000 -0.00795 -0.00795 0.60110 D32 0.01731 -0.00008 0.00000 -0.00720 -0.00720 0.01011 D33 -2.94621 -0.00006 0.00000 -0.00727 -0.00727 -2.95348 D34 0.00257 -0.00010 0.00000 -0.00006 -0.00006 0.00251 D35 2.96991 -0.00015 0.00000 -0.00336 -0.00336 2.96655 D36 -2.96335 -0.00005 0.00000 0.00010 0.00010 -2.96325 D37 0.00399 -0.00010 0.00000 -0.00320 -0.00320 0.00079 D38 1.04752 -0.00010 0.00000 -0.00566 -0.00566 1.04186 D39 2.95469 -0.00001 0.00000 -0.00493 -0.00493 2.94976 D40 -0.59888 -0.00013 0.00000 -0.00765 -0.00765 -0.60653 D41 -1.91765 -0.00004 0.00000 -0.00236 -0.00236 -1.92002 D42 -0.01048 0.00005 0.00000 -0.00163 -0.00163 -0.01211 D43 2.71913 -0.00007 0.00000 -0.00435 -0.00435 2.71478 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.020564 0.001800 NO RMS Displacement 0.007058 0.001200 NO Predicted change in Energy=-1.268231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399184 -0.649266 0.633929 2 6 0 0.983804 -0.653145 0.631811 3 6 0 1.708224 0.815350 -0.714018 4 6 0 0.994837 1.907594 -0.258684 5 1 0 1.520409 2.721749 0.265710 6 6 0 -0.402531 1.910556 -0.259085 7 6 0 -1.120505 0.820149 -0.712121 8 1 0 -0.924851 2.727404 0.264398 9 1 0 -2.204396 0.766401 -0.539169 10 1 0 -0.756331 0.203433 -1.548025 11 1 0 1.338329 0.200054 -1.548445 12 1 0 2.792304 0.756974 -0.544334 13 1 0 1.536409 -0.188697 1.461338 14 1 0 1.530565 -1.432969 0.081037 15 1 0 -0.947037 -0.180403 1.464134 16 1 0 -0.952184 -1.427032 0.086441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382995 0.000000 3 C 2.898833 2.119556 0.000000 4 C 3.045912 2.711178 1.381755 0.000000 5 H 3.896686 3.436842 2.151627 1.101846 0.000000 6 C 2.711120 3.047652 2.421100 1.397371 2.152008 7 C 2.119276 2.899114 2.828734 2.421325 3.398038 8 H 3.437263 3.899495 3.397989 2.151953 2.445267 9 H 2.576637 3.681158 3.916831 3.408237 4.283151 10 H 2.369720 2.917787 2.672834 2.762816 3.849038 11 H 2.915999 2.367942 1.100764 2.167294 3.111793 12 H 3.681224 2.577290 1.098831 2.153233 2.476738 13 H 2.154821 1.099637 2.402042 2.765178 3.146502 14 H 2.154950 1.100193 2.391363 3.400261 4.158832 15 H 1.099643 2.155085 3.575791 3.331471 3.993368 16 H 1.100215 2.155082 3.570264 3.876820 4.833036 6 7 8 9 10 6 C 0.000000 7 C 1.381925 0.000000 8 H 1.101859 2.151625 0.000000 9 H 2.152732 1.098917 2.475578 0.000000 10 H 2.168135 1.100771 3.111865 1.852462 0.000000 11 H 2.760228 2.670173 3.846542 3.726968 2.094664 12 H 3.408678 3.916915 4.284143 4.996711 3.729158 13 H 3.335597 3.577833 3.999263 4.348317 3.803511 14 H 3.877074 3.568447 4.834396 4.378563 3.249854 15 H 2.763707 2.401516 3.145663 2.547668 3.042499 16 H 3.400148 2.390786 4.158336 2.602032 2.316949 11 12 13 14 15 11 H 0.000000 12 H 1.852685 0.000000 13 H 3.041243 2.548389 0.000000 14 H 2.314936 2.603637 1.858354 0.000000 15 H 3.800431 4.346871 2.483461 3.101675 0.000000 16 H 3.250648 4.380519 3.101115 2.482762 1.857996 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 -1.453709 -0.695228 -0.252865 2 6 0 -1.458328 0.687759 -0.251330 3 6 0 0.380152 1.415414 0.512232 4 6 0 1.252573 0.702066 -0.287307 5 1 0 1.838505 1.227365 -1.058546 6 6 0 1.257207 -0.695296 -0.286143 7 6 0 0.387481 -1.413311 0.512449 8 1 0 1.847264 -1.217884 -1.056096 9 1 0 0.279314 -2.497519 0.369580 10 1 0 0.092279 -1.048217 1.508069 11 1 0 0.086679 1.046438 1.506923 12 1 0 0.266090 2.499175 0.371225 13 1 0 -1.305218 1.239345 -1.190218 14 1 0 -2.004306 1.234858 0.531622 15 1 0 -1.295331 -1.244096 -1.192480 16 1 0 -1.997526 -1.247891 0.527711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759601 3.8585660 2.4541386 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 142.1993430482 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) = 0.111655348004 A.U. after 14 cycles Convg = 0.3272D-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 0.000080932 -0.000020980 -0.000013977 2 6 -0.000193631 0.000010985 0.000053179 3 6 -0.000059080 -0.000067480 -0.000024467 4 6 0.000151165 0.000125771 -0.000100057 5 1 -0.000001599 0.000011836 -0.000008751 6 6 -0.000149914 -0.000087801 0.000081292 7 6 -0.000014674 0.000124016 -0.000044362 8 1 0.000001818 -0.000011386 0.000023868 9 1 -0.000006129 -0.000021764 -0.000020994 10 1 0.000045365 -0.000017207 0.000071921 11 1 0.000065201 -0.000002046 -0.000061516 12 1 -0.000004313 -0.000013903 0.000036247 13 1 -0.000000380 -0.000000398 -0.000019764 14 1 0.000016692 -0.000009059 0.000018777 15 1 0.000055706 -0.000026713 0.000041006 16 1 0.000012840 0.000006128 -0.000032401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193631 RMS 0.000062271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000146081 RMS 0.000030925 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09734 0.00044 0.00844 0.00921 0.01530 Eigenvalues --- 0.01687 0.01766 0.02037 0.02794 0.03087 Eigenvalues --- 0.03415 0.03512 0.03777 0.03965 0.04577 Eigenvalues --- 0.05035 0.05615 0.05793 0.06207 0.06997 Eigenvalues --- 0.07327 0.08344 0.08826 0.10876 0.11537 Eigenvalues --- 0.11837 0.12034 0.14567 0.34455 0.35351 Eigenvalues --- 0.39080 0.39162 0.39189 0.39463 0.41690 Eigenvalues --- 0.42160 0.42347 0.42726 0.45275 0.77013 Eigenvalues --- 0.78860 0.85549 Eigenvectors required to have negative eigenvalues: R2 R5 D8 D6 R12 1 0.61832 0.61692 -0.17427 0.15855 0.11159 D30 D31 R1 D43 D40 1 -0.11012 -0.10962 -0.10543 0.10441 0.10280 RFO step: Lambda0=4.309355549D-08 Lambda=-5.65797072D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01050965 RMS(Int)= 0.00005889 Iteration 2 RMS(Cart)= 0.00007322 RMS(Int)= 0.00001972 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61348 -0.00015 0.00000 -0.00023 -0.00024 2.61324 R2 4.00485 0.00002 0.00000 0.00213 0.00212 4.00697 R3 2.07802 -0.00001 0.00000 -0.00003 -0.00003 2.07799 R4 2.07910 0.00001 0.00000 -0.00006 -0.00006 2.07904 R5 4.00538 0.00004 0.00000 -0.00346 -0.00346 4.00192 R6 2.07801 -0.00002 0.00000 0.00010 0.00010 2.07811 R7 2.07906 0.00001 0.00000 0.00015 0.00015 2.07921 R8 2.61114 0.00005 0.00000 0.00061 0.00062 2.61176 R9 2.08014 0.00003 0.00000 0.00008 0.00008 2.08022 R10 2.07649 0.00000 0.00000 0.00027 0.00027 2.07676 R11 2.08219 0.00000 0.00000 -0.00008 -0.00008 2.08210 R12 2.64065 0.00012 0.00000 0.00061 0.00062 2.64127 R13 2.61146 -0.00005 0.00000 -0.00072 -0.00071 2.61075 R14 2.08221 0.00000 0.00000 -0.00016 -0.00016 2.08205 R15 2.07665 0.00000 0.00000 -0.00027 -0.00027 2.07638 R16 2.08016 -0.00003 0.00000 -0.00013 -0.00013 2.08002 A1 1.91913 0.00000 0.00000 0.00025 0.00016 1.91929 A2 2.09504 -0.00002 0.00000 -0.00071 -0.00070 2.09434 A3 2.09426 -0.00001 0.00000 -0.00048 -0.00048 2.09378 A4 1.58511 0.00002 0.00000 -0.00222 -0.00219 1.58293 A5 1.57381 0.00000 0.00000 0.00244 0.00248 1.57629 A6 2.01163 0.00003 0.00000 0.00108 0.00108 2.01271 A7 1.91857 0.00003 0.00000 -0.00031 -0.00040 1.91817 A8 2.09462 0.00000 0.00000 -0.00079 -0.00079 2.09383 A9 2.09407 0.00001 0.00000 0.00096 0.00096 2.09503 A10 1.58540 0.00001 0.00000 0.00442 0.00446 1.58986 A11 1.57416 -0.00003 0.00000 -0.00254 -0.00250 1.57166 A12 2.01228 -0.00001 0.00000 -0.00088 -0.00088 2.01140 A13 1.73348 0.00000 0.00000 0.00020 0.00016 1.73364 A14 1.55000 0.00001 0.00000 0.00390 0.00390 1.55389 A15 1.77453 0.00000 0.00000 -0.00154 -0.00151 1.77302 A16 2.11550 0.00004 0.00000 0.00192 0.00191 2.11741 A17 2.09494 -0.00002 0.00000 -0.00142 -0.00142 2.09352 A18 2.00302 -0.00002 0.00000 -0.00140 -0.00140 2.00162 A19 2.08823 0.00002 0.00000 -0.00040 -0.00039 2.08784 A20 2.11516 -0.00003 0.00000 -0.00015 -0.00017 2.11499 A21 2.06640 0.00000 0.00000 -0.00008 -0.00008 2.06632 A22 2.11527 -0.00002 0.00000 -0.00055 -0.00057 2.11470 A23 2.06629 0.00001 0.00000 0.00019 0.00019 2.06649 A24 2.08796 0.00001 0.00000 0.00090 0.00091 2.08887 A25 1.73355 0.00003 0.00000 0.00291 0.00286 1.73642 A26 1.77403 -0.00001 0.00000 -0.00031 -0.00028 1.77374 A27 1.55205 -0.00005 0.00000 -0.00538 -0.00537 1.54668 A28 2.09375 0.00001 0.00000 0.00184 0.00184 2.09559 A29 2.11663 -0.00001 0.00000 -0.00148 -0.00148 2.11516 A30 2.00251 0.00001 0.00000 0.00053 0.00052 2.00303 D1 0.00196 -0.00003 0.00000 -0.02299 -0.02298 -0.02102 D2 1.80211 0.00000 0.00000 -0.01802 -0.01803 1.78408 D3 -1.78375 -0.00001 0.00000 -0.02007 -0.02005 -1.80380 D4 -1.79841 -0.00005 0.00000 -0.01999 -0.01998 -1.81839 D5 0.00174 -0.00002 0.00000 -0.01502 -0.01502 -0.01329 D6 2.69906 -0.00003 0.00000 -0.01707 -0.01705 2.68202 D7 1.78771 -0.00003 0.00000 -0.01999 -0.02000 1.76771 D8 -2.69533 0.00000 0.00000 -0.01502 -0.01504 -2.71038 D9 0.00199 -0.00001 0.00000 -0.01707 -0.01707 -0.01507 D10 -0.90607 0.00000 0.00000 0.01868 0.01869 -0.88738 D11 -3.05995 -0.00002 0.00000 0.01578 0.01578 -3.04416 D12 1.21521 -0.00001 0.00000 0.01644 0.01644 1.23165 D13 1.23255 -0.00002 0.00000 0.01699 0.01700 1.24955 D14 -0.92133 -0.00003 0.00000 0.01409 0.01410 -0.90724 D15 -2.92935 -0.00003 0.00000 0.01475 0.01475 -2.91461 D16 -3.03891 0.00001 0.00000 0.01810 0.01810 -3.02081 D17 1.09040 -0.00001 0.00000 0.01520 0.01519 1.10559 D18 -0.91763 0.00000 0.00000 0.01585 0.01585 -0.90178 D19 0.90339 0.00002 0.00000 0.01773 0.01773 0.92112 D20 -1.21636 -0.00002 0.00000 0.01507 0.01507 -1.20129 D21 3.05870 0.00000 0.00000 0.01576 0.01576 3.07445 D22 -1.23475 0.00002 0.00000 0.01673 0.01673 -1.21802 D23 2.92869 -0.00002 0.00000 0.01407 0.01407 2.94275 D24 0.92055 -0.00001 0.00000 0.01476 0.01476 0.93531 D25 3.03605 0.00002 0.00000 0.01761 0.01761 3.05367 D26 0.91630 -0.00002 0.00000 0.01495 0.01495 0.93125 D27 -1.09183 0.00000 0.00000 0.01564 0.01564 -1.07619 D28 1.91903 0.00000 0.00000 0.00054 0.00056 1.91959 D29 -1.04456 0.00004 0.00000 0.00468 0.00471 -1.03985 D30 -2.71849 0.00003 0.00000 0.00570 0.00569 -2.71280 D31 0.60110 0.00007 0.00000 0.00984 0.00985 0.61095 D32 0.01011 0.00002 0.00000 0.00282 0.00282 0.01294 D33 -2.95348 0.00006 0.00000 0.00696 0.00698 -2.94650 D34 0.00251 -0.00003 0.00000 -0.01240 -0.01240 -0.00990 D35 2.96655 -0.00002 0.00000 -0.00882 -0.00883 2.95772 D36 -2.96325 0.00001 0.00000 -0.00828 -0.00827 -2.97152 D37 0.00079 0.00002 0.00000 -0.00470 -0.00470 -0.00390 D38 1.04186 0.00000 0.00000 0.00273 0.00270 1.04456 D39 2.94976 0.00001 0.00000 0.00499 0.00498 2.95473 D40 -0.60653 0.00005 0.00000 0.00763 0.00763 -0.59890 D41 -1.92002 0.00000 0.00000 -0.00082 -0.00084 -1.92085 D42 -0.01211 0.00000 0.00000 0.00144 0.00143 -0.01068 D43 2.71478 0.00004 0.00000 0.00408 0.00409 2.71887 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.034483 0.001800 NO RMS Displacement 0.010510 0.001200 NO Predicted change in Energy=-2.828628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399642 -0.655347 0.627551 2 6 0 0.983172 -0.647759 0.637210 3 6 0 1.705598 0.810954 -0.717414 4 6 0 0.996949 1.907728 -0.264581 5 1 0 1.527331 2.722964 0.253157 6 6 0 -0.400707 1.912322 -0.254354 7 6 0 -1.122544 0.824965 -0.707433 8 1 0 -0.918218 2.728864 0.274174 9 1 0 -2.205879 0.771497 -0.531847 10 1 0 -0.760167 0.208968 -1.544552 11 1 0 1.334691 0.194150 -1.550334 12 1 0 2.789933 0.750695 -0.549094 13 1 0 1.524085 -0.173619 1.469029 14 1 0 1.541984 -1.426971 0.097622 15 1 0 -0.957727 -0.198444 1.457588 16 1 0 -0.940998 -1.432814 0.068193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382869 0.000000 3 C 2.896723 2.117722 0.000000 4 C 3.052167 2.709968 1.382083 0.000000 5 H 3.907222 3.435895 2.151643 1.101801 0.000000 6 C 2.714900 3.043685 2.421561 1.397701 2.152217 7 C 2.120400 2.900176 2.828195 2.420898 3.398083 8 H 3.441901 3.892128 3.397946 2.152298 2.445646 9 H 2.577321 3.681173 3.916075 3.408895 4.285010 10 H 2.365386 2.921181 2.669558 2.758907 3.845072 11 H 2.910798 2.370174 1.100806 2.168774 3.112007 12 H 3.678972 2.574369 1.098975 2.152780 2.475402 13 H 2.154269 1.099690 2.404759 2.759580 3.141425 14 H 2.155491 1.100272 2.387333 3.398304 4.152874 15 H 1.099627 2.154529 3.583688 3.350013 4.020049 16 H 1.100183 2.154652 3.557547 3.876287 4.837080 6 7 8 9 10 6 C 0.000000 7 C 1.381548 0.000000 8 H 1.101772 2.151774 0.000000 9 H 2.153400 1.098774 2.477706 0.000000 10 H 2.166850 1.100699 3.111691 1.852592 0.000000 11 H 2.764650 2.673279 3.850871 3.729113 2.094919 12 H 3.408289 3.916384 4.282675 4.995885 3.726609 13 H 3.320546 3.569147 3.977051 4.336979 3.800770 14 H 3.879280 3.580369 4.832673 4.390441 3.266946 15 H 2.774230 2.400384 3.157715 2.540969 3.036093 16 H 3.403805 2.394185 4.166835 2.611314 2.308483 11 12 13 14 15 11 H 0.000000 12 H 1.852013 0.000000 13 H 3.047569 2.555298 0.000000 14 H 2.320940 2.591881 1.857948 0.000000 15 H 3.802224 4.355754 2.481963 3.099571 0.000000 16 H 3.231935 4.366761 3.102346 2.483164 1.858593 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 -1.462549 -0.684877 -0.244307 2 6 0 -1.450022 0.697849 -0.259731 3 6 0 0.387410 1.410859 0.515001 4 6 0 1.259849 0.694548 -0.282434 5 1 0 1.853266 1.219134 -1.048353 6 6 0 1.251908 -0.703111 -0.289817 7 6 0 0.379424 -1.417317 0.508528 8 1 0 1.836297 -1.226406 -1.063479 9 1 0 0.262538 -2.500335 0.364602 10 1 0 0.087730 -1.050394 1.504430 11 1 0 0.088923 1.044519 1.509222 12 1 0 0.280226 2.495510 0.374330 13 1 0 -1.284221 1.235166 -1.204781 14 1 0 -1.995287 1.262194 0.511501 15 1 0 -1.319247 -1.246414 -1.178823 16 1 0 -2.006347 -1.220678 0.547907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779610 3.8567300 2.4533268 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 142.1960817891 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) = 0.111665084216 A.U. after 12 cycles Convg = 0.5383D-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 0.000000029 0.000095718 0.000125477 2 6 0.000186086 -0.000025966 -0.000072072 3 6 0.000095444 0.000136487 -0.000038803 4 6 -0.000259011 -0.000267341 0.000347641 5 1 0.000002590 -0.000002341 0.000055283 6 6 0.000358793 0.000243361 -0.000279669 7 6 -0.000031748 -0.000359383 0.000015634 8 1 -0.000009858 0.000036427 -0.000023194 9 1 -0.000015756 0.000009802 0.000050595 10 1 -0.000083770 0.000039338 -0.000204259 11 1 -0.000132036 0.000001984 0.000127834 12 1 0.000026483 0.000059763 -0.000051631 13 1 0.000012383 -0.000063166 0.000031395 14 1 -0.000054834 0.000046065 -0.000099632 15 1 -0.000051119 0.000085329 -0.000088102 16 1 -0.000043676 -0.000036076 0.000103503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000359383 RMS 0.000137033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000229241 RMS 0.000068108 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09697 0.00085 0.00908 0.01008 0.01515 Eigenvalues --- 0.01703 0.01773 0.02067 0.02813 0.03069 Eigenvalues --- 0.03422 0.03504 0.03775 0.03969 0.04580 Eigenvalues --- 0.05043 0.05614 0.05798 0.06211 0.06992 Eigenvalues --- 0.07331 0.08354 0.08828 0.10901 0.11536 Eigenvalues --- 0.11836 0.12040 0.14591 0.34457 0.35353 Eigenvalues --- 0.39080 0.39162 0.39192 0.39463 0.41690 Eigenvalues --- 0.42161 0.42349 0.42728 0.45299 0.77040 Eigenvalues --- 0.78879 0.85581 Eigenvectors required to have negative eigenvalues: R2 R5 D8 D6 R12 1 -0.62102 -0.61442 0.17196 -0.16042 -0.11138 D30 D31 D43 R1 D40 1 0.11011 0.10958 -0.10557 0.10489 -0.10441 RFO step: Lambda0=8.192445195D-08 Lambda=-2.11689610D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01082266 RMS(Int)= 0.00006296 Iteration 2 RMS(Cart)= 0.00007822 RMS(Int)= 0.00002091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61324 0.00010 0.00000 0.00017 0.00016 2.61340 R2 4.00697 -0.00001 0.00000 -0.00254 -0.00254 4.00443 R3 2.07799 -0.00001 0.00000 0.00004 0.00004 2.07804 R4 2.07904 -0.00001 0.00000 0.00006 0.00006 2.07910 R5 4.00192 -0.00007 0.00000 0.00325 0.00324 4.00516 R6 2.07811 0.00000 0.00000 -0.00008 -0.00008 2.07804 R7 2.07921 -0.00001 0.00000 -0.00011 -0.00011 2.07910 R8 2.61176 -0.00011 0.00000 -0.00040 -0.00039 2.61137 R9 2.08022 -0.00005 0.00000 -0.00008 -0.00008 2.08014 R10 2.07676 0.00001 0.00000 -0.00015 -0.00015 2.07661 R11 2.08210 0.00003 0.00000 0.00008 0.00008 2.08218 R12 2.64127 -0.00023 0.00000 -0.00040 -0.00039 2.64089 R13 2.61075 0.00023 0.00000 0.00048 0.00049 2.61123 R14 2.08205 0.00002 0.00000 0.00007 0.00007 2.08211 R15 2.07638 0.00002 0.00000 0.00014 0.00014 2.07652 R16 2.08002 0.00011 0.00000 0.00012 0.00012 2.08014 A1 1.91929 0.00000 0.00000 -0.00067 -0.00077 1.91851 A2 2.09434 0.00003 0.00000 0.00011 0.00011 2.09445 A3 2.09378 0.00002 0.00000 0.00053 0.00054 2.09432 A4 1.58293 0.00000 0.00000 0.00342 0.00347 1.58639 A5 1.57629 -0.00004 0.00000 -0.00267 -0.00263 1.57366 A6 2.01271 -0.00004 0.00000 -0.00072 -0.00072 2.01199 A7 1.91817 -0.00001 0.00000 0.00107 0.00097 1.91914 A8 2.09383 0.00002 0.00000 0.00088 0.00088 2.09471 A9 2.09503 -0.00003 0.00000 -0.00094 -0.00094 2.09410 A10 1.58986 -0.00005 0.00000 -0.00498 -0.00494 1.58492 A11 1.57166 0.00005 0.00000 0.00273 0.00277 1.57443 A12 2.01140 0.00002 0.00000 0.00057 0.00057 2.01197 A13 1.73364 -0.00004 0.00000 0.00087 0.00083 1.73447 A14 1.55389 0.00000 0.00000 -0.00318 -0.00318 1.55071 A15 1.77302 0.00002 0.00000 0.00075 0.00078 1.77380 A16 2.11741 -0.00007 0.00000 -0.00093 -0.00093 2.11648 A17 2.09352 0.00003 0.00000 0.00062 0.00062 2.09414 A18 2.00162 0.00005 0.00000 0.00086 0.00086 2.00248 A19 2.08784 0.00000 0.00000 0.00010 0.00011 2.08794 A20 2.11499 0.00001 0.00000 0.00037 0.00036 2.11535 A21 2.06632 0.00000 0.00000 -0.00007 -0.00006 2.06626 A22 2.11470 0.00008 0.00000 0.00008 0.00006 2.11477 A23 2.06649 -0.00005 0.00000 0.00002 0.00002 2.06651 A24 2.08887 -0.00004 0.00000 -0.00044 -0.00043 2.08844 A25 1.73642 -0.00013 0.00000 -0.00274 -0.00278 1.73364 A26 1.77374 0.00004 0.00000 0.00042 0.00045 1.77419 A27 1.54668 0.00016 0.00000 0.00400 0.00400 1.55068 A28 2.09559 -0.00002 0.00000 -0.00080 -0.00079 2.09480 A29 2.11516 0.00003 0.00000 0.00061 0.00061 2.11577 A30 2.00303 -0.00003 0.00000 -0.00033 -0.00033 2.00270 D1 -0.02102 0.00013 0.00000 0.02376 0.02376 0.00274 D2 1.78408 0.00007 0.00000 0.01864 0.01863 1.80271 D3 -1.80380 0.00009 0.00000 0.02008 0.02010 -1.78371 D4 -1.81839 0.00012 0.00000 0.01984 0.01986 -1.79853 D5 -0.01329 0.00006 0.00000 0.01473 0.01473 0.00144 D6 2.68202 0.00007 0.00000 0.01617 0.01619 2.69821 D7 1.76771 0.00010 0.00000 0.02022 0.02021 1.78792 D8 -2.71038 0.00004 0.00000 0.01510 0.01508 -2.69530 D9 -0.01507 0.00005 0.00000 0.01654 0.01654 0.00147 D10 -0.88738 -0.00004 0.00000 -0.01987 -0.01987 -0.90724 D11 -3.04416 0.00001 0.00000 -0.01817 -0.01817 -3.06233 D12 1.23165 0.00001 0.00000 -0.01873 -0.01873 1.21292 D13 1.24955 -0.00001 0.00000 -0.01842 -0.01841 1.23114 D14 -0.90724 0.00004 0.00000 -0.01672 -0.01672 -0.92395 D15 -2.91461 0.00004 0.00000 -0.01728 -0.01728 -2.93188 D16 -3.02081 -0.00005 0.00000 -0.01914 -0.01914 -3.03994 D17 1.10559 0.00001 0.00000 -0.01744 -0.01744 1.08815 D18 -0.90178 0.00000 0.00000 -0.01800 -0.01800 -0.91978 D19 0.92112 -0.00004 0.00000 -0.01915 -0.01915 0.90197 D20 -1.20129 0.00003 0.00000 -0.01769 -0.01769 -1.21898 D21 3.07445 -0.00001 0.00000 -0.01793 -0.01793 3.05652 D22 -1.21802 -0.00003 0.00000 -0.01818 -0.01818 -1.23620 D23 2.94275 0.00004 0.00000 -0.01672 -0.01672 2.92603 D24 0.93531 -0.00001 0.00000 -0.01696 -0.01696 0.91835 D25 3.05367 -0.00005 0.00000 -0.01876 -0.01876 3.03491 D26 0.93125 0.00002 0.00000 -0.01730 -0.01730 0.91395 D27 -1.07619 -0.00003 0.00000 -0.01754 -0.01754 -1.09373 D28 1.91959 -0.00002 0.00000 0.00080 0.00081 1.92040 D29 -1.03985 -0.00012 0.00000 -0.00181 -0.00178 -1.04163 D30 -2.71280 -0.00007 0.00000 -0.00264 -0.00265 -2.71545 D31 0.61095 -0.00016 0.00000 -0.00526 -0.00525 0.60570 D32 0.01294 -0.00003 0.00000 -0.00092 -0.00092 0.01202 D33 -2.94650 -0.00012 0.00000 -0.00354 -0.00352 -2.95001 D34 -0.00990 0.00011 0.00000 0.00892 0.00892 -0.00098 D35 2.95772 0.00006 0.00000 0.00663 0.00662 2.96434 D36 -2.97152 0.00001 0.00000 0.00632 0.00634 -2.96518 D37 -0.00390 -0.00004 0.00000 0.00404 0.00404 0.00013 D38 1.04456 -0.00002 0.00000 -0.00037 -0.00040 1.04416 D39 2.95473 -0.00007 0.00000 -0.00201 -0.00203 2.95271 D40 -0.59890 -0.00013 0.00000 -0.00356 -0.00357 -0.60247 D41 -1.92085 0.00003 0.00000 0.00190 0.00188 -1.91897 D42 -0.01068 -0.00002 0.00000 0.00026 0.00026 -0.01042 D43 2.71887 -0.00007 0.00000 -0.00129 -0.00128 2.71758 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.035218 0.001800 NO RMS Displacement 0.010823 0.001200 NO Predicted change in Energy=-1.064142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399795 -0.649206 0.634217 2 6 0 0.983148 -0.653373 0.631153 3 6 0 1.708059 0.815377 -0.713947 4 6 0 0.994588 1.908257 -0.259900 5 1 0 1.520448 2.723001 0.263279 6 6 0 -0.402905 1.910623 -0.258230 7 6 0 -1.120430 0.820282 -0.711772 8 1 0 -0.924981 2.727075 0.266004 9 1 0 -2.204470 0.765634 -0.540490 10 1 0 -0.754159 0.203328 -1.546574 11 1 0 1.340334 0.199982 -1.549262 12 1 0 2.791923 0.757249 -0.542381 13 1 0 1.536512 -0.189408 1.460461 14 1 0 1.529403 -1.433393 0.080112 15 1 0 -0.946423 -0.180660 1.465418 16 1 0 -0.953390 -1.426619 0.086830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382952 0.000000 3 C 2.899241 2.119438 0.000000 4 C 3.047025 2.712204 1.381877 0.000000 5 H 3.898295 3.438593 2.151557 1.101841 0.000000 6 C 2.710940 3.047331 2.421449 1.397497 2.152027 7 C 2.119056 2.898301 2.828494 2.420987 3.397838 8 H 3.436666 3.898938 3.398205 2.152159 2.445435 9 H 2.576540 3.680657 3.916688 3.408561 4.283964 10 H 2.368171 2.914561 2.670279 2.760512 3.846837 11 H 2.918347 2.368545 1.100764 2.167993 3.111811 12 H 3.680973 2.576568 1.098897 2.152911 2.475867 13 H 2.154850 1.099649 2.401473 2.766500 3.148909 14 H 2.154945 1.100214 2.391530 3.401214 4.160438 15 H 1.099651 2.154692 3.576031 3.332839 3.995227 16 H 1.100214 2.155081 3.570868 3.877658 4.834289 6 7 8 9 10 6 C 0.000000 7 C 1.381805 0.000000 8 H 1.101807 2.151768 0.000000 9 H 2.153208 1.098848 2.476848 0.000000 10 H 2.167502 1.100764 3.111900 1.852510 0.000000 11 H 2.762597 2.672362 3.848772 3.728702 2.094498 12 H 3.408510 3.916526 4.283583 4.996400 3.726920 13 H 3.335472 3.577347 3.998944 4.348661 3.800483 14 H 3.876950 3.567597 4.834052 4.377519 3.246478 15 H 2.764026 2.402565 3.145469 2.549867 3.042451 16 H 3.399895 2.390446 4.157654 2.600904 2.316123 11 12 13 14 15 11 H 0.000000 12 H 1.852421 0.000000 13 H 3.041142 2.546291 0.000000 14 H 2.314848 2.603914 1.858201 0.000000 15 H 3.802952 4.345821 2.482955 3.101310 0.000000 16 H 3.253275 4.380931 3.101156 2.482812 1.858216 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 -1.456489 -0.690118 -0.252984 2 6 0 -1.455698 0.692833 -0.251182 3 6 0 0.385484 1.414248 0.511461 4 6 0 1.256272 0.697024 -0.286601 5 1 0 1.845300 1.219934 -1.057098 6 6 0 1.254225 -0.700471 -0.286452 7 6 0 0.381861 -1.414243 0.512856 8 1 0 1.841723 -1.225498 -1.056629 9 1 0 0.269233 -2.498244 0.372416 10 1 0 0.087355 -1.045393 1.507289 11 1 0 0.090675 1.049102 1.507171 12 1 0 0.275232 2.498150 0.368022 13 1 0 -1.300712 1.244092 -1.189969 14 1 0 -1.999745 1.241947 0.531734 15 1 0 -1.300755 -1.238861 -1.193123 16 1 0 -2.002243 -1.240859 0.527598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767026 3.8579722 2.4538882 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 142.1985788621 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) = 0.111654974344 A.U. after 12 cycles Convg = 0.9111D-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 0.000054640 0.000006458 0.000025618 2 6 -0.000032717 0.000015230 0.000022544 3 6 -0.000013360 0.000007249 -0.000031756 4 6 0.000015082 -0.000032533 0.000089353 5 1 -0.000000254 0.000009109 0.000013793 6 6 0.000062022 0.000032841 -0.000076836 7 6 -0.000012601 -0.000060053 -0.000013516 8 1 -0.000003387 0.000009487 0.000002798 9 1 -0.000007258 0.000004577 0.000029361 10 1 -0.000030375 -0.000001566 -0.000043999 11 1 -0.000027160 0.000011340 0.000011998 12 1 0.000006817 0.000002788 -0.000012914 13 1 -0.000019216 -0.000001770 -0.000001100 14 1 0.000005622 0.000006184 -0.000000182 15 1 -0.000001087 -0.000010066 -0.000006858 16 1 0.000003231 0.000000725 -0.000008304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089353 RMS 0.000027713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052850 RMS 0.000014796 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09638 0.00173 0.00906 0.01184 0.01529 Eigenvalues --- 0.01707 0.01828 0.02155 0.02907 0.03060 Eigenvalues --- 0.03426 0.03502 0.03775 0.03973 0.04606 Eigenvalues --- 0.05060 0.05632 0.05791 0.06256 0.06989 Eigenvalues --- 0.07336 0.08343 0.08836 0.10920 0.11548 Eigenvalues --- 0.11845 0.12091 0.14644 0.34466 0.35357 Eigenvalues --- 0.39081 0.39163 0.39197 0.39466 0.41695 Eigenvalues --- 0.42163 0.42351 0.42730 0.45339 0.77114 Eigenvalues --- 0.78897 0.85646 Eigenvectors required to have negative eigenvalues: R2 R5 D8 D6 R12 1 0.62200 0.61287 -0.17351 0.16090 0.11098 D30 D31 D40 R1 D43 1 -0.10782 -0.10760 0.10524 -0.10417 0.10417 RFO step: Lambda0=1.713832756D-10 Lambda=-6.63973945D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00139756 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61340 -0.00005 0.00000 -0.00003 -0.00003 2.61337 R2 4.00443 0.00001 0.00000 0.00045 0.00045 4.00488 R3 2.07804 -0.00001 0.00000 -0.00002 -0.00002 2.07802 R4 2.07910 0.00000 0.00000 0.00000 0.00000 2.07911 R5 4.00516 0.00000 0.00000 -0.00039 -0.00039 4.00477 R6 2.07804 -0.00001 0.00000 -0.00002 -0.00002 2.07802 R7 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R8 2.61137 -0.00002 0.00000 -0.00006 -0.00006 2.61131 R9 2.08014 -0.00001 0.00000 0.00001 0.00001 2.08015 R10 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07659 R11 2.08218 0.00001 0.00000 0.00000 0.00000 2.08217 R12 2.64089 -0.00002 0.00000 -0.00004 -0.00004 2.64085 R13 2.61123 0.00005 0.00000 0.00010 0.00010 2.61133 R14 2.08211 0.00001 0.00000 0.00007 0.00007 2.08218 R15 2.07652 0.00001 0.00000 0.00007 0.00007 2.07659 R16 2.08014 0.00002 0.00000 0.00000 0.00000 2.08014 A1 1.91851 0.00001 0.00000 0.00030 0.00030 1.91881 A2 2.09445 -0.00001 0.00000 0.00017 0.00017 2.09462 A3 2.09432 0.00001 0.00000 -0.00011 -0.00011 2.09421 A4 1.58639 0.00001 0.00000 -0.00063 -0.00063 1.58576 A5 1.57366 -0.00002 0.00000 0.00023 0.00023 1.57389 A6 2.01199 0.00000 0.00000 -0.00002 -0.00002 2.01197 A7 1.91914 0.00001 0.00000 -0.00031 -0.00031 1.91883 A8 2.09471 0.00000 0.00000 -0.00013 -0.00013 2.09459 A9 2.09410 -0.00001 0.00000 0.00012 0.00012 2.09421 A10 1.58492 -0.00001 0.00000 0.00081 0.00081 1.58573 A11 1.57443 0.00000 0.00000 -0.00048 -0.00048 1.57395 A12 2.01197 0.00000 0.00000 0.00001 0.00001 2.01198 A13 1.73447 -0.00001 0.00000 -0.00067 -0.00067 1.73380 A14 1.55071 0.00001 0.00000 0.00040 0.00040 1.55112 A15 1.77380 0.00000 0.00000 0.00010 0.00010 1.77390 A16 2.11648 0.00000 0.00000 -0.00026 -0.00026 2.11622 A17 2.09414 0.00000 0.00000 0.00021 0.00021 2.09435 A18 2.00248 0.00001 0.00000 0.00013 0.00013 2.00260 A19 2.08794 0.00002 0.00000 0.00031 0.00031 2.08825 A20 2.11535 -0.00002 0.00000 -0.00034 -0.00034 2.11501 A21 2.06626 0.00000 0.00000 0.00013 0.00013 2.06638 A22 2.11477 0.00003 0.00000 0.00031 0.00031 2.11508 A23 2.06651 -0.00002 0.00000 -0.00016 -0.00016 2.06635 A24 2.08844 -0.00001 0.00000 -0.00025 -0.00025 2.08819 A25 1.73364 -0.00003 0.00000 0.00016 0.00016 1.73379 A26 1.77419 0.00000 0.00000 -0.00020 -0.00020 1.77399 A27 1.55068 0.00003 0.00000 0.00036 0.00036 1.55104 A28 2.09480 0.00000 0.00000 -0.00045 -0.00045 2.09435 A29 2.11577 0.00001 0.00000 0.00039 0.00039 2.11616 A30 2.00270 -0.00001 0.00000 -0.00004 -0.00004 2.00265 D1 0.00274 0.00002 0.00000 -0.00274 -0.00274 0.00000 D2 1.80271 0.00002 0.00000 -0.00199 -0.00199 1.80072 D3 -1.78371 0.00001 0.00000 -0.00199 -0.00199 -1.78569 D4 -1.79853 0.00000 0.00000 -0.00222 -0.00222 -1.80075 D5 0.00144 0.00000 0.00000 -0.00148 -0.00148 -0.00004 D6 2.69821 0.00000 0.00000 -0.00147 -0.00147 2.69674 D7 1.78792 0.00001 0.00000 -0.00231 -0.00231 1.78561 D8 -2.69530 0.00000 0.00000 -0.00156 -0.00156 -2.69686 D9 0.00147 0.00000 0.00000 -0.00156 -0.00156 -0.00009 D10 -0.90724 0.00000 0.00000 0.00249 0.00249 -0.90475 D11 -3.06233 0.00001 0.00000 0.00298 0.00298 -3.05936 D12 1.21292 0.00001 0.00000 0.00296 0.00296 1.21588 D13 1.23114 0.00000 0.00000 0.00246 0.00246 1.23360 D14 -0.92395 0.00001 0.00000 0.00295 0.00295 -0.92100 D15 -2.93188 0.00001 0.00000 0.00293 0.00293 -2.92895 D16 -3.03994 0.00000 0.00000 0.00244 0.00244 -3.03750 D17 1.08815 0.00001 0.00000 0.00293 0.00293 1.09108 D18 -0.91978 0.00001 0.00000 0.00291 0.00291 -0.91687 D19 0.90197 0.00001 0.00000 0.00284 0.00284 0.90481 D20 -1.21898 0.00002 0.00000 0.00308 0.00308 -1.21590 D21 3.05652 0.00001 0.00000 0.00286 0.00286 3.05938 D22 -1.23620 0.00001 0.00000 0.00269 0.00269 -1.23351 D23 2.92603 0.00002 0.00000 0.00294 0.00294 2.92897 D24 0.91835 0.00001 0.00000 0.00271 0.00271 0.92106 D25 3.03491 0.00001 0.00000 0.00269 0.00269 3.03759 D26 0.91395 0.00001 0.00000 0.00293 0.00293 0.91689 D27 -1.09373 0.00000 0.00000 0.00271 0.00271 -1.09102 D28 1.92040 -0.00001 0.00000 -0.00093 -0.00093 1.91947 D29 -1.04163 -0.00002 0.00000 -0.00156 -0.00156 -1.04320 D30 -2.71545 -0.00001 0.00000 -0.00092 -0.00092 -2.71637 D31 0.60570 -0.00002 0.00000 -0.00156 -0.00156 0.60415 D32 0.01202 0.00000 0.00000 -0.00069 -0.00069 0.01133 D33 -2.95001 -0.00002 0.00000 -0.00132 -0.00132 -2.95133 D34 -0.00098 0.00002 0.00000 0.00107 0.00107 0.00010 D35 2.96434 0.00001 0.00000 0.00042 0.00042 2.96475 D36 -2.96518 0.00001 0.00000 0.00043 0.00043 -2.96475 D37 0.00013 -0.00001 0.00000 -0.00023 -0.00023 -0.00010 D38 1.04416 -0.00001 0.00000 -0.00111 -0.00111 1.04305 D39 2.95271 -0.00003 0.00000 -0.00141 -0.00141 2.95129 D40 -0.60247 -0.00003 0.00000 -0.00172 -0.00172 -0.60419 D41 -1.91897 0.00001 0.00000 -0.00045 -0.00045 -1.91943 D42 -0.01042 -0.00001 0.00000 -0.00076 -0.00076 -0.01118 D43 2.71758 -0.00001 0.00000 -0.00106 -0.00106 2.71652 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004247 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-3.319055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399519 -0.649759 0.633487 2 6 0 0.983413 -0.652560 0.632090 3 6 0 1.707795 0.814860 -0.714424 4 6 0 0.995015 1.907857 -0.259671 5 1 0 1.521153 2.722314 0.263672 6 6 0 -0.402457 1.910713 -0.258345 7 6 0 -1.120646 0.820636 -0.711622 8 1 0 -0.924235 2.727279 0.266082 9 1 0 -2.204544 0.766542 -0.539052 10 1 0 -0.755794 0.203863 -1.547181 11 1 0 1.338811 0.199630 -1.549309 12 1 0 2.791799 0.756270 -0.543976 13 1 0 1.535196 -0.187357 1.461748 14 1 0 1.531217 -1.432423 0.082360 15 1 0 -0.947764 -0.182367 1.464257 16 1 0 -0.951581 -1.427348 0.084800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382936 0.000000 3 C 2.898749 2.119234 0.000000 4 C 3.046942 2.711292 1.381846 0.000000 5 H 3.898284 3.437247 2.151717 1.101839 0.000000 6 C 2.711345 3.046946 2.421170 1.397475 2.152086 7 C 2.119293 2.898781 2.828448 2.421225 3.398041 8 H 3.437252 3.898255 3.397988 2.152067 2.445394 9 H 2.576601 3.680829 3.916566 3.408495 4.283717 10 H 2.368737 2.916766 2.671342 2.761632 3.847891 11 H 2.916822 2.368763 1.100767 2.167810 3.111925 12 H 3.680740 2.576469 1.098886 2.153002 2.476321 13 H 2.154751 1.099640 2.402073 2.764959 3.146707 14 H 2.155005 1.100218 2.390884 3.400289 4.158703 15 H 1.099639 2.154769 3.576745 3.333970 3.996765 16 H 1.100216 2.155001 3.569109 3.877047 4.833850 6 7 8 9 10 6 C 0.000000 7 C 1.381855 0.000000 8 H 1.101842 2.151690 0.000000 9 H 2.153008 1.098882 2.476272 0.000000 10 H 2.167783 1.100765 3.111900 1.852514 0.000000 11 H 2.761595 2.671385 3.847860 3.727919 2.094610 12 H 3.408460 3.916564 4.283688 4.996357 3.727867 13 H 3.333935 3.576742 3.996689 4.347273 3.802018 14 H 3.877078 3.569182 4.833852 4.379214 3.250116 15 H 2.765087 2.402156 3.146780 2.548171 3.042168 16 H 3.400286 2.390879 4.158671 2.602358 2.315717 11 12 13 14 15 11 H 0.000000 12 H 1.852489 0.000000 13 H 3.042169 2.548021 0.000000 14 H 2.315807 2.602256 1.858202 0.000000 15 H 3.802095 4.347226 2.482966 3.101230 0.000000 16 H 3.250118 4.379092 3.101230 2.482805 1.858196 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 -1.455967 -0.691573 -0.252102 2 6 0 -1.456054 0.691362 -0.252073 3 6 0 0.383603 1.414230 0.512306 4 6 0 1.255007 0.698852 -0.286684 5 1 0 1.843029 1.222863 -1.057198 6 6 0 1.255149 -0.698624 -0.286641 7 6 0 0.383844 -1.414218 0.512282 8 1 0 1.843216 -1.222531 -1.057196 9 1 0 0.272535 -2.498182 0.370248 10 1 0 0.089441 -1.047313 1.507466 11 1 0 0.089322 1.047298 1.507518 12 1 0 0.272033 2.498175 0.370290 13 1 0 -1.300756 1.241393 -1.191519 14 1 0 -2.000952 1.241249 0.529714 15 1 0 -1.300636 -1.241573 -1.191559 16 1 0 -2.000728 -1.241556 0.529710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764692 3.8582973 2.4541457 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 142.1995805420 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) = 0.111654649361 A.U. after 11 cycles Convg = 0.3837D-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 0.000019602 0.000003681 -0.000002525 2 6 -0.000022469 0.000003892 0.000003433 3 6 0.000025215 -0.000018104 -0.000001151 4 6 -0.000015945 0.000014167 -0.000013642 5 1 0.000000139 -0.000003339 0.000004649 6 6 -0.000001836 0.000009327 0.000010128 7 6 -0.000001207 -0.000004618 -0.000002243 8 1 -0.000000165 0.000000849 0.000000408 9 1 -0.000002502 -0.000004095 0.000001577 10 1 -0.000000697 -0.000000049 -0.000000326 11 1 -0.000004338 0.000002160 0.000002513 12 1 0.000003467 -0.000001288 0.000000212 13 1 -0.000005427 -0.000003306 0.000000979 14 1 -0.000000099 0.000001741 -0.000001997 15 1 0.000006918 -0.000000091 -0.000001658 16 1 -0.000000656 -0.000000927 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025215 RMS 0.000007861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023195 RMS 0.000004369 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09628 0.00158 0.00894 0.01155 0.01525 Eigenvalues --- 0.01721 0.01837 0.02155 0.02921 0.03067 Eigenvalues --- 0.03425 0.03503 0.03772 0.03985 0.04620 Eigenvalues --- 0.05069 0.05632 0.05787 0.06266 0.06992 Eigenvalues --- 0.07337 0.08333 0.08835 0.10930 0.11555 Eigenvalues --- 0.11850 0.12099 0.14656 0.34467 0.35357 Eigenvalues --- 0.39081 0.39163 0.39198 0.39464 0.41696 Eigenvalues --- 0.42163 0.42351 0.42732 0.45347 0.77114 Eigenvalues --- 0.78889 0.85613 Eigenvectors required to have negative eigenvalues: R2 R5 D8 D6 R12 1 -0.62309 -0.61146 0.17223 -0.16347 -0.11104 D31 D30 R1 D40 D43 1 0.10970 0.10844 0.10399 -0.10275 -0.10115 RFO step: Lambda0=5.589230467D-11 Lambda=-1.07661047D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008194 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61337 -0.00002 0.00000 -0.00003 -0.00003 2.61334 R2 4.00488 0.00000 0.00000 -0.00005 -0.00005 4.00483 R3 2.07802 0.00000 0.00000 0.00000 0.00000 2.07801 R4 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R5 4.00477 0.00000 0.00000 0.00006 0.00006 4.00483 R6 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R7 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R8 2.61131 0.00002 0.00000 0.00003 0.00003 2.61134 R9 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R11 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R12 2.64085 0.00000 0.00000 0.00001 0.00001 2.64085 R13 2.61133 0.00001 0.00000 0.00000 0.00000 2.61133 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R15 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R16 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 A1 1.91881 0.00001 0.00000 0.00005 0.00005 1.91886 A2 2.09462 0.00000 0.00000 -0.00005 -0.00005 2.09457 A3 2.09421 0.00000 0.00000 0.00004 0.00004 2.09425 A4 1.58576 0.00000 0.00000 -0.00007 -0.00007 1.58569 A5 1.57389 0.00000 0.00000 0.00002 0.00002 1.57391 A6 2.01197 0.00000 0.00000 0.00001 0.00001 2.01198 A7 1.91883 0.00000 0.00000 0.00002 0.00002 1.91886 A8 2.09459 0.00000 0.00000 -0.00003 -0.00003 2.09455 A9 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A10 1.58573 0.00000 0.00000 0.00004 0.00004 1.58577 A11 1.57395 0.00000 0.00000 -0.00009 -0.00009 1.57386 A12 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A13 1.73380 -0.00001 0.00000 -0.00002 -0.00002 1.73378 A14 1.55112 0.00000 0.00000 -0.00008 -0.00008 1.55104 A15 1.77390 0.00000 0.00000 0.00007 0.00007 1.77397 A16 2.11622 0.00000 0.00000 -0.00011 -0.00011 2.11611 A17 2.09435 0.00000 0.00000 0.00005 0.00005 2.09439 A18 2.00260 0.00000 0.00000 0.00007 0.00007 2.00267 A19 2.08825 0.00000 0.00000 -0.00008 -0.00008 2.08817 A20 2.11501 0.00001 0.00000 0.00010 0.00010 2.11511 A21 2.06638 0.00000 0.00000 -0.00005 -0.00005 2.06633 A22 2.11508 0.00000 0.00000 0.00000 0.00000 2.11507 A23 2.06635 0.00000 0.00000 0.00000 0.00000 2.06634 A24 2.08819 0.00000 0.00000 0.00002 0.00002 2.08820 A25 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A26 1.77399 0.00000 0.00000 -0.00006 -0.00006 1.77393 A27 1.55104 0.00000 0.00000 0.00004 0.00004 1.55108 A28 2.09435 0.00000 0.00000 0.00002 0.00002 2.09437 A29 2.11616 0.00000 0.00000 0.00000 0.00000 2.11616 A30 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00264 D1 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00013 D2 1.80072 0.00000 0.00000 -0.00008 -0.00008 1.80064 D3 -1.78569 0.00000 0.00000 -0.00005 -0.00005 -1.78574 D4 -1.80075 0.00000 0.00000 -0.00006 -0.00006 -1.80081 D5 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D6 2.69674 0.00000 0.00000 0.00003 0.00003 2.69676 D7 1.78561 0.00000 0.00000 -0.00006 -0.00006 1.78554 D8 -2.69686 0.00000 0.00000 -0.00001 -0.00001 -2.69687 D9 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D10 -0.90475 0.00000 0.00000 0.00013 0.00013 -0.90462 D11 -3.05936 0.00000 0.00000 0.00013 0.00013 -3.05922 D12 1.21588 0.00000 0.00000 0.00014 0.00014 1.21602 D13 1.23360 0.00000 0.00000 0.00006 0.00006 1.23366 D14 -0.92100 0.00000 0.00000 0.00006 0.00006 -0.92094 D15 -2.92895 0.00000 0.00000 0.00007 0.00007 -2.92888 D16 -3.03750 0.00000 0.00000 0.00007 0.00007 -3.03743 D17 1.09108 0.00000 0.00000 0.00007 0.00007 1.09115 D18 -0.91687 0.00000 0.00000 0.00008 0.00008 -0.91679 D19 0.90481 0.00000 0.00000 0.00000 0.00000 0.90481 D20 -1.21590 0.00000 0.00000 0.00013 0.00013 -1.21577 D21 3.05938 0.00000 0.00000 0.00007 0.00007 3.05945 D22 -1.23351 0.00000 0.00000 0.00001 0.00001 -1.23350 D23 2.92897 0.00000 0.00000 0.00014 0.00014 2.92911 D24 0.92106 0.00000 0.00000 0.00007 0.00007 0.92114 D25 3.03759 0.00000 0.00000 0.00000 0.00000 3.03759 D26 0.91689 0.00000 0.00000 0.00013 0.00013 0.91701 D27 -1.09102 0.00000 0.00000 0.00007 0.00007 -1.09096 D28 1.91947 0.00000 0.00000 -0.00004 -0.00004 1.91943 D29 -1.04320 0.00001 0.00000 0.00019 0.00019 -1.04300 D30 -2.71637 0.00000 0.00000 -0.00017 -0.00017 -2.71654 D31 0.60415 0.00000 0.00000 0.00006 0.00006 0.60421 D32 0.01133 0.00000 0.00000 -0.00013 -0.00013 0.01120 D33 -2.95133 0.00000 0.00000 0.00010 0.00010 -2.95123 D34 0.00010 0.00000 0.00000 -0.00021 -0.00021 -0.00011 D35 2.96475 0.00000 0.00000 -0.00015 -0.00015 2.96460 D36 -2.96475 0.00000 0.00000 0.00002 0.00002 -2.96473 D37 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 D38 1.04305 0.00000 0.00000 0.00006 0.00006 1.04311 D39 2.95129 0.00000 0.00000 0.00000 0.00000 2.95129 D40 -0.60419 0.00000 0.00000 0.00001 0.00001 -0.60418 D41 -1.91943 0.00000 0.00000 0.00001 0.00001 -1.91942 D42 -0.01118 0.00000 0.00000 -0.00006 -0.00006 -0.01124 D43 2.71652 0.00000 0.00000 -0.00005 -0.00005 2.71648 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-5.355138D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 -DE/DX = 0.0 ! ! R2 R(1,7) 2.1193 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1192 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1008 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3819 -DE/DX = 0.0 ! ! R14 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(7,10) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.9397 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.0126 -DE/DX = 0.0 ! ! A3 A(2,1,16) 119.9894 -DE/DX = 0.0 ! ! A4 A(7,1,15) 90.8574 -DE/DX = 0.0 ! ! A5 A(7,1,16) 90.1772 -DE/DX = 0.0 ! ! A6 A(15,1,16) 115.2775 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.941 -DE/DX = 0.0 ! ! A8 A(1,2,13) 120.0109 -DE/DX = 0.0 ! ! A9 A(1,2,14) 119.9897 -DE/DX = 0.0 ! ! A10 A(3,2,13) 90.8556 -DE/DX = 0.0 ! ! A11 A(3,2,14) 90.1806 -DE/DX = 0.0 ! ! A12 A(13,2,14) 115.2778 -DE/DX = 0.0 ! ! A13 A(2,3,4) 99.3392 -DE/DX = 0.0 ! ! A14 A(2,3,11) 88.8726 -DE/DX = 0.0 ! ! A15 A(2,3,12) 101.637 -DE/DX = 0.0 ! ! A16 A(4,3,11) 121.2502 -DE/DX = 0.0 ! ! A17 A(4,3,12) 119.9973 -DE/DX = 0.0 ! ! A18 A(11,3,12) 114.7406 -DE/DX = 0.0 ! ! A19 A(3,4,5) 119.648 -DE/DX = 0.0 ! ! A20 A(3,4,6) 121.1811 -DE/DX = 0.0 ! ! A21 A(5,4,6) 118.3949 -DE/DX = 0.0 ! ! A22 A(4,6,7) 121.185 -DE/DX = 0.0 ! ! A23 A(4,6,8) 118.3929 -DE/DX = 0.0 ! ! A24 A(7,6,8) 119.6444 -DE/DX = 0.0 ! ! A25 A(1,7,6) 99.339 -DE/DX = 0.0 ! ! A26 A(1,7,9) 101.6423 -DE/DX = 0.0 ! ! A27 A(1,7,10) 88.868 -DE/DX = 0.0 ! ! A28 A(6,7,9) 119.9974 -DE/DX = 0.0 ! ! A29 A(6,7,10) 121.247 -DE/DX = 0.0 ! ! A30 A(9,7,10) 114.7435 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(7,1,2,13) 103.1737 -DE/DX = 0.0 ! ! D3 D(7,1,2,14) -102.3125 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -103.1756 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -0.002 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) 154.5117 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 102.3078 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) -154.5186 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) -0.0049 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) -51.8386 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -175.2883 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 69.6647 -DE/DX = 0.0 ! ! D13 D(15,1,7,6) 70.6802 -DE/DX = 0.0 ! ! D14 D(15,1,7,9) -52.7695 -DE/DX = 0.0 ! ! D15 D(15,1,7,10) -167.8164 -DE/DX = 0.0 ! ! D16 D(16,1,7,6) -174.0362 -DE/DX = 0.0 ! ! D17 D(16,1,7,9) 62.5142 -DE/DX = 0.0 ! ! D18 D(16,1,7,10) -52.5328 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 51.8417 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) -69.6659 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) 175.2895 -DE/DX = 0.0 ! ! D22 D(13,2,3,4) -70.6748 -DE/DX = 0.0 ! ! D23 D(13,2,3,11) 167.8176 -DE/DX = 0.0 ! ! D24 D(13,2,3,12) 52.773 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 174.0412 -DE/DX = 0.0 ! ! D26 D(14,2,3,11) 52.5336 -DE/DX = 0.0 ! ! D27 D(14,2,3,12) -62.511 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 109.9775 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -59.7708 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) -155.6367 -DE/DX = 0.0 ! ! D31 D(11,3,4,6) 34.615 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 0.6493 -DE/DX = 0.0 ! ! D33 D(12,3,4,6) -169.099 -DE/DX = 0.0 ! ! D34 D(3,4,6,7) 0.0055 -DE/DX = 0.0 ! ! D35 D(3,4,6,8) 169.8677 -DE/DX = 0.0 ! ! D36 D(5,4,6,7) -169.8678 -DE/DX = 0.0 ! ! D37 D(5,4,6,8) -0.0055 -DE/DX = 0.0 ! ! D38 D(4,6,7,1) 59.7623 -DE/DX = 0.0 ! ! D39 D(4,6,7,9) 169.0967 -DE/DX = 0.0 ! ! D40 D(4,6,7,10) -34.6173 -DE/DX = 0.0 ! ! D41 D(8,6,7,1) -109.975 -DE/DX = 0.0 ! ! D42 D(8,6,7,9) -0.6406 -DE/DX = 0.0 ! ! D43 D(8,6,7,10) 155.6454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399519 -0.649759 0.633487 2 6 0 0.983413 -0.652560 0.632090 3 6 0 1.707795 0.814860 -0.714424 4 6 0 0.995015 1.907857 -0.259671 5 1 0 1.521153 2.722314 0.263672 6 6 0 -0.402457 1.910713 -0.258345 7 6 0 -1.120646 0.820636 -0.711622 8 1 0 -0.924235 2.727279 0.266082 9 1 0 -2.204544 0.766542 -0.539052 10 1 0 -0.755794 0.203863 -1.547181 11 1 0 1.338811 0.199630 -1.549309 12 1 0 2.791799 0.756270 -0.543976 13 1 0 1.535196 -0.187357 1.461748 14 1 0 1.531217 -1.432423 0.082360 15 1 0 -0.947764 -0.182367 1.464257 16 1 0 -0.951581 -1.427348 0.084800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382936 0.000000 3 C 2.898749 2.119234 0.000000 4 C 3.046942 2.711292 1.381846 0.000000 5 H 3.898284 3.437247 2.151717 1.101839 0.000000 6 C 2.711345 3.046946 2.421170 1.397475 2.152086 7 C 2.119293 2.898781 2.828448 2.421225 3.398041 8 H 3.437252 3.898255 3.397988 2.152067 2.445394 9 H 2.576601 3.680829 3.916566 3.408495 4.283717 10 H 2.368737 2.916766 2.671342 2.761632 3.847891 11 H 2.916822 2.368763 1.100767 2.167810 3.111925 12 H 3.680740 2.576469 1.098886 2.153002 2.476321 13 H 2.154751 1.099640 2.402073 2.764959 3.146707 14 H 2.155005 1.100218 2.390884 3.400289 4.158703 15 H 1.099639 2.154769 3.576745 3.333970 3.996765 16 H 1.100216 2.155001 3.569109 3.877047 4.833850 6 7 8 9 10 6 C 0.000000 7 C 1.381855 0.000000 8 H 1.101842 2.151690 0.000000 9 H 2.153008 1.098882 2.476272 0.000000 10 H 2.167783 1.100765 3.111900 1.852514 0.000000 11 H 2.761595 2.671385 3.847860 3.727919 2.094610 12 H 3.408460 3.916564 4.283688 4.996357 3.727867 13 H 3.333935 3.576742 3.996689 4.347273 3.802018 14 H 3.877078 3.569182 4.833852 4.379214 3.250116 15 H 2.765087 2.402156 3.146780 2.548171 3.042168 16 H 3.400286 2.390879 4.158671 2.602358 2.315717 11 12 13 14 15 11 H 0.000000 12 H 1.852489 0.000000 13 H 3.042169 2.548021 0.000000 14 H 2.315807 2.602256 1.858202 0.000000 15 H 3.802095 4.347226 2.482966 3.101230 0.000000 16 H 3.250118 4.379092 3.101230 2.482805 1.858196 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 -1.455967 -0.691573 -0.252102 2 6 0 -1.456054 0.691362 -0.252073 3 6 0 0.383603 1.414230 0.512306 4 6 0 1.255007 0.698852 -0.286684 5 1 0 1.843029 1.222863 -1.057198 6 6 0 1.255149 -0.698624 -0.286641 7 6 0 0.383844 -1.414218 0.512282 8 1 0 1.843216 -1.222531 -1.057196 9 1 0 0.272535 -2.498182 0.370248 10 1 0 0.089441 -1.047313 1.507466 11 1 0 0.089322 1.047298 1.507518 12 1 0 0.272033 2.498175 0.370290 13 1 0 -1.300756 1.241393 -1.191519 14 1 0 -2.000952 1.241249 0.529714 15 1 0 -1.300636 -1.241573 -1.191559 16 1 0 -2.000728 -1.241556 0.529710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764692 3.8582973 2.4541457 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17079 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169135 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165123 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878530 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165123 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169145 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897617 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890067 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891994 0.000000 0.000000 0.000000 14 H 0.000000 0.895380 0.000000 0.000000 15 H 0.000000 0.000000 0.891991 0.000000 16 H 0.000000 0.000000 0.000000 0.895384 Mulliken atomic charges: 1 1 C -0.212134 2 C -0.212137 3 C -0.169135 4 C -0.165123 5 H 0.121470 6 C -0.165123 7 C -0.169145 8 H 0.121456 9 H 0.102383 10 H 0.109929 11 H 0.109933 12 H 0.102374 13 H 0.108006 14 H 0.104620 15 H 0.108009 16 H 0.104616 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000492 2 C 0.000489 3 C 0.043173 4 C -0.043654 6 C -0.043666 7 C 0.043167 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= 0.0000 Z= 0.1267 Tot= 0.5604 N-N= 1.421995805420D+02 E-N=-2.403668453217D+02 KE=-2.140087350922D+01 1|1|UNPC-CHWS-123|FTS|RAM1|ZDO|C6H10|YC5410|07-Feb-2013|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||TS opt||0,1|C,-0.3995188081 ,-0.6497589176,0.6334869534|C,0.983413494,-0.652559504,0.6320903504|C, 1.7077949936,0.814860015,-0.7144244501|C,0.9950154368,1.9078570413,-0. 2596706716|H,1.5211533502,2.722313632,0.2636724829|C,-0.4024565125,1.9 107134386,-0.2583452682|C,-1.1206457669,0.8206358108,-0.7116217615|H,- 0.9242349208,2.7272793808,0.2660818795|H,-2.2045444137,0.7665424165,-0 .5390521704|H,-0.7557936745,0.2038633699,-1.5471807314|H,1.3388112221, 0.1996304827,-1.5493087991|H,2.7917994311,0.7562696509,-0.5439757353|H ,1.5351960861,-0.1873573992,1.4617479778|H,1.5312173798,-1.4324226676, 0.0823600191|H,-0.9477638281,-0.1823673112,1.4642570556|H,-0.951581229 1,-1.4273483389,0.0848000288||Version=EM64W-G09RevC.01|State=1-A|HF=0. 1116546|RMSD=3.837e-009|RMSF=7.861e-006|Dipole=-0.0003992,-0.218896,0. 0263794|PG=C01 [X(C6H10)]||@ NO MATTER HOW THIN YOU SLICE IT, IT'S STILL BALONEY -- ALFRED E. SMITH Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 17:29:51 2013. 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: H:\homework\lab\3rd year\Computational\Mod 3\datransitionstate.chk ------ TS opt ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3995188081,-0.6497589176,0.6334869534 C,0,0.983413494,-0.652559504,0.6320903504 C,0,1.7077949936,0.814860015,-0.7144244501 C,0,0.9950154368,1.9078570413,-0.2596706716 H,0,1.5211533502,2.722313632,0.2636724829 C,0,-0.4024565125,1.9107134386,-0.2583452682 C,0,-1.1206457669,0.8206358108,-0.7116217615 H,0,-0.9242349208,2.7272793808,0.2660818795 H,0,-2.2045444137,0.7665424165,-0.5390521704 H,0,-0.7557936745,0.2038633699,-1.5471807314 H,0,1.3388112221,0.1996304827,-1.5493087991 H,0,2.7917994311,0.7562696509,-0.5439757353 H,0,1.5351960861,-0.1873573992,1.4617479778 H,0,1.5312173798,-1.4324226676,0.0823600191 H,0,-0.9477638281,-0.1823673112,1.4642570556 H,0,-0.9515812291,-1.4273483389,0.0848000288 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.1193 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0996 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1002 calculate D2E/DX2 analytically ! ! R5 R(2,3) 2.1192 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1002 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3975 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3819 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.1018 calculate D2E/DX2 analytically ! ! R15 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.9397 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.0126 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 119.9894 calculate D2E/DX2 analytically ! ! A4 A(7,1,15) 90.8574 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 90.1772 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 115.2775 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.941 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 120.0109 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 119.9897 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 90.8556 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 90.1806 calculate D2E/DX2 analytically ! ! A12 A(13,2,14) 115.2778 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 99.3392 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 88.8726 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 101.637 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 121.2502 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 119.9973 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 114.7406 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 119.648 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 121.1811 calculate D2E/DX2 analytically ! ! A21 A(5,4,6) 118.3949 calculate D2E/DX2 analytically ! ! A22 A(4,6,7) 121.185 calculate D2E/DX2 analytically ! ! A23 A(4,6,8) 118.3929 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 119.6444 calculate D2E/DX2 analytically ! ! A25 A(1,7,6) 99.339 calculate D2E/DX2 analytically ! ! A26 A(1,7,9) 101.6423 calculate D2E/DX2 analytically ! ! A27 A(1,7,10) 88.868 calculate D2E/DX2 analytically ! ! A28 A(6,7,9) 119.9974 calculate D2E/DX2 analytically ! ! A29 A(6,7,10) 121.247 calculate D2E/DX2 analytically ! ! A30 A(9,7,10) 114.7435 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,13) 103.1737 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,14) -102.3125 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -103.1756 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,13) -0.002 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,14) 154.5117 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 102.3078 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,13) -154.5186 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,14) -0.0049 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,6) -51.8386 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) -175.2883 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) 69.6647 calculate D2E/DX2 analytically ! ! D13 D(15,1,7,6) 70.6802 calculate D2E/DX2 analytically ! ! D14 D(15,1,7,9) -52.7695 calculate D2E/DX2 analytically ! ! D15 D(15,1,7,10) -167.8164 calculate D2E/DX2 analytically ! ! D16 D(16,1,7,6) -174.0362 calculate D2E/DX2 analytically ! ! D17 D(16,1,7,9) 62.5142 calculate D2E/DX2 analytically ! ! D18 D(16,1,7,10) -52.5328 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 51.8417 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,11) -69.6659 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,12) 175.2895 calculate D2E/DX2 analytically ! ! D22 D(13,2,3,4) -70.6748 calculate D2E/DX2 analytically ! ! D23 D(13,2,3,11) 167.8176 calculate D2E/DX2 analytically ! ! D24 D(13,2,3,12) 52.773 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) 174.0412 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,11) 52.5336 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,12) -62.511 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 109.9775 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,6) -59.7708 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,5) -155.6367 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,6) 34.615 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) 0.6493 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,6) -169.099 calculate D2E/DX2 analytically ! ! D34 D(3,4,6,7) 0.0055 calculate D2E/DX2 analytically ! ! D35 D(3,4,6,8) 169.8677 calculate D2E/DX2 analytically ! ! D36 D(5,4,6,7) -169.8678 calculate D2E/DX2 analytically ! ! D37 D(5,4,6,8) -0.0055 calculate D2E/DX2 analytically ! ! D38 D(4,6,7,1) 59.7623 calculate D2E/DX2 analytically ! ! D39 D(4,6,7,9) 169.0967 calculate D2E/DX2 analytically ! ! D40 D(4,6,7,10) -34.6173 calculate D2E/DX2 analytically ! ! D41 D(8,6,7,1) -109.975 calculate D2E/DX2 analytically ! ! D42 D(8,6,7,9) -0.6406 calculate D2E/DX2 analytically ! ! D43 D(8,6,7,10) 155.6454 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 -0.399519 -0.649759 0.633487 2 6 0 0.983413 -0.652560 0.632090 3 6 0 1.707795 0.814860 -0.714424 4 6 0 0.995015 1.907857 -0.259671 5 1 0 1.521153 2.722314 0.263672 6 6 0 -0.402457 1.910713 -0.258345 7 6 0 -1.120646 0.820636 -0.711622 8 1 0 -0.924235 2.727279 0.266082 9 1 0 -2.204544 0.766542 -0.539052 10 1 0 -0.755794 0.203863 -1.547181 11 1 0 1.338811 0.199630 -1.549309 12 1 0 2.791799 0.756270 -0.543976 13 1 0 1.535196 -0.187357 1.461748 14 1 0 1.531217 -1.432423 0.082360 15 1 0 -0.947764 -0.182367 1.464257 16 1 0 -0.951581 -1.427348 0.084800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382936 0.000000 3 C 2.898749 2.119234 0.000000 4 C 3.046942 2.711292 1.381846 0.000000 5 H 3.898284 3.437247 2.151717 1.101839 0.000000 6 C 2.711345 3.046946 2.421170 1.397475 2.152086 7 C 2.119293 2.898781 2.828448 2.421225 3.398041 8 H 3.437252 3.898255 3.397988 2.152067 2.445394 9 H 2.576601 3.680829 3.916566 3.408495 4.283717 10 H 2.368737 2.916766 2.671342 2.761632 3.847891 11 H 2.916822 2.368763 1.100767 2.167810 3.111925 12 H 3.680740 2.576469 1.098886 2.153002 2.476321 13 H 2.154751 1.099640 2.402073 2.764959 3.146707 14 H 2.155005 1.100218 2.390884 3.400289 4.158703 15 H 1.099639 2.154769 3.576745 3.333970 3.996765 16 H 1.100216 2.155001 3.569109 3.877047 4.833850 6 7 8 9 10 6 C 0.000000 7 C 1.381855 0.000000 8 H 1.101842 2.151690 0.000000 9 H 2.153008 1.098882 2.476272 0.000000 10 H 2.167783 1.100765 3.111900 1.852514 0.000000 11 H 2.761595 2.671385 3.847860 3.727919 2.094610 12 H 3.408460 3.916564 4.283688 4.996357 3.727867 13 H 3.333935 3.576742 3.996689 4.347273 3.802018 14 H 3.877078 3.569182 4.833852 4.379214 3.250116 15 H 2.765087 2.402156 3.146780 2.548171 3.042168 16 H 3.400286 2.390879 4.158671 2.602358 2.315717 11 12 13 14 15 11 H 0.000000 12 H 1.852489 0.000000 13 H 3.042169 2.548021 0.000000 14 H 2.315807 2.602256 1.858202 0.000000 15 H 3.802095 4.347226 2.482966 3.101230 0.000000 16 H 3.250118 4.379092 3.101230 2.482805 1.858196 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 -1.455967 -0.691573 -0.252102 2 6 0 -1.456054 0.691362 -0.252073 3 6 0 0.383603 1.414230 0.512306 4 6 0 1.255007 0.698852 -0.286684 5 1 0 1.843029 1.222863 -1.057198 6 6 0 1.255149 -0.698624 -0.286641 7 6 0 0.383844 -1.414218 0.512282 8 1 0 1.843216 -1.222531 -1.057196 9 1 0 0.272535 -2.498182 0.370248 10 1 0 0.089441 -1.047313 1.507466 11 1 0 0.089322 1.047298 1.507518 12 1 0 0.272033 2.498175 0.370290 13 1 0 -1.300756 1.241393 -1.191519 14 1 0 -2.000952 1.241249 0.529714 15 1 0 -1.300636 -1.241573 -1.191559 16 1 0 -2.000728 -1.241556 0.529710 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764692 3.8582973 2.4541457 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 142.1995805420 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: H:\homework\lab\3rd year\Computational\Mod 3\datransitionstate.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) = 0.111654649361 A.U. after 2 cycles Convg = 0.6273D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.94D-08 Max=2.12D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.32D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17079 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49730 -0.46891 -0.45568 -0.43860 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212137 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169135 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165123 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878530 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165123 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169145 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897617 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890067 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897626 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891994 0.000000 0.000000 0.000000 14 H 0.000000 0.895380 0.000000 0.000000 15 H 0.000000 0.000000 0.891991 0.000000 16 H 0.000000 0.000000 0.000000 0.895384 Mulliken atomic charges: 1 1 C -0.212134 2 C -0.212137 3 C -0.169135 4 C -0.165123 5 H 0.121470 6 C -0.165123 7 C -0.169145 8 H 0.121456 9 H 0.102383 10 H 0.109929 11 H 0.109933 12 H 0.102374 13 H 0.108006 14 H 0.104620 15 H 0.108009 16 H 0.104616 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000492 2 C 0.000489 3 C 0.043173 4 C -0.043654 6 C -0.043666 7 C 0.043167 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129067 2 C -0.129090 3 C -0.032804 4 C -0.168946 5 H 0.101541 6 C -0.168935 7 C -0.032824 8 H 0.101523 9 H 0.067330 10 H 0.044896 11 H 0.044903 12 H 0.067320 13 H 0.052434 14 H 0.064624 15 H 0.052438 16 H 0.064618 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012011 2 C -0.012032 3 C 0.079418 4 C -0.067405 5 H 0.000000 6 C -0.067412 7 C 0.079402 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5459 Y= 0.0000 Z= 0.1267 Tot= 0.5604 N-N= 1.421995805420D+02 E-N=-2.403668453202D+02 KE=-2.140087350952D+01 Exact polarizability: 66.764 -0.001 74.362 -8.393 -0.001 41.026 Approx polarizability: 55.348 0.000 63.270 -7.301 -0.001 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.2479 -1.4709 -0.0812 -0.0032 0.0252 1.6550 Low frequencies --- 2.0272 147.3211 246.6201 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.2479 147.3211 246.6201 Red. masses -- 6.2256 1.9527 4.8561 Frc consts -- 3.3541 0.0250 0.1740 IR Inten -- 5.6260 0.2692 0.3400 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 0.29 0.13 0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 3 6 -0.31 -0.09 -0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 4 6 0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 5 1 0.12 0.05 0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 6 6 0.03 0.09 -0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 7 6 -0.31 0.09 -0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 8 1 0.12 -0.05 0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 9 1 -0.08 0.05 -0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 10 1 0.27 -0.08 0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 11 1 0.27 0.08 0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 12 1 -0.08 -0.05 -0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 13 1 -0.22 -0.06 -0.09 0.21 -0.23 -0.29 -0.20 0.27 0.02 14 1 -0.21 -0.06 -0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 15 1 -0.22 0.06 -0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 16 1 -0.21 0.06 -0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.3777 389.6461 422.1073 Red. masses -- 2.8227 2.8257 2.0645 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4649 0.0432 2.4971 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 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 3 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 4 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 5 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.00 0.35 6 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 7 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 8 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 9 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 10 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 11 1 -0.12 0.12 -0.14 -0.01 0.47 0.02 -0.28 0.02 -0.12 12 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 13 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 14 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 15 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 16 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 7 8 9 A A A Frequencies -- 506.0116 629.6357 685.4516 Red. masses -- 3.5557 2.0822 1.0990 Frc consts -- 0.5364 0.4864 0.3042 IR Inten -- 0.8483 0.5526 1.2973 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 -0.26 0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 3 6 0.13 0.00 0.08 -0.02 0.07 0.07 0.00 0.00 0.01 4 6 -0.07 -0.02 -0.09 -0.11 -0.11 0.12 -0.01 0.00 0.02 5 1 -0.25 -0.07 -0.25 -0.24 -0.03 0.06 -0.03 0.00 0.00 6 6 0.07 -0.02 0.09 0.11 -0.11 -0.12 -0.01 0.00 0.02 7 6 -0.13 0.00 -0.08 0.01 0.07 -0.07 0.00 0.00 0.01 8 1 0.25 -0.07 0.25 0.24 -0.03 -0.06 -0.03 0.00 0.00 9 1 -0.15 0.01 -0.24 -0.13 0.05 0.31 0.00 0.00 0.05 10 1 -0.02 -0.18 0.02 0.08 0.48 -0.19 0.01 0.03 0.01 11 1 0.02 -0.18 -0.02 -0.08 0.48 0.19 0.01 -0.03 0.01 12 1 0.15 0.01 0.24 0.13 0.05 -0.31 0.00 0.00 0.05 13 1 -0.24 0.02 -0.10 0.03 -0.01 0.00 -0.48 0.11 -0.06 14 1 -0.24 0.03 -0.11 -0.03 0.01 -0.03 0.38 -0.11 0.29 15 1 0.24 0.02 0.10 -0.03 -0.01 0.00 -0.48 -0.11 -0.06 16 1 0.24 0.03 0.11 0.03 0.01 0.03 0.38 0.11 0.29 10 11 12 A A A Frequencies -- 729.4687 816.7393 876.3265 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2698 0.3663 0.3666 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 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 3 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 4 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 5 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 6 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 7 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 8 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 9 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 10 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.04 0.01 0.01 11 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 12 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 13 1 -0.01 0.01 0.02 0.04 0.02 0.04 -0.09 -0.42 -0.26 14 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 15 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 16 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 13 14 15 A A A Frequencies -- 916.1814 923.2224 938.4626 Red. masses -- 1.2152 1.1521 1.0718 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2545 29.2470 0.9498 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 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 3 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 4 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 5 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 6 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 7 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 8 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 9 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 10 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 11 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 12 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 13 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 14 1 -0.29 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 15 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 16 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 16 17 18 A A A Frequencies -- 984.3529 992.5118 1046.3800 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6387 2.4780 1.3740 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 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 3 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 4 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 5 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 6 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 7 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 8 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 9 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 10 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 11 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 12 1 0.15 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 13 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 14 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.07 -0.17 15 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 19 20 21 A A A Frequencies -- 1088.5054 1100.6228 1101.1098 Red. masses -- 1.5752 1.2070 1.3599 Frc consts -- 1.0996 0.8615 0.9715 IR Inten -- 0.1025 35.2357 0.0633 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 0.02 2 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 -0.08 -0.01 -0.02 3 6 -0.04 0.09 -0.05 0.06 0.02 0.04 -0.05 -0.06 -0.02 4 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 0.02 0.04 -0.02 5 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 0.14 0.04 6 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 -0.02 0.04 0.02 7 6 0.04 0.09 0.05 0.06 -0.02 0.04 0.05 -0.06 0.02 8 1 0.01 -0.21 0.02 0.01 -0.04 0.01 0.00 0.14 -0.04 9 1 0.21 0.11 -0.36 -0.27 0.04 -0.12 -0.38 0.00 0.02 10 1 -0.37 -0.22 0.02 -0.34 0.05 -0.11 -0.23 0.18 -0.14 11 1 0.37 -0.22 -0.02 -0.33 -0.05 -0.10 0.25 0.19 0.15 12 1 -0.21 0.11 0.36 -0.26 -0.04 -0.12 0.39 0.00 -0.01 13 1 0.20 0.01 0.04 -0.34 -0.11 -0.11 0.31 0.04 0.08 14 1 0.12 0.04 0.06 -0.30 -0.09 -0.15 0.28 0.10 0.14 15 1 -0.20 0.01 -0.04 -0.36 0.11 -0.11 -0.30 0.04 -0.07 16 1 -0.12 0.04 -0.06 -0.32 0.09 -0.16 -0.27 0.10 -0.13 22 23 24 A A A Frequencies -- 1170.6379 1208.3168 1268.0132 Red. masses -- 1.4780 1.1966 1.1693 Frc consts -- 1.1934 1.0293 1.1077 IR Inten -- 0.0808 0.2403 0.4086 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 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 4 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 5 1 0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 6 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 7 6 0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 8 1 -0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 9 1 -0.01 0.00 -0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 10 1 -0.07 0.03 -0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 11 1 0.07 0.03 0.03 -0.01 0.10 0.03 0.12 -0.18 -0.10 12 1 0.01 0.00 0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 13 1 0.03 0.45 0.15 0.03 0.01 0.01 -0.01 0.00 0.00 14 1 -0.13 -0.47 0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 15 1 -0.03 0.45 -0.15 0.03 -0.01 0.01 0.01 0.00 0.00 16 1 0.13 -0.47 -0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.6896 1370.8723 1393.0757 Red. masses -- 1.1964 1.2491 1.1026 Frc consts -- 1.2917 1.3830 1.2607 IR Inten -- 0.0217 0.4082 0.7285 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 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 3 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 4 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 5 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 6 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 7 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 8 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 9 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 10 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 11 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 12 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 13 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 14 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 15 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 16 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 28 29 30 A A A Frequencies -- 1395.6081 1484.1130 1540.5697 Red. masses -- 1.1157 1.8384 3.7954 Frc consts -- 1.2803 2.3858 5.3073 IR Inten -- 0.2959 0.9725 3.6791 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 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 3 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 4 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 5 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 6 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 7 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 8 1 0.02 0.06 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 9 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 10 1 0.08 0.17 -0.04 0.03 0.42 -0.07 0.19 -0.02 0.08 11 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 12 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 13 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 14 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 15 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 16 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 31 32 33 A A A Frequencies -- 1689.7560 1720.4300 3144.6505 Red. masses -- 6.6528 8.8675 1.0978 Frc consts -- 11.1918 15.4641 6.3963 IR Inten -- 3.8890 0.0621 0.0034 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 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 3 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 4 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 5 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 6 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 7 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 8 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 9 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.08 -0.01 10 1 -0.06 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.16 11 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.06 0.17 12 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.09 0.01 13 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.38 14 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.34 15 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 16 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.25 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.1887 3150.6594 3174.1906 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5812 IR Inten -- 3.0277 0.7787 7.6431 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 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 3 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 4 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 0.14 0.13 -0.18 -0.19 -0.17 0.24 -0.03 -0.03 0.04 6 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 7 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 8 1 0.14 -0.13 -0.18 0.19 -0.17 -0.24 -0.04 0.03 0.05 9 1 0.04 0.30 0.02 0.04 0.28 0.02 -0.01 -0.05 -0.01 10 1 -0.16 0.18 0.52 -0.14 0.16 0.46 0.00 0.00 -0.01 11 1 -0.16 -0.18 0.53 0.14 0.16 -0.45 0.00 0.00 -0.02 12 1 0.04 -0.31 0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 13 1 0.00 0.02 -0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 14 1 0.02 -0.03 -0.03 0.08 -0.08 -0.11 0.28 -0.30 -0.40 15 1 0.00 -0.02 -0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 16 1 0.02 0.03 -0.04 -0.08 -0.08 0.11 0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.6059 3183.4722 3187.2084 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4834 6.2882 IR Inten -- 12.3768 42.2349 18.2687 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 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 3 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 6 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 7 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 8 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 9 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 10 1 0.08 -0.08 -0.26 0.07 -0.07 -0.22 0.02 -0.03 -0.06 11 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 12 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 13 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 14 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 15 1 0.00 -0.02 -0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 16 1 0.00 0.00 -0.01 0.05 0.05 -0.07 -0.19 -0.18 0.29 40 41 42 A A A Frequencies -- 3195.9021 3197.8738 3198.5542 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3291 6.3562 6.3321 IR Inten -- 2.0801 4.4125 40.8130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 2 6 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 3 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 8 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 9 1 0.05 0.46 0.07 0.06 0.61 0.09 -0.04 -0.37 -0.05 10 1 0.07 -0.10 -0.25 0.08 -0.12 -0.29 -0.06 0.09 0.21 11 1 -0.07 -0.11 0.25 0.08 0.13 -0.29 0.06 0.09 -0.21 12 1 -0.05 0.46 -0.07 0.06 -0.61 0.09 0.04 -0.37 0.05 13 1 -0.05 -0.17 0.29 -0.01 -0.03 0.05 -0.06 -0.19 0.34 14 1 0.14 -0.14 -0.21 0.04 -0.04 -0.06 0.18 -0.18 -0.27 15 1 0.05 -0.17 -0.29 -0.01 0.03 0.05 0.06 -0.19 -0.34 16 1 -0.14 -0.14 0.21 0.04 0.04 -0.06 -0.18 -0.18 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37379 467.75586 735.38469 X 0.99964 -0.00004 -0.02693 Y 0.00004 1.00000 0.00000 Z 0.02693 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18517 0.11778 Rotational constants (GHZ): 4.37647 3.85830 2.45415 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.9 (Joules/Mol) 88.86853 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.96 354.83 391.89 560.61 607.32 (Kelvin) 728.04 905.90 986.21 1049.54 1175.10 1260.84 1318.18 1328.31 1350.24 1416.26 1428.00 1505.51 1566.11 1583.55 1584.25 1684.28 1738.50 1824.39 1947.65 1972.38 2004.32 2007.97 2135.30 2216.53 2431.18 2475.31 4524.45 4530.97 4533.09 4566.95 4567.54 4580.30 4585.68 4598.18 4601.02 4602.00 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207767D-51 -51.682424 -119.003180 Total V=0 0.287465D+14 13.458584 30.989536 Vib (Bot) 0.527254D-64 -64.277981 -148.005520 Vib (Bot) 1 0.137743D+01 0.139069 0.320219 Vib (Bot) 2 0.792646D+00 -0.100921 -0.232378 Vib (Bot) 3 0.708672D+00 -0.149555 -0.344362 Vib (Bot) 4 0.460871D+00 -0.336421 -0.774637 Vib (Bot) 5 0.415312D+00 -0.381626 -0.878725 Vib (Bot) 6 0.323064D+00 -0.490711 -1.129904 Vib (V=0) 0.729505D+01 0.863028 1.987196 Vib (V=0) 1 0.196537D+01 0.293445 0.675681 Vib (V=0) 2 0.143717D+01 0.157508 0.362676 Vib (V=0) 3 0.136730D+01 0.135865 0.312841 Vib (V=0) 4 0.118000D+01 0.071883 0.165516 Vib (V=0) 5 0.114999D+01 0.060693 0.139751 Vib (V=0) 6 0.109529D+01 0.039529 0.091019 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129759 11.811706 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019601 0.000003681 -0.000002526 2 6 -0.000022467 0.000003893 0.000003432 3 6 0.000025215 -0.000018106 -0.000001150 4 6 -0.000015947 0.000014168 -0.000013641 5 1 0.000000139 -0.000003339 0.000004649 6 6 -0.000001834 0.000009328 0.000010128 7 6 -0.000001208 -0.000004620 -0.000002243 8 1 -0.000000164 0.000000849 0.000000408 9 1 -0.000002502 -0.000004095 0.000001576 10 1 -0.000000697 -0.000000049 -0.000000326 11 1 -0.000004338 0.000002160 0.000002512 12 1 0.000003467 -0.000001288 0.000000213 13 1 -0.000005427 -0.000003306 0.000000980 14 1 -0.000000099 0.000001741 -0.000001997 15 1 0.000006918 -0.000000091 -0.000001658 16 1 -0.000000657 -0.000000927 -0.000000356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025215 RMS 0.000007861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023194 RMS 0.000004369 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 --- -0.09594 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06758 0.08097 0.10014 0.11567 Eigenvalues --- 0.11661 0.13407 0.15901 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35459 0.36051 0.36505 Eigenvalues --- 0.36920 0.37147 0.37438 0.46856 0.60908 Eigenvalues --- 0.61218 0.72711 Eigenvectors required to have negative eigenvalues: R5 R2 D6 D8 R1 1 -0.57801 -0.57798 -0.17504 0.17504 0.15643 D31 D40 D30 D43 R12 1 0.15251 -0.15250 0.14058 -0.14058 -0.13472 Angle between quadratic step and forces= 60.27 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004192 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61337 -0.00002 0.00000 -0.00004 -0.00004 2.61333 R2 4.00488 0.00000 0.00000 -0.00005 -0.00005 4.00483 R3 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R4 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R5 4.00477 0.00000 0.00000 0.00006 0.00006 4.00483 R6 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R7 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R8 2.61131 0.00002 0.00000 0.00003 0.00003 2.61134 R9 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R11 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R12 2.64085 0.00000 0.00000 0.00000 0.00000 2.64085 R13 2.61133 0.00001 0.00000 0.00001 0.00001 2.61134 R14 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R15 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R16 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 A1 1.91881 0.00001 0.00000 0.00003 0.00003 1.91884 A2 2.09462 0.00000 0.00000 -0.00006 -0.00006 2.09455 A3 2.09421 0.00000 0.00000 0.00003 0.00003 2.09424 A4 1.58576 0.00000 0.00000 0.00002 0.00002 1.58578 A5 1.57389 0.00000 0.00000 -0.00002 -0.00002 1.57387 A6 2.01197 0.00000 0.00000 0.00002 0.00002 2.01199 A7 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A8 2.09459 0.00000 0.00000 -0.00003 -0.00003 2.09455 A9 2.09421 0.00000 0.00000 0.00002 0.00002 2.09424 A10 1.58573 0.00000 0.00000 0.00005 0.00005 1.58578 A11 1.57395 0.00000 0.00000 -0.00007 -0.00007 1.57387 A12 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A13 1.73380 -0.00001 0.00000 0.00000 0.00000 1.73379 A14 1.55112 0.00000 0.00000 -0.00004 -0.00004 1.55107 A15 1.77390 0.00000 0.00000 0.00002 0.00002 1.77392 A16 2.11622 0.00000 0.00000 -0.00007 -0.00007 2.11615 A17 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A18 2.00260 0.00000 0.00000 0.00004 0.00004 2.00265 A19 2.08825 0.00000 0.00000 -0.00005 -0.00005 2.08820 A20 2.11501 0.00001 0.00000 0.00006 0.00006 2.11507 A21 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A22 2.11508 0.00000 0.00000 -0.00001 -0.00001 2.11507 A23 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A24 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A25 1.73379 0.00000 0.00000 0.00000 0.00000 1.73379 A26 1.77399 0.00000 0.00000 -0.00007 -0.00007 1.77392 A27 1.55104 0.00000 0.00000 0.00003 0.00003 1.55107 A28 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A29 2.11616 0.00000 0.00000 -0.00001 -0.00001 2.11615 A30 2.00265 0.00000 0.00000 -0.00001 -0.00001 2.00265 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.80072 0.00000 0.00000 0.00005 0.00005 1.80077 D3 -1.78569 0.00000 0.00000 0.00007 0.00007 -1.78562 D4 -1.80075 0.00000 0.00000 -0.00002 -0.00002 -1.80077 D5 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D6 2.69674 0.00000 0.00000 0.00006 0.00006 2.69679 D7 1.78561 0.00000 0.00000 0.00001 0.00001 1.78562 D8 -2.69686 0.00000 0.00000 0.00006 0.00006 -2.69679 D9 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D10 -0.90475 0.00000 0.00000 0.00001 0.00001 -0.90475 D11 -3.05936 0.00000 0.00000 0.00000 0.00000 -3.05936 D12 1.21588 0.00000 0.00000 0.00000 0.00000 1.21588 D13 1.23360 0.00000 0.00000 -0.00004 -0.00004 1.23356 D14 -0.92100 0.00000 0.00000 -0.00005 -0.00005 -0.92105 D15 -2.92895 0.00000 0.00000 -0.00005 -0.00005 -2.92900 D16 -3.03750 0.00000 0.00000 -0.00002 -0.00002 -3.03753 D17 1.09108 0.00000 0.00000 -0.00003 -0.00003 1.09105 D18 -0.91687 0.00000 0.00000 -0.00003 -0.00003 -0.91690 D19 0.90481 0.00000 0.00000 -0.00006 -0.00006 0.90475 D20 -1.21590 0.00000 0.00000 0.00002 0.00002 -1.21588 D21 3.05938 0.00000 0.00000 -0.00002 -0.00002 3.05936 D22 -1.23351 0.00000 0.00000 -0.00005 -0.00005 -1.23356 D23 2.92897 0.00000 0.00000 0.00003 0.00003 2.92900 D24 0.92106 0.00000 0.00000 -0.00001 -0.00001 0.92105 D25 3.03759 0.00000 0.00000 -0.00007 -0.00007 3.03753 D26 0.91689 0.00000 0.00000 0.00001 0.00001 0.91690 D27 -1.09102 0.00000 0.00000 -0.00003 -0.00003 -1.09105 D28 1.91947 0.00000 0.00000 -0.00007 -0.00007 1.91940 D29 -1.04320 0.00001 0.00000 0.00011 0.00011 -1.04308 D30 -2.71637 0.00000 0.00000 -0.00014 -0.00014 -2.71651 D31 0.60415 0.00000 0.00000 0.00004 0.00004 0.60419 D32 0.01133 0.00000 0.00000 -0.00010 -0.00010 0.01123 D33 -2.95133 0.00000 0.00000 0.00008 0.00008 -2.95126 D34 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D35 2.96475 0.00000 0.00000 -0.00009 -0.00009 2.96467 D36 -2.96475 0.00000 0.00000 0.00009 0.00009 -2.96467 D37 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D38 1.04305 0.00000 0.00000 0.00004 0.00004 1.04308 D39 2.95129 0.00000 0.00000 -0.00004 -0.00004 2.95126 D40 -0.60419 0.00000 0.00000 0.00000 0.00000 -0.60419 D41 -1.91943 0.00000 0.00000 0.00003 0.00003 -1.91940 D42 -0.01118 0.00000 0.00000 -0.00005 -0.00005 -0.01123 D43 2.71652 0.00000 0.00000 -0.00001 -0.00001 2.71651 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-4.471972D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3829 -DE/DX = 0.0 ! ! R2 R(1,7) 2.1193 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0996 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1002 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1192 -DE/DX = 0.0 ! ! R6 R(2,13) 1.0996 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1002 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1008 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,5) 1.1018 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3975 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3819 -DE/DX = 0.0 ! ! R14 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R15 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R16 R(7,10) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.9397 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.0126 -DE/DX = 0.0 ! ! A3 A(2,1,16) 119.9894 -DE/DX = 0.0 ! ! A4 A(7,1,15) 90.8574 -DE/DX = 0.0 ! ! A5 A(7,1,16) 90.1772 -DE/DX = 0.0 ! ! A6 A(15,1,16) 115.2775 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.941 -DE/DX = 0.0 ! ! A8 A(1,2,13) 120.0109 -DE/DX = 0.0 ! ! A9 A(1,2,14) 119.9897 -DE/DX = 0.0 ! ! A10 A(3,2,13) 90.8556 -DE/DX = 0.0 ! ! A11 A(3,2,14) 90.1806 -DE/DX = 0.0 ! ! A12 A(13,2,14) 115.2778 -DE/DX = 0.0 ! ! A13 A(2,3,4) 99.3392 -DE/DX = 0.0 ! ! A14 A(2,3,11) 88.8726 -DE/DX = 0.0 ! ! A15 A(2,3,12) 101.637 -DE/DX = 0.0 ! ! A16 A(4,3,11) 121.2502 -DE/DX = 0.0 ! ! A17 A(4,3,12) 119.9973 -DE/DX = 0.0 ! ! A18 A(11,3,12) 114.7406 -DE/DX = 0.0 ! ! A19 A(3,4,5) 119.648 -DE/DX = 0.0 ! ! A20 A(3,4,6) 121.1811 -DE/DX = 0.0 ! ! A21 A(5,4,6) 118.3949 -DE/DX = 0.0 ! ! A22 A(4,6,7) 121.185 -DE/DX = 0.0 ! ! A23 A(4,6,8) 118.3929 -DE/DX = 0.0 ! ! A24 A(7,6,8) 119.6444 -DE/DX = 0.0 ! ! A25 A(1,7,6) 99.339 -DE/DX = 0.0 ! ! A26 A(1,7,9) 101.6423 -DE/DX = 0.0 ! ! A27 A(1,7,10) 88.868 -DE/DX = 0.0 ! ! A28 A(6,7,9) 119.9974 -DE/DX = 0.0 ! ! A29 A(6,7,10) 121.247 -DE/DX = 0.0 ! ! A30 A(9,7,10) 114.7435 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(7,1,2,13) 103.1737 -DE/DX = 0.0 ! ! D3 D(7,1,2,14) -102.3125 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -103.1756 -DE/DX = 0.0 ! ! D5 D(15,1,2,13) -0.002 -DE/DX = 0.0 ! ! D6 D(15,1,2,14) 154.5117 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 102.3078 -DE/DX = 0.0 ! ! D8 D(16,1,2,13) -154.5186 -DE/DX = 0.0 ! ! D9 D(16,1,2,14) -0.0049 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) -51.8386 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -175.2883 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 69.6647 -DE/DX = 0.0 ! ! D13 D(15,1,7,6) 70.6802 -DE/DX = 0.0 ! ! D14 D(15,1,7,9) -52.7695 -DE/DX = 0.0 ! ! D15 D(15,1,7,10) -167.8164 -DE/DX = 0.0 ! ! D16 D(16,1,7,6) -174.0362 -DE/DX = 0.0 ! ! D17 D(16,1,7,9) 62.5142 -DE/DX = 0.0 ! ! D18 D(16,1,7,10) -52.5328 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 51.8417 -DE/DX = 0.0 ! ! D20 D(1,2,3,11) -69.6659 -DE/DX = 0.0 ! ! D21 D(1,2,3,12) 175.2895 -DE/DX = 0.0 ! ! D22 D(13,2,3,4) -70.6748 -DE/DX = 0.0 ! ! D23 D(13,2,3,11) 167.8176 -DE/DX = 0.0 ! ! D24 D(13,2,3,12) 52.773 -DE/DX = 0.0 ! ! D25 D(14,2,3,4) 174.0412 -DE/DX = 0.0 ! ! D26 D(14,2,3,11) 52.5336 -DE/DX = 0.0 ! ! D27 D(14,2,3,12) -62.511 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 109.9775 -DE/DX = 0.0 ! ! D29 D(2,3,4,6) -59.7708 -DE/DX = 0.0 ! ! D30 D(11,3,4,5) -155.6367 -DE/DX = 0.0 ! ! D31 D(11,3,4,6) 34.615 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 0.6493 -DE/DX = 0.0 ! ! D33 D(12,3,4,6) -169.099 -DE/DX = 0.0 ! ! D34 D(3,4,6,7) 0.0055 -DE/DX = 0.0 ! ! D35 D(3,4,6,8) 169.8677 -DE/DX = 0.0 ! ! D36 D(5,4,6,7) -169.8678 -DE/DX = 0.0 ! ! D37 D(5,4,6,8) -0.0055 -DE/DX = 0.0 ! ! D38 D(4,6,7,1) 59.7623 -DE/DX = 0.0 ! ! D39 D(4,6,7,9) 169.0967 -DE/DX = 0.0 ! ! D40 D(4,6,7,10) -34.6173 -DE/DX = 0.0 ! ! D41 D(8,6,7,1) -109.975 -DE/DX = 0.0 ! ! D42 D(8,6,7,9) -0.6406 -DE/DX = 0.0 ! ! D43 D(8,6,7,10) 155.6454 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-123|Freq|RAM1|ZDO|C6H10|YC5410|07-Feb-2013|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||TS opt||0,1|C,-0. 3995188081,-0.6497589176,0.6334869534|C,0.983413494,-0.652559504,0.632 0903504|C,1.7077949936,0.814860015,-0.7144244501|C,0.9950154368,1.9078 570413,-0.2596706716|H,1.5211533502,2.722313632,0.2636724829|C,-0.4024 565125,1.9107134386,-0.2583452682|C,-1.1206457669,0.8206358108,-0.7116 217615|H,-0.9242349208,2.7272793808,0.2660818795|H,-2.2045444137,0.766 5424165,-0.5390521704|H,-0.7557936745,0.2038633699,-1.5471807314|H,1.3 388112221,0.1996304827,-1.5493087991|H,2.7917994311,0.7562696509,-0.54 39757353|H,1.5351960861,-0.1873573992,1.4617479778|H,1.5312173798,-1.4 324226676,0.0823600191|H,-0.9477638281,-0.1823673112,1.4642570556|H,-0 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 17:29:54 2013.