Entering Link 1 = C:\G09W\l1.exe PID= 2348. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 07-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\Exercise\transition_opt_ am1.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; ------------------ transition_opt_am1 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.51195 0.73713 -0.02675 H -5.58195 0.73713 -0.02675 C -3.83668 1.9121 -0.02675 H -4.36984 2.83981 -0.02675 C -3.7446 -0.59808 -0.02675 H -4.44152 -1.40998 -0.02479 H -3.13102 -0.65682 -0.90138 C -2.30373 1.92443 -0.04672 H -1.94706 1.41982 -0.92025 H -1.94706 2.93323 -0.04696 C -2.385 -0.559 1.77812 H -1.66904 -1.34502 1.6578 H -2.90139 -0.68597 2.70663 C -1.65361 0.78769 1.79522 H -0.60213 0.63117 1.67357 H -1.83448 1.29022 2.7224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3552 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.54 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.5331 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.26 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.26 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5326 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.8865 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.2269 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 120.3444 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.4231 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 109.4712 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 109.4712 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 106.5452 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 109.4713 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 113.797 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 107.9853 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 109.8853 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 109.9303 calculate D2E/DX2 analytically ! ! A15 A(3,8,14) 105.8411 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 109.4713 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.4069 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 112.2415 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 107.4591 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 113.6173 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 108.1318 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 109.4712 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.1127 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 108.9598 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 107.1933 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 105.2835 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 114.9216 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.8258 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.9796 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) -179.1351 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.8649 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.1111 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 119.8889 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -123.5803 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 179.8889 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -60.1111 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 56.4197 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 59.2758 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) 179.82 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) -58.7536 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -119.8662 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 0.6779 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) 122.1044 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) -165.3933 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) 73.3485 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) -47.737 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) 73.8732 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) -47.385 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) -168.4706 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) -47.8748 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) -169.133 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) 69.7815 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,11) 52.0813 calculate D2E/DX2 analytically ! ! D27 D(3,8,14,15) 168.9918 calculate D2E/DX2 analytically ! ! D28 D(3,8,14,16) -70.4774 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -66.2666 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 50.6438 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 171.1747 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 172.0053 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -71.0842 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 49.4466 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) -2.1447 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -116.0276 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 123.4348 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 114.4448 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 0.5619 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -119.9757 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -126.0788 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 120.0383 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.4993 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 -4.511955 0.737126 -0.026751 2 1 0 -5.581955 0.737126 -0.026751 3 6 0 -3.836680 1.912103 -0.026751 4 1 0 -4.369844 2.839808 -0.026751 5 6 0 -3.744597 -0.598076 -0.026751 6 1 0 -4.441523 -1.409981 -0.024795 7 1 0 -3.131021 -0.656819 -0.901379 8 6 0 -2.303730 1.924429 -0.046723 9 1 0 -1.947063 1.419817 -0.920254 10 1 0 -1.947063 2.933234 -0.046964 11 6 0 -2.385001 -0.558996 1.778123 12 1 0 -1.669045 -1.345017 1.657797 13 1 0 -2.901390 -0.685968 2.706628 14 6 0 -1.653606 0.787690 1.795223 15 1 0 -0.602130 0.631169 1.673566 16 1 0 -1.834475 1.290219 2.722397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 1.540000 2.271265 2.511867 3.494278 0.000000 6 H 2.148263 2.431184 3.376697 4.250394 1.070000 7 H 2.148263 2.952140 2.803977 3.811306 1.070000 8 C 2.507258 3.486667 1.533130 2.259900 2.905087 9 H 2.800550 3.804846 2.147404 2.946963 2.846290 10 H 3.376680 4.246850 2.147969 2.424666 3.962536 11 C 3.075945 3.893330 3.386927 4.330017 2.260000 12 H 3.905785 4.741717 4.259715 5.257830 2.775525 13 H 3.477136 4.084358 3.885370 4.696681 2.861832 14 C 3.390030 4.330597 3.057729 3.861182 3.100352 15 H 4.264860 5.263169 3.872232 4.686665 3.778521 16 H 3.877192 4.680526 3.457366 4.048103 3.843441 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 3.960926 2.842127 0.000000 9 H 3.877104 2.390508 1.070000 0.000000 10 H 5.008627 3.875599 1.070000 1.747303 0.000000 11 C 2.864258 2.783136 3.082867 3.374719 3.964645 12 H 3.243759 3.026610 3.741322 3.790507 4.613777 13 H 3.218210 3.615424 3.840873 4.301086 4.646680 14 C 3.989324 3.397208 2.260000 2.803483 2.843085 15 H 4.668154 3.832042 2.743603 3.026336 3.173102 16 H 4.651327 4.313205 2.879314 3.646694 3.222039 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.532578 2.137186 2.135250 0.000000 15 H 2.146172 2.245855 2.844057 1.070000 0.000000 16 H 2.148099 2.846965 2.245856 1.070000 1.747303 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 -1.429795 0.662966 -0.358199 2 1 0 -2.155701 1.182426 -0.948219 3 6 0 -1.408295 -0.692053 -0.353016 4 1 0 -2.114734 -1.244234 -0.936918 5 6 0 -0.413052 1.457693 0.482182 6 1 0 -0.582917 2.505833 0.350088 7 1 0 -0.529278 1.204963 1.515391 8 6 0 -0.385554 -1.447182 0.503879 9 1 0 -0.509694 -1.185393 1.533906 10 1 0 -0.518607 -2.502256 0.385490 11 6 0 1.638678 0.776287 -0.176368 12 1 0 2.340217 1.115008 0.557124 13 1 0 1.923994 1.144572 -1.139623 14 6 0 1.645282 -0.755969 -0.207124 15 1 0 2.339681 -1.130464 0.515693 16 1 0 1.923457 -1.100901 -1.181054 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2429113 3.0543951 2.0630172 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 137.0617644852 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=879586. SCF Done: E(RAM1) = 0.234513579028 A.U. after 13 cycles Convg = 0.3596D-08 -V/T = 1.0111 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=803058. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=1.09D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.64D-03 Max=3.36D-02 LinEq1: Iter= 2 NonCon= 48 RMS=6.05D-04 Max=7.62D-03 LinEq1: Iter= 3 NonCon= 48 RMS=9.68D-05 Max=8.22D-04 LinEq1: Iter= 4 NonCon= 48 RMS=1.33D-05 Max=9.70D-05 LinEq1: Iter= 5 NonCon= 14 RMS=1.82D-06 Max=1.29D-05 LinEq1: Iter= 6 NonCon= 0 RMS=2.50D-07 Max=2.25D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.29610 -1.15533 -1.05490 -0.91594 -0.81497 Alpha occ. eigenvalues -- -0.69228 -0.59826 -0.55812 -0.51547 -0.48729 Alpha occ. eigenvalues -- -0.48139 -0.46537 -0.44688 -0.43273 -0.41778 Alpha occ. eigenvalues -- -0.33429 -0.32617 Alpha virt. eigenvalues -- 0.00972 0.02063 0.07921 0.15630 0.15913 Alpha virt. eigenvalues -- 0.16495 0.17170 0.17252 0.17934 0.18738 Alpha virt. eigenvalues -- 0.18904 0.18943 0.19045 0.19469 0.19978 Alpha virt. eigenvalues -- 0.21240 0.22053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.173684 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878494 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171529 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878946 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.122627 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.918852 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.908652 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.126248 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.906918 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.919759 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.162939 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.919720 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.913828 0.000000 0.000000 0.000000 14 C 0.000000 4.165593 0.000000 0.000000 15 H 0.000000 0.000000 0.920616 0.000000 16 H 0.000000 0.000000 0.000000 0.911596 Mulliken atomic charges: 1 1 C -0.173684 2 H 0.121506 3 C -0.171529 4 H 0.121054 5 C -0.122627 6 H 0.081148 7 H 0.091348 8 C -0.126248 9 H 0.093082 10 H 0.080241 11 C -0.162939 12 H 0.080280 13 H 0.086172 14 C -0.165593 15 H 0.079384 16 H 0.088404 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052178 3 C -0.050474 5 C 0.049869 8 C 0.047075 11 C 0.003513 14 C 0.002195 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.173684 2 H 0.121506 3 C -0.171529 4 H 0.121054 5 C -0.122627 6 H 0.081148 7 H 0.091348 8 C -0.126248 9 H 0.093082 10 H 0.080241 11 C -0.162939 12 H 0.080280 13 H 0.086172 14 C -0.165593 15 H 0.079384 16 H 0.088404 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.052178 2 H 0.000000 3 C -0.050474 4 H 0.000000 5 C 0.049869 6 H 0.000000 7 H 0.000000 8 C 0.047075 9 H 0.000000 10 H 0.000000 11 C 0.003513 12 H 0.000000 13 H 0.000000 14 C 0.002195 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= 0.1663 Y= -0.0140 Z= 0.1641 Tot= 0.2340 N-N= 1.370617644852D+02 E-N=-2.305331261854D+02 KE=-2.113486849541D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.215 -0.348 55.618 -6.060 -0.180 26.875 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 0.068172409 -0.040316255 0.006713432 2 1 -0.018546473 -0.006877247 0.003265437 3 6 0.067217908 -0.038079728 0.003826225 4 1 -0.004309691 0.019244883 0.003246222 5 6 -0.018061911 0.081589945 0.047916582 6 1 -0.007523714 -0.023260903 0.018198073 7 1 0.030583050 -0.000856597 -0.005975587 8 6 -0.076772018 -0.022321401 0.052183030 9 1 0.016188515 -0.026438986 -0.005416363 10 1 0.015943018 0.018544236 0.017158737 11 6 0.003066618 0.074830854 -0.054790225 12 1 0.005690097 -0.023512470 -0.020620205 13 1 -0.032177999 -0.004657223 0.007636876 14 6 -0.057533165 -0.043551231 -0.061221095 15 1 0.022614610 0.007012789 -0.019169517 16 1 -0.014551255 0.028649335 0.007048380 ------------------------------------------------------------------- Cartesian Forces: Max 0.081589945 RMS 0.034454736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.084553710 RMS 0.020322443 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 --- -0.04899 -0.00604 0.00000 0.00506 0.00794 Eigenvalues --- 0.01484 0.01502 0.01967 0.02502 0.02762 Eigenvalues --- 0.03207 0.03305 0.03610 0.03891 0.04131 Eigenvalues --- 0.04167 0.04713 0.04825 0.04953 0.05455 Eigenvalues --- 0.06039 0.06871 0.07020 0.10194 0.10394 Eigenvalues --- 0.10892 0.12171 0.14167 0.28190 0.29835 Eigenvalues --- 0.31370 0.38678 0.38724 0.38756 0.38793 Eigenvalues --- 0.40494 0.41219 0.42210 0.42857 0.43008 Eigenvalues --- 0.43798 0.71438 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R3 R5 1 -0.65152 -0.64617 0.14233 0.10699 0.10274 D6 D42 D14 D9 D11 1 -0.09932 -0.09437 0.09431 -0.09175 0.08722 RFO step: Lambda0=5.001435655D-02 Lambda=-1.19462307D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.274 Iteration 1 RMS(Cart)= 0.03428336 RMS(Int)= 0.00117903 Iteration 2 RMS(Cart)= 0.00131738 RMS(Int)= 0.00060061 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00060061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01855 0.00000 0.01314 0.01314 2.03514 R2 2.56096 -0.01299 0.00000 0.01233 0.01267 2.57362 R3 2.91018 -0.07203 0.00000 -0.09137 -0.09114 2.81904 R4 2.02201 0.01883 0.00000 0.01240 0.01240 2.03441 R5 2.89720 -0.06937 0.00000 -0.07222 -0.07210 2.82510 R6 2.02201 0.02258 0.00000 0.01120 0.01120 2.03321 R7 2.02201 0.02247 0.00000 0.00981 0.00981 2.03182 R8 4.27078 -0.08439 0.00000 0.20690 0.20665 4.47743 R9 2.02201 0.02229 0.00000 0.01172 0.01172 2.03372 R10 2.02201 0.02279 0.00000 0.01310 0.01310 2.03510 R11 4.27078 -0.08455 0.00000 -0.05680 -0.05675 4.21403 R12 2.02201 0.02340 0.00000 0.01021 0.01021 2.03222 R13 2.02201 0.02271 0.00000 0.01054 0.01054 2.03255 R14 2.89615 -0.05196 0.00000 -0.07967 -0.08001 2.81614 R15 2.02201 0.02338 0.00000 0.01291 0.01291 2.03492 R16 2.02201 0.02202 0.00000 0.01228 0.01228 2.03429 A1 2.09241 0.00581 0.00000 -0.00885 -0.00903 2.08338 A2 2.09241 -0.00810 0.00000 0.00041 0.00022 2.09264 A3 2.09836 0.00229 0.00000 0.00844 0.00876 2.10712 A4 2.09836 0.00525 0.00000 -0.00767 -0.00779 2.09056 A5 2.10041 0.00127 0.00000 0.00964 0.00986 2.11027 A6 2.08433 -0.00650 0.00000 -0.00189 -0.00201 2.08232 A7 1.91063 0.01074 0.00000 0.03479 0.03383 1.94447 A8 1.91063 0.01077 0.00000 0.04364 0.04169 1.95232 A9 1.85956 -0.00718 0.00000 -0.04345 -0.04337 1.81619 A10 1.91063 0.00826 0.00000 0.02446 0.02260 1.93324 A11 1.98613 -0.01182 0.00000 -0.01168 -0.01126 1.97487 A12 1.88470 -0.01054 0.00000 -0.04757 -0.04699 1.83770 A13 1.91786 0.01071 0.00000 0.02793 0.02758 1.94544 A14 1.91865 0.01034 0.00000 0.01798 0.01790 1.93654 A15 1.84728 -0.00764 0.00000 0.00248 0.00294 1.85022 A16 1.91063 0.00802 0.00000 0.01267 0.01153 1.92216 A17 1.90951 -0.01136 0.00000 -0.02823 -0.02831 1.88120 A18 1.95898 -0.01022 0.00000 -0.03223 -0.03266 1.92633 A19 1.87552 -0.01105 0.00000 -0.04020 -0.03969 1.83582 A20 1.98300 -0.01522 0.00000 -0.03763 -0.03733 1.94566 A21 1.88726 0.00279 0.00000 -0.01586 -0.01630 1.87095 A22 1.91063 0.00679 0.00000 0.02458 0.02214 1.93277 A23 1.90438 0.00754 0.00000 0.03556 0.03491 1.93929 A24 1.90171 0.00965 0.00000 0.03516 0.03453 1.93623 A25 1.87088 0.00406 0.00000 0.01774 0.01755 1.88843 A26 1.83754 -0.01027 0.00000 -0.03524 -0.03563 1.80191 A27 2.00576 -0.01523 0.00000 -0.04079 -0.04087 1.96489 A28 1.91682 0.00648 0.00000 0.02147 0.02183 1.93866 A29 1.91951 0.00822 0.00000 0.02347 0.02357 1.94308 A30 1.91063 0.00670 0.00000 0.01335 0.01165 1.92228 D1 0.00000 0.00004 0.00000 -0.01159 -0.01169 -0.01169 D2 -3.12650 -0.00116 0.00000 -0.01772 -0.01767 3.13902 D3 3.14159 0.00095 0.00000 -0.00059 -0.00084 3.14075 D4 0.01510 -0.00025 0.00000 -0.00672 -0.00682 0.00827 D5 -0.00194 -0.01038 0.00000 -0.02312 -0.02407 -0.02601 D6 2.09246 0.01291 0.00000 0.05486 0.05597 2.14843 D7 -2.15688 0.00208 0.00000 -0.00252 -0.00272 -2.15960 D8 3.13965 -0.01128 0.00000 -0.03413 -0.03497 3.10468 D9 -1.04914 0.01200 0.00000 0.04385 0.04507 -1.00407 D10 0.98471 0.00118 0.00000 -0.01352 -0.01362 0.97109 D11 1.03456 -0.01213 0.00000 -0.05150 -0.05190 0.98265 D12 3.13845 0.01115 0.00000 -0.00670 -0.00668 3.13177 D13 -1.02544 0.00005 0.00000 -0.03391 -0.03426 -1.05971 D14 -2.09206 -0.01343 0.00000 -0.05753 -0.05780 -2.14986 D15 0.01183 0.00986 0.00000 -0.01273 -0.01258 -0.00075 D16 2.13112 -0.00124 0.00000 -0.03994 -0.04016 2.09096 D17 -2.88666 -0.00546 0.00000 -0.00844 -0.00856 -2.89522 D18 1.28017 0.00336 0.00000 0.01262 0.01211 1.29229 D19 -0.83317 -0.00102 0.00000 0.00356 0.00338 -0.82979 D20 1.28933 -0.00676 0.00000 -0.01488 -0.01476 1.27457 D21 -0.82702 0.00206 0.00000 0.00618 0.00592 -0.82110 D22 -2.94037 -0.00232 0.00000 -0.00288 -0.00282 -2.94318 D23 -0.83557 -0.00196 0.00000 -0.00416 -0.00363 -0.83920 D24 -2.95193 0.00687 0.00000 0.01690 0.01705 -2.93488 D25 1.21792 0.00248 0.00000 0.00784 0.00831 1.22623 D26 0.90899 -0.00002 0.00000 0.00807 0.00773 0.91673 D27 2.94946 0.00429 0.00000 0.02376 0.02312 2.97258 D28 -1.23006 -0.00353 0.00000 -0.00834 -0.00805 -1.23811 D29 -1.15657 -0.00259 0.00000 -0.01172 -0.01172 -1.16829 D30 0.88390 0.00172 0.00000 0.00396 0.00366 0.88756 D31 2.98756 -0.00610 0.00000 -0.02814 -0.02751 2.96006 D32 3.00206 0.00198 0.00000 0.01341 0.01304 3.01510 D33 -1.24065 0.00629 0.00000 0.02909 0.02842 -1.21223 D34 0.86301 -0.00153 0.00000 -0.00301 -0.00275 0.86026 D35 -0.03743 0.00005 0.00000 -0.00109 -0.00131 -0.03874 D36 -2.02506 0.00672 0.00000 0.02016 0.02019 -2.00487 D37 2.15434 -0.01089 0.00000 -0.02485 -0.02513 2.12921 D38 1.99744 -0.00747 0.00000 -0.03840 -0.03916 1.95828 D39 0.00981 -0.00079 0.00000 -0.01715 -0.01766 -0.00785 D40 -2.09397 -0.01840 0.00000 -0.06216 -0.06299 -2.15696 D41 -2.20049 0.01094 0.00000 0.03321 0.03376 -2.16673 D42 2.09506 0.01761 0.00000 0.05446 0.05526 2.15032 D43 -0.00872 0.00000 0.00000 0.00945 0.00994 0.00122 Item Value Threshold Converged? Maximum Force 0.084554 0.000450 NO RMS Force 0.020322 0.000300 NO Maximum Displacement 0.104744 0.001800 NO RMS Displacement 0.034865 0.001200 NO Predicted change in Energy=-1.800497D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.503721 0.717144 -0.036448 2 1 0 -5.580248 0.739211 -0.015715 3 6 0 -3.810957 1.889335 -0.007721 4 1 0 -4.343399 2.824463 0.024377 5 6 0 -3.787500 -0.590649 -0.082179 6 1 0 -4.476631 -1.416707 -0.063595 7 1 0 -3.133098 -0.659179 -0.932531 8 6 0 -2.316202 1.898760 -0.031790 9 1 0 -1.932824 1.374337 -0.889815 10 1 0 -1.937044 2.906570 -0.013444 11 6 0 -2.355870 -0.529184 1.804750 12 1 0 -1.657842 -1.333447 1.655053 13 1 0 -2.904290 -0.666188 2.719810 14 6 0 -1.664751 0.791032 1.790656 15 1 0 -0.605028 0.671804 1.641195 16 1 0 -1.851673 1.340559 2.697261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076952 0.000000 3 C 1.361903 2.110270 0.000000 4 H 2.114284 2.424805 1.076563 0.000000 5 C 1.491772 2.233134 2.481212 3.461700 0.000000 6 H 2.134196 2.422446 3.372856 4.244174 1.075927 7 H 2.139120 2.963880 2.794582 3.810021 1.075192 8 C 2.486258 3.463930 1.494979 2.229262 2.892130 9 H 2.787409 3.804095 2.137919 2.957953 2.820154 10 H 3.373715 4.239150 2.132218 2.408053 3.957203 11 C 3.091376 3.914017 3.354336 4.285668 2.369355 12 H 3.894243 4.740532 4.217470 5.211482 2.846958 13 H 3.474011 4.076640 3.846060 4.639078 2.938862 14 C 3.376910 4.312397 3.007762 3.798649 3.150018 15 H 4.244567 5.244302 3.805166 4.606893 3.833006 16 H 3.859426 4.650175 3.384801 3.943980 3.899010 6 7 8 9 10 6 H 0.000000 7 H 1.770305 0.000000 8 C 3.957371 2.832261 0.000000 9 H 3.865685 2.361709 1.076199 0.000000 10 H 5.014255 3.871671 1.076931 1.765158 0.000000 11 C 2.962437 2.848454 3.044563 3.326114 3.909687 12 H 3.302462 3.053950 3.704867 3.726132 4.565039 13 H 3.283729 3.659508 3.807376 4.258742 4.601179 14 C 4.027285 3.416855 2.229968 2.756271 2.793639 15 H 4.717785 3.845351 2.689315 2.943230 3.083225 16 H 4.702685 4.337787 2.824020 3.588152 3.131709 11 12 13 14 15 11 C 0.000000 12 H 1.075403 0.000000 13 H 1.075579 1.769908 0.000000 14 C 1.490239 2.128813 2.126799 0.000000 15 H 2.129453 2.264871 2.870582 1.076832 0.000000 16 H 2.132306 2.876469 2.266175 1.076500 1.765398 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 1.463566 -0.568327 -0.361442 2 1 0 2.216628 -1.012839 -0.990039 3 6 0 1.315819 0.785501 -0.351481 4 1 0 1.957679 1.397930 -0.961346 5 6 0 0.586494 -1.437014 0.476121 6 1 0 0.807572 -2.479253 0.326182 7 1 0 0.647065 -1.180591 1.518530 8 6 0 0.279462 1.438622 0.505467 9 1 0 0.396382 1.167674 1.540417 10 1 0 0.309213 2.509671 0.397076 11 6 0 -1.610317 -0.846052 -0.186170 12 1 0 -2.253750 -1.264165 0.567267 13 1 0 -1.850022 -1.244914 -1.155872 14 6 0 -1.684161 0.642353 -0.189440 15 1 0 -2.372912 0.997552 0.558239 16 1 0 -1.963032 1.018439 -1.158792 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2866032 3.0658688 2.0805612 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 137.3980010978 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=879586. SCF Done: E(RAM1) = 0.216267592970 A.U. after 17 cycles Convg = 0.5175D-08 -V/T = 1.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.053392764 -0.036881956 0.003328963 2 1 -0.015027493 -0.004984979 0.004924493 3 6 0.056949873 -0.027710162 0.001151189 4 1 -0.003689967 0.015175193 0.005285830 5 6 -0.019311188 0.067793916 0.034771217 6 1 -0.004185567 -0.019623857 0.016033972 7 1 0.028135424 -0.001603261 -0.000767741 8 6 -0.064616386 -0.013725806 0.039581515 9 1 0.014957143 -0.023785321 -0.000957507 10 1 0.014380619 0.013676027 0.015233988 11 6 0.007928536 0.062829488 -0.039748331 12 1 0.001428951 -0.019871978 -0.019957044 13 1 -0.029258114 -0.004625216 0.002920451 14 6 -0.044963326 -0.040773969 -0.045596142 15 1 0.017190264 0.008240424 -0.018541271 16 1 -0.013311535 0.025871457 0.002336419 ------------------------------------------------------------------- Cartesian Forces: Max 0.067793916 RMS 0.028267471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.071272411 RMS 0.017057633 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 --- -0.06434 -0.00348 0.00000 0.00510 0.00794 Eigenvalues --- 0.01491 0.01504 0.01966 0.02501 0.02760 Eigenvalues --- 0.03213 0.03304 0.03612 0.03883 0.04131 Eigenvalues --- 0.04161 0.04708 0.04833 0.04991 0.05445 Eigenvalues --- 0.06115 0.06868 0.07029 0.10177 0.10396 Eigenvalues --- 0.10890 0.12162 0.14165 0.28320 0.29817 Eigenvalues --- 0.31368 0.38677 0.38724 0.38756 0.38793 Eigenvalues --- 0.40497 0.41218 0.42210 0.42845 0.43008 Eigenvalues --- 0.43792 0.71338 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D6 R3 1 -0.69170 -0.58290 0.14440 -0.11156 0.10679 D42 D14 R5 D9 D40 1 -0.10452 0.10360 0.10334 -0.10244 0.10022 RFO step: Lambda0=2.919665145D-02 Lambda=-1.00687185D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.04044684 RMS(Int)= 0.00106636 Iteration 2 RMS(Cart)= 0.00090175 RMS(Int)= 0.00065477 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00065477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03514 0.01501 0.00000 0.01183 0.01183 2.04697 R2 2.57362 -0.00631 0.00000 0.01559 0.01598 2.58961 R3 2.81904 -0.05794 0.00000 -0.07835 -0.07811 2.74094 R4 2.03441 0.01516 0.00000 0.01091 0.01091 2.04532 R5 2.82510 -0.05646 0.00000 -0.06101 -0.06085 2.76425 R6 2.03321 0.01802 0.00000 0.00976 0.00976 2.04297 R7 2.03182 0.01783 0.00000 0.00820 0.00820 2.04002 R8 4.47743 -0.07002 0.00000 0.19200 0.19173 4.66916 R9 2.03372 0.01768 0.00000 0.01069 0.01069 2.04441 R10 2.03510 0.01812 0.00000 0.01196 0.01196 2.04706 R11 4.21403 -0.07127 0.00000 -0.11954 -0.11950 4.09453 R12 2.03222 0.01857 0.00000 0.00871 0.00871 2.04093 R13 2.03255 0.01799 0.00000 0.00896 0.00896 2.04151 R14 2.81614 -0.04254 0.00000 -0.06875 -0.06913 2.74702 R15 2.03492 0.01858 0.00000 0.01198 0.01198 2.04689 R16 2.03429 0.01749 0.00000 0.01115 0.01115 2.04544 A1 2.08338 0.00421 0.00000 -0.00862 -0.00885 2.07453 A2 2.09264 -0.00630 0.00000 0.00052 0.00029 2.09293 A3 2.10712 0.00208 0.00000 0.00800 0.00842 2.11553 A4 2.09056 0.00379 0.00000 -0.00721 -0.00739 2.08317 A5 2.11027 0.00118 0.00000 0.00875 0.00910 2.11937 A6 2.08232 -0.00495 0.00000 -0.00150 -0.00168 2.08064 A7 1.94447 0.00971 0.00000 0.03279 0.03169 1.97616 A8 1.95232 0.01022 0.00000 0.04206 0.03962 1.99195 A9 1.81619 -0.00738 0.00000 -0.04761 -0.04744 1.76875 A10 1.93324 0.00640 0.00000 0.02269 0.02080 1.95404 A11 1.97487 -0.01019 0.00000 -0.00687 -0.00641 1.96846 A12 1.83770 -0.01064 0.00000 -0.05069 -0.04997 1.78774 A13 1.94544 0.01028 0.00000 0.02569 0.02541 1.97086 A14 1.93654 0.00952 0.00000 0.01615 0.01614 1.95268 A15 1.85022 -0.00687 0.00000 0.00978 0.01034 1.86056 A16 1.92216 0.00651 0.00000 0.01031 0.00913 1.93129 A17 1.88120 -0.01123 0.00000 -0.02807 -0.02829 1.85291 A18 1.92633 -0.00962 0.00000 -0.03630 -0.03679 1.88954 A19 1.83582 -0.01101 0.00000 -0.03997 -0.03933 1.79649 A20 1.94566 -0.01466 0.00000 -0.03889 -0.03846 1.90720 A21 1.87095 0.00267 0.00000 -0.01716 -0.01765 1.85330 A22 1.93277 0.00518 0.00000 0.02165 0.01908 1.95185 A23 1.93929 0.00738 0.00000 0.03455 0.03372 1.97300 A24 1.93623 0.00917 0.00000 0.03448 0.03365 1.96988 A25 1.88843 0.00422 0.00000 0.02244 0.02214 1.91057 A26 1.80191 -0.01052 0.00000 -0.03393 -0.03432 1.76759 A27 1.96489 -0.01492 0.00000 -0.04408 -0.04412 1.92076 A28 1.93866 0.00657 0.00000 0.01988 0.02027 1.95893 A29 1.94308 0.00806 0.00000 0.02232 0.02251 1.96559 A30 1.92228 0.00530 0.00000 0.00979 0.00807 1.93035 D1 -0.01169 -0.00016 0.00000 -0.01441 -0.01448 -0.02617 D2 3.13902 -0.00190 0.00000 -0.02011 -0.02002 3.11901 D3 3.14075 0.00126 0.00000 -0.00387 -0.00409 3.13666 D4 0.00827 -0.00048 0.00000 -0.00957 -0.00963 -0.00135 D5 -0.02601 -0.00955 0.00000 -0.02983 -0.03075 -0.05676 D6 2.14843 0.01391 0.00000 0.05649 0.05763 2.20606 D7 -2.15960 0.00204 0.00000 -0.00979 -0.01000 -2.16960 D8 3.10468 -0.01091 0.00000 -0.04049 -0.04130 3.06338 D9 -1.00407 0.01255 0.00000 0.04584 0.04708 -0.95699 D10 0.97109 0.00067 0.00000 -0.02044 -0.02055 0.95054 D11 0.98265 -0.01226 0.00000 -0.04948 -0.04978 0.93287 D12 3.13177 0.01033 0.00000 -0.00622 -0.00627 3.12550 D13 -1.05971 -0.00017 0.00000 -0.03511 -0.03547 -1.09518 D14 -2.14986 -0.01404 0.00000 -0.05512 -0.05528 -2.20514 D15 -0.00075 0.00855 0.00000 -0.01185 -0.01176 -0.01251 D16 2.09096 -0.00196 0.00000 -0.04075 -0.04097 2.04999 D17 -2.89522 -0.00526 0.00000 -0.00816 -0.00840 -2.90362 D18 1.29229 0.00318 0.00000 0.01129 0.01066 1.30295 D19 -0.82979 -0.00100 0.00000 0.00349 0.00317 -0.82662 D20 1.27457 -0.00668 0.00000 -0.01338 -0.01324 1.26133 D21 -0.82110 0.00176 0.00000 0.00607 0.00582 -0.81529 D22 -2.94318 -0.00242 0.00000 -0.00173 -0.00167 -2.94485 D23 -0.83920 -0.00161 0.00000 -0.00366 -0.00301 -0.84221 D24 -2.93488 0.00684 0.00000 0.01579 0.01605 -2.91882 D25 1.22623 0.00266 0.00000 0.00799 0.00856 1.23479 D26 0.91673 -0.00001 0.00000 0.00696 0.00665 0.92337 D27 2.97258 0.00413 0.00000 0.02267 0.02200 2.99458 D28 -1.23811 -0.00331 0.00000 -0.00803 -0.00766 -1.24577 D29 -1.16829 -0.00263 0.00000 -0.01389 -0.01381 -1.18210 D30 0.88756 0.00151 0.00000 0.00183 0.00154 0.88911 D31 2.96006 -0.00593 0.00000 -0.02887 -0.02811 2.93194 D32 3.01510 0.00203 0.00000 0.01225 0.01182 3.02692 D33 -1.21223 0.00617 0.00000 0.02797 0.02717 -1.18506 D34 0.86026 -0.00127 0.00000 -0.00273 -0.00249 0.85777 D35 -0.03874 0.00002 0.00000 -0.00016 -0.00039 -0.03913 D36 -2.00487 0.00680 0.00000 0.01748 0.01747 -1.98740 D37 2.12921 -0.01052 0.00000 -0.02537 -0.02563 2.10358 D38 1.95828 -0.00776 0.00000 -0.03959 -0.04037 1.91791 D39 -0.00785 -0.00099 0.00000 -0.02194 -0.02251 -0.03036 D40 -2.15696 -0.01831 0.00000 -0.06480 -0.06561 -2.22257 D41 -2.16673 0.01079 0.00000 0.03788 0.03845 -2.12828 D42 2.15032 0.01757 0.00000 0.05552 0.05632 2.20664 D43 0.00122 0.00025 0.00000 0.01267 0.01322 0.01444 Item Value Threshold Converged? Maximum Force 0.071272 0.000450 NO RMS Force 0.017058 0.000300 NO Maximum Displacement 0.113602 0.001800 NO RMS Displacement 0.040739 0.001200 NO Predicted change in Energy=-2.013034D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.498552 0.695883 -0.045821 2 1 0 -5.580122 0.741318 -0.007210 3 6 0 -3.784743 1.863937 0.017542 4 1 0 -4.313555 2.806235 0.079887 5 6 0 -3.831279 -0.588765 -0.136405 6 1 0 -4.513327 -1.426835 -0.101639 7 1 0 -3.136033 -0.667954 -0.958445 8 6 0 -2.322092 1.866052 -0.001680 9 1 0 -1.910974 1.324202 -0.842984 10 1 0 -1.919272 2.870790 0.039413 11 6 0 -2.329346 -0.495447 1.823292 12 1 0 -1.649987 -1.316192 1.646436 13 1 0 -2.908515 -0.640182 2.723684 14 6 0 -1.678084 0.803198 1.773234 15 1 0 -0.612691 0.720948 1.595952 16 1 0 -1.872506 1.400675 2.654606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083212 0.000000 3 C 1.370360 2.117610 0.000000 4 H 2.122171 2.423975 1.082338 0.000000 5 C 1.450440 2.200968 2.457969 3.435898 0.000000 6 H 2.123503 2.418234 3.372569 4.241667 1.081092 7 H 2.132930 2.977325 2.789955 3.812438 1.079531 8 C 2.471482 3.446711 1.462779 2.203752 2.884775 9 H 2.779535 3.808007 2.131391 2.969934 2.801119 10 H 3.374933 4.235404 2.119957 2.395496 3.956666 11 C 3.101339 3.930378 3.308414 4.228197 2.470815 12 H 3.876402 4.734326 4.162174 5.151996 2.909588 13 H 3.461711 4.062488 3.789669 4.565259 3.005703 14 C 3.357903 4.289488 2.940346 3.718237 3.196956 15 H 4.218525 5.219761 3.722864 4.510351 3.882746 16 H 3.832121 4.611554 3.290193 3.816215 3.947709 6 7 8 9 10 6 H 0.000000 7 H 1.790798 0.000000 8 C 3.956591 2.828266 0.000000 9 H 3.858762 2.341536 1.081856 0.000000 10 H 5.021813 3.872847 1.083259 1.780626 0.000000 11 C 3.056570 2.901476 2.984502 3.255025 3.831701 12 H 3.356594 3.068215 3.646188 3.638269 4.492867 13 H 3.343156 3.689256 3.748695 4.192256 4.528889 14 C 4.065316 3.428115 2.166732 2.677738 2.709104 15 H 4.765475 3.849837 2.604945 2.828049 2.958341 16 H 4.750330 4.350846 2.733963 3.498637 3.000443 11 12 13 14 15 11 C 0.000000 12 H 1.080014 0.000000 13 H 1.080320 1.789231 0.000000 14 C 1.453659 2.123365 2.121476 0.000000 15 H 2.116177 2.286585 2.897458 1.083170 0.000000 16 H 2.120156 2.906422 2.289800 1.082402 1.780424 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 1.502979 -0.446140 -0.361072 2 1 0 2.286075 -0.795792 -1.022777 3 6 0 1.198323 0.889826 -0.344722 4 1 0 1.759924 1.569849 -0.972121 5 6 0 0.780472 -1.392004 0.467844 6 1 0 1.073216 -2.418668 0.297488 7 1 0 0.773832 -1.143127 1.518274 8 6 0 0.132548 1.418806 0.506175 9 1 0 0.243890 1.137496 1.544866 10 1 0 0.034751 2.493318 0.409684 11 6 0 -1.554695 -0.939317 -0.200734 12 1 0 -2.127070 -1.442205 0.564720 13 1 0 -1.733804 -1.361482 -1.178889 14 6 0 -1.711667 0.505550 -0.171735 15 1 0 -2.402738 0.827462 0.597714 16 1 0 -1.995841 0.912822 -1.133488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3478345 3.0908695 2.1061051 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 137.8731176837 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=879586. SCF Done: E(RAM1) = 0.195924656214 A.U. after 14 cycles Convg = 0.9620D-08 -V/T = 1.0092 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 0.039192921 -0.033301954 0.000952072 2 1 -0.011824497 -0.003479736 0.006612145 3 6 0.048003615 -0.017284236 -0.000971471 4 1 -0.003187312 0.011422394 0.006999572 5 6 -0.021860355 0.053919461 0.019685708 6 1 -0.001710207 -0.016250794 0.013503587 7 1 0.026043273 -0.002301481 0.004059992 8 6 -0.054289663 -0.004097813 0.024335926 9 1 0.013509033 -0.021440418 0.002720241 10 1 0.012674438 0.009585873 0.013342753 11 6 0.013530979 0.050640508 -0.023595929 12 1 -0.002112148 -0.016611115 -0.019214209 13 1 -0.026537695 -0.004448580 -0.001040865 14 6 -0.031597475 -0.037946679 -0.028089862 15 1 0.012499482 0.008725962 -0.017854712 16 1 -0.012334389 0.022868607 -0.001444950 ------------------------------------------------------------------- Cartesian Forces: Max 0.054289663 RMS 0.022513301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054479340 RMS 0.013737511 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 --- -0.08535 0.00000 0.00270 0.00534 0.00795 Eigenvalues --- 0.01497 0.01529 0.01965 0.02501 0.02756 Eigenvalues --- 0.03223 0.03300 0.03621 0.03856 0.04131 Eigenvalues --- 0.04145 0.04696 0.04818 0.05096 0.05408 Eigenvalues --- 0.06350 0.06863 0.07052 0.10119 0.10404 Eigenvalues --- 0.10888 0.12117 0.14160 0.28587 0.29791 Eigenvalues --- 0.31381 0.38677 0.38724 0.38756 0.38793 Eigenvalues --- 0.40501 0.41218 0.42210 0.42815 0.43006 Eigenvalues --- 0.43769 0.71277 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D6 D9 1 -0.73219 -0.49454 0.14065 -0.12924 -0.11910 D40 D42 D14 D11 R3 1 0.11878 -0.11794 0.11442 0.10658 0.10412 RFO step: Lambda0=9.014148602D-03 Lambda=-8.08091337D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.546 Iteration 1 RMS(Cart)= 0.04975029 RMS(Int)= 0.00215850 Iteration 2 RMS(Cart)= 0.00157472 RMS(Int)= 0.00156205 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00156205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00156205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04697 0.01190 0.00000 0.01706 0.01706 2.06403 R2 2.58961 0.00079 0.00000 0.02804 0.02848 2.61808 R3 2.74094 -0.04403 0.00000 -0.09678 -0.09657 2.64436 R4 2.04532 0.01190 0.00000 0.01667 0.01667 2.06199 R5 2.76425 -0.04457 0.00000 -0.09938 -0.09912 2.66513 R6 2.04297 0.01411 0.00000 0.01570 0.01570 2.05867 R7 2.04002 0.01385 0.00000 0.01374 0.01374 2.05376 R8 4.66916 -0.05337 0.00000 0.00445 0.00423 4.67340 R9 2.04441 0.01376 0.00000 0.01461 0.01461 2.05903 R10 2.04706 0.01411 0.00000 0.01592 0.01592 2.06298 R11 4.09453 -0.05448 0.00000 -0.03735 -0.03741 4.05712 R12 2.04093 0.01444 0.00000 0.01498 0.01498 2.05591 R13 2.04151 0.01396 0.00000 0.01446 0.01446 2.05597 R14 2.74702 -0.03258 0.00000 -0.09310 -0.09353 2.65349 R15 2.04689 0.01455 0.00000 0.01593 0.01593 2.06282 R16 2.04544 0.01366 0.00000 0.01498 0.01498 2.06043 A1 2.07453 0.00267 0.00000 -0.01132 -0.01127 2.06326 A2 2.09293 -0.00474 0.00000 -0.00105 -0.00101 2.09192 A3 2.11553 0.00205 0.00000 0.01202 0.01179 2.12732 A4 2.08317 0.00247 0.00000 -0.01151 -0.01152 2.07166 A5 2.11937 0.00104 0.00000 0.00792 0.00772 2.12709 A6 2.08064 -0.00350 0.00000 0.00366 0.00365 2.08429 A7 1.97616 0.00845 0.00000 0.04008 0.03788 2.01404 A8 1.99195 0.00949 0.00000 0.05716 0.05345 2.04540 A9 1.76875 -0.00745 0.00000 -0.03791 -0.03724 1.73151 A10 1.95404 0.00471 0.00000 0.02515 0.02032 1.97436 A11 1.96846 -0.00842 0.00000 -0.03193 -0.03145 1.93702 A12 1.78774 -0.01074 0.00000 -0.07375 -0.07265 1.71508 A13 1.97086 0.00982 0.00000 0.05633 0.05375 2.02460 A14 1.95268 0.00863 0.00000 0.04223 0.04046 1.99314 A15 1.86056 -0.00615 0.00000 -0.02492 -0.02420 1.83636 A16 1.93129 0.00513 0.00000 0.02495 0.02021 1.95150 A17 1.85291 -0.01107 0.00000 -0.06842 -0.06780 1.78512 A18 1.88954 -0.00891 0.00000 -0.04353 -0.04336 1.84618 A19 1.79649 -0.01101 0.00000 -0.06937 -0.06914 1.72735 A20 1.90720 -0.01398 0.00000 -0.07548 -0.07507 1.83214 A21 1.85330 0.00268 0.00000 0.00731 0.00716 1.86046 A22 1.95185 0.00372 0.00000 0.02343 0.01651 1.96836 A23 1.97300 0.00707 0.00000 0.04622 0.04519 2.01819 A24 1.96988 0.00843 0.00000 0.04902 0.04765 2.01753 A25 1.91057 0.00393 0.00000 0.01021 0.01005 1.92061 A26 1.76759 -0.01046 0.00000 -0.06337 -0.06330 1.70428 A27 1.92076 -0.01433 0.00000 -0.07457 -0.07419 1.84657 A28 1.95893 0.00658 0.00000 0.04436 0.04370 2.00263 A29 1.96559 0.00785 0.00000 0.04700 0.04596 2.01155 A30 1.93035 0.00397 0.00000 0.02168 0.01576 1.94611 D1 -0.02617 -0.00018 0.00000 -0.00093 -0.00098 -0.02715 D2 3.11901 -0.00237 0.00000 -0.02321 -0.02303 3.09597 D3 3.13666 0.00156 0.00000 0.01773 0.01750 -3.12902 D4 -0.00135 -0.00063 0.00000 -0.00455 -0.00455 -0.00590 D5 -0.05676 -0.00839 0.00000 -0.01641 -0.01786 -0.07462 D6 2.20606 0.01511 0.00000 0.11037 0.11229 2.31835 D7 -2.16960 0.00213 0.00000 0.02554 0.02520 -2.14440 D8 3.06338 -0.01006 0.00000 -0.03539 -0.03676 3.02662 D9 -0.95699 0.01344 0.00000 0.09140 0.09339 -0.86359 D10 0.95054 0.00046 0.00000 0.00657 0.00630 0.95684 D11 0.93287 -0.01229 0.00000 -0.07909 -0.08083 0.85204 D12 3.12550 0.00943 0.00000 0.03354 0.03482 -3.12286 D13 -1.09518 -0.00037 0.00000 -0.01116 -0.01110 -1.10627 D14 -2.20514 -0.01449 0.00000 -0.10131 -0.10301 -2.30816 D15 -0.01251 0.00724 0.00000 0.01132 0.01264 0.00013 D16 2.04999 -0.00257 0.00000 -0.03338 -0.03328 2.01672 D17 -2.90362 -0.00503 0.00000 -0.02777 -0.02665 -2.93027 D18 1.30295 0.00286 0.00000 0.01620 0.01469 1.31764 D19 -0.82662 -0.00100 0.00000 -0.00457 -0.00455 -0.83118 D20 1.26133 -0.00639 0.00000 -0.03653 -0.03487 1.22646 D21 -0.81529 0.00151 0.00000 0.00743 0.00647 -0.80882 D22 -2.94485 -0.00235 0.00000 -0.01334 -0.01277 -2.95763 D23 -0.84221 -0.00114 0.00000 -0.00499 -0.00361 -0.84582 D24 -2.91882 0.00675 0.00000 0.03897 0.03773 -2.88110 D25 1.23479 0.00289 0.00000 0.01821 0.01848 1.25328 D26 0.92337 0.00000 0.00000 0.00131 0.00113 0.92450 D27 2.99458 0.00381 0.00000 0.02377 0.02260 3.01718 D28 -1.24577 -0.00289 0.00000 -0.01450 -0.01337 -1.25914 D29 -1.18210 -0.00253 0.00000 -0.01596 -0.01592 -1.19801 D30 0.88911 0.00128 0.00000 0.00651 0.00556 0.89466 D31 2.93194 -0.00542 0.00000 -0.03177 -0.03041 2.90153 D32 3.02692 0.00196 0.00000 0.01383 0.01321 3.04013 D33 -1.18506 0.00577 0.00000 0.03630 0.03469 -1.15038 D34 0.85777 -0.00093 0.00000 -0.00197 -0.00129 0.85649 D35 -0.03913 0.00013 0.00000 0.00149 0.00149 -0.03764 D36 -1.98740 0.00693 0.00000 0.04811 0.04889 -1.93851 D37 2.10358 -0.01001 0.00000 -0.05448 -0.05539 2.04819 D38 1.91791 -0.00799 0.00000 -0.05440 -0.05535 1.86256 D39 -0.03036 -0.00119 0.00000 -0.00778 -0.00795 -0.03832 D40 -2.22257 -0.01813 0.00000 -0.11037 -0.11224 -2.33480 D41 -2.12828 0.01071 0.00000 0.06125 0.06233 -2.06595 D42 2.20664 0.01751 0.00000 0.10787 0.10972 2.31636 D43 0.01444 0.00056 0.00000 0.00528 0.00544 0.01988 Item Value Threshold Converged? Maximum Force 0.054479 0.000450 NO RMS Force 0.013738 0.000300 NO Maximum Displacement 0.133436 0.001800 NO RMS Displacement 0.049773 0.001200 NO Predicted change in Energy=-3.430820D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.467470 0.668576 -0.028441 2 1 0 -5.555142 0.724629 0.054080 3 6 0 -3.743732 1.847967 0.039795 4 1 0 -4.284932 2.789354 0.147137 5 6 0 -3.841378 -0.576848 -0.151197 6 1 0 -4.501836 -1.440533 -0.083076 7 1 0 -3.084632 -0.678212 -0.924630 8 6 0 -2.334124 1.860279 -0.003520 9 1 0 -1.875681 1.278206 -0.802411 10 1 0 -1.892604 2.855352 0.078082 11 6 0 -2.335109 -0.457259 1.806571 12 1 0 -1.699366 -1.311581 1.583904 13 1 0 -2.979126 -0.624438 2.667371 14 6 0 -1.707107 0.797518 1.753387 15 1 0 -0.639116 0.764804 1.529978 16 1 0 -1.919723 1.460048 2.592833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092238 0.000000 3 C 1.385430 2.131502 0.000000 4 H 2.135848 2.425940 1.091160 0.000000 5 C 1.399336 2.161705 2.434284 3.408381 0.000000 6 H 2.110097 2.411679 3.376989 4.241697 1.089402 7 H 2.128200 3.004873 2.783183 3.822750 1.086802 8 C 2.443755 3.415842 1.410326 2.165994 2.869357 9 H 2.772733 3.818175 2.126864 2.998282 2.780157 10 H 3.379833 4.237304 2.107834 2.394234 3.953516 11 C 3.030138 3.851844 3.227969 4.134734 2.473055 12 H 3.766042 4.620988 4.067732 5.056394 2.852828 13 H 3.339828 3.909620 3.688030 4.439672 2.947892 14 C 3.288030 4.207176 2.861412 3.632166 3.173553 15 H 4.134516 5.132953 3.610059 4.393521 3.857572 16 H 3.740123 4.494706 3.161565 3.652766 3.920638 6 7 8 9 10 6 H 0.000000 7 H 1.815988 0.000000 8 C 3.949767 2.802792 0.000000 9 H 3.847815 2.303057 1.089590 0.000000 10 H 5.028787 3.861662 1.091682 1.806361 0.000000 11 C 3.038470 2.840785 2.940648 3.166970 3.762563 12 H 3.263325 2.934768 3.603266 3.525987 4.434881 13 H 3.248017 3.593952 3.704525 4.108167 4.471453 14 C 4.023926 3.353674 2.146935 2.606066 2.660025 15 H 4.731391 3.753391 2.534706 2.689371 2.837186 16 H 4.716055 4.278051 2.659504 3.400396 2.876036 11 12 13 14 15 11 C 0.000000 12 H 1.087941 0.000000 13 H 1.087972 1.812140 0.000000 14 C 1.404166 2.115912 2.115505 0.000000 15 H 2.108634 2.332040 2.949459 1.091598 0.000000 16 H 2.113486 2.957773 2.339439 1.090332 1.803603 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 1.482402 -0.395497 -0.351842 2 1 0 2.259037 -0.705306 -1.054580 3 6 0 1.109909 0.938795 -0.333650 4 1 0 1.621230 1.634669 -1.000688 5 6 0 0.861421 -1.347502 0.464375 6 1 0 1.157678 -2.380538 0.285868 7 1 0 0.762663 -1.108143 1.519881 8 6 0 0.078662 1.412745 0.503560 9 1 0 0.132735 1.106914 1.547949 10 1 0 -0.123544 2.480871 0.403614 11 6 0 -1.488924 -0.971647 -0.206904 12 1 0 -1.982543 -1.541834 0.577215 13 1 0 -1.579318 -1.436602 -1.186358 14 6 0 -1.698785 0.416324 -0.172575 15 1 0 -2.367214 0.757864 0.619977 16 1 0 -1.948834 0.872798 -1.130661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4004256 3.2207899 2.1780070 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 138.9216850158 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=879586. SCF Done: E(RAM1) = 0.161678808249 A.U. after 14 cycles Convg = 0.7288D-08 -V/T = 1.0076 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 0.016176341 -0.021455426 -0.000298729 2 1 -0.006634072 -0.001674864 0.008224099 3 6 0.027045224 -0.002585816 -0.003150927 4 1 -0.002412446 0.005941788 0.008172684 5 6 -0.019733377 0.026385539 0.001391795 6 1 0.001475726 -0.010875393 0.009712310 7 1 0.021367535 -0.002400301 0.009776550 8 6 -0.031970069 0.009589665 0.000227343 9 1 0.010848127 -0.017323949 0.007757472 10 1 0.009711973 0.003997705 0.010247836 11 6 0.015753238 0.026349198 -0.003773338 12 1 -0.006003368 -0.010703878 -0.017308067 13 1 -0.021419344 -0.003002063 -0.006290929 14 6 -0.009463614 -0.028295818 -0.002677756 15 1 0.005732655 0.008523928 -0.016011209 16 1 -0.010474527 0.017529685 -0.005999134 ------------------------------------------------------------------- Cartesian Forces: Max 0.031970069 RMS 0.013682914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032466167 RMS 0.008731396 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 --- -0.09736 -0.00103 0.00001 0.00568 0.00796 Eigenvalues --- 0.01496 0.01590 0.01964 0.02501 0.02747 Eigenvalues --- 0.03232 0.03279 0.03510 0.03763 0.03971 Eigenvalues --- 0.04134 0.04668 0.04731 0.05102 0.05292 Eigenvalues --- 0.06417 0.06854 0.07050 0.09955 0.10525 Eigenvalues --- 0.10880 0.12013 0.14143 0.29445 0.30419 Eigenvalues --- 0.31615 0.38677 0.38723 0.38756 0.38793 Eigenvalues --- 0.40503 0.41218 0.42208 0.42753 0.42997 Eigenvalues --- 0.43732 0.71546 Eigenvectors required to have negative eigenvalues: R8 R11 D6 D40 D42 1 0.67268 0.50933 0.16068 -0.15216 0.15130 D9 D14 R14 D11 A12 1 0.14732 -0.14157 -0.13425 -0.12835 -0.09578 RFO step: Lambda0=1.095617038D-04 Lambda=-5.36289690D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.326 Iteration 1 RMS(Cart)= 0.05129360 RMS(Int)= 0.00372307 Iteration 2 RMS(Cart)= 0.00531664 RMS(Int)= 0.00078146 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00078145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06403 0.00714 0.00000 0.00542 0.00542 2.06945 R2 2.61808 0.01028 0.00000 0.01364 0.01389 2.63198 R3 2.64436 -0.01831 0.00000 -0.01173 -0.01168 2.63269 R4 2.06199 0.00713 0.00000 0.00601 0.00601 2.06801 R5 2.66513 -0.01949 0.00000 -0.02820 -0.02798 2.63715 R6 2.05867 0.00833 0.00000 0.00536 0.00536 2.06403 R7 2.05376 0.00814 0.00000 0.00568 0.00568 2.05944 R8 4.67340 -0.03247 0.00000 -0.23396 -0.23407 4.43933 R9 2.05903 0.00813 0.00000 0.00368 0.00368 2.06271 R10 2.06298 0.00834 0.00000 0.00334 0.00334 2.06632 R11 4.05712 -0.02719 0.00000 0.08111 0.08106 4.13818 R12 2.05591 0.00844 0.00000 0.00602 0.00602 2.06193 R13 2.05597 0.00816 0.00000 0.00527 0.00527 2.06124 R14 2.65349 -0.01313 0.00000 -0.02124 -0.02150 2.63199 R15 2.06282 0.00863 0.00000 0.00359 0.00359 2.06642 R16 2.06043 0.00808 0.00000 0.00348 0.00348 2.06391 A1 2.06326 0.00072 0.00000 -0.00122 -0.00136 2.06190 A2 2.09192 -0.00243 0.00000 -0.00009 -0.00023 2.09169 A3 2.12732 0.00163 0.00000 0.00060 0.00069 2.12802 A4 2.07166 0.00080 0.00000 -0.00272 -0.00301 2.06865 A5 2.12709 0.00041 0.00000 -0.00436 -0.00416 2.12293 A6 2.08429 -0.00125 0.00000 0.00661 0.00632 2.09061 A7 2.01404 0.00623 0.00000 0.01478 0.01465 2.02869 A8 2.04540 0.00763 0.00000 0.02287 0.02257 2.06796 A9 1.73151 -0.00563 0.00000 0.01285 0.01305 1.74457 A10 1.97436 0.00254 0.00000 0.01037 0.00852 1.98287 A11 1.93702 -0.00659 0.00000 -0.03591 -0.03610 1.90091 A12 1.71508 -0.01042 0.00000 -0.04361 -0.04375 1.67134 A13 2.02460 0.00831 0.00000 0.03585 0.03273 2.05733 A14 1.99314 0.00688 0.00000 0.03125 0.02994 2.02308 A15 1.83636 -0.00583 0.00000 -0.04348 -0.04301 1.79335 A16 1.95150 0.00281 0.00000 0.01985 0.01787 1.96937 A17 1.78512 -0.01059 0.00000 -0.06046 -0.05996 1.72515 A18 1.84618 -0.00640 0.00000 -0.00542 -0.00489 1.84129 A19 1.72735 -0.01080 0.00000 -0.04891 -0.04914 1.67822 A20 1.83214 -0.01292 0.00000 -0.05725 -0.05726 1.77488 A21 1.86046 0.00378 0.00000 0.03203 0.03170 1.89216 A22 1.96836 0.00178 0.00000 0.01007 0.00717 1.97553 A23 2.01819 0.00595 0.00000 0.02018 0.02044 2.03863 A24 2.01753 0.00679 0.00000 0.02322 0.02338 2.04091 A25 1.92061 0.00277 0.00000 -0.01426 -0.01434 1.90628 A26 1.70428 -0.00946 0.00000 -0.04118 -0.04060 1.66368 A27 1.84657 -0.01230 0.00000 -0.04462 -0.04410 1.80247 A28 2.00263 0.00587 0.00000 0.03012 0.02894 2.03157 A29 2.01155 0.00679 0.00000 0.03117 0.02991 2.04146 A30 1.94611 0.00191 0.00000 0.01763 0.01500 1.96111 D1 -0.02715 0.00041 0.00000 0.01720 0.01718 -0.00996 D2 3.09597 -0.00228 0.00000 -0.01271 -0.01257 3.08340 D3 -3.12902 0.00253 0.00000 0.03803 0.03796 -3.09106 D4 -0.00590 -0.00015 0.00000 0.00812 0.00821 0.00230 D5 -0.07462 -0.00606 0.00000 0.02346 0.02327 -0.05135 D6 2.31835 0.01564 0.00000 0.08821 0.08850 2.40685 D7 -2.14440 0.00258 0.00000 0.05165 0.05166 -2.09274 D8 3.02662 -0.00815 0.00000 0.00227 0.00212 3.02875 D9 -0.86359 0.01356 0.00000 0.06702 0.06735 -0.79624 D10 0.95684 0.00050 0.00000 0.03046 0.03051 0.98735 D11 0.85204 -0.01179 0.00000 -0.05710 -0.05816 0.79388 D12 -3.12286 0.00858 0.00000 0.04429 0.04508 -3.07778 D13 -1.10627 0.00072 0.00000 0.02654 0.02674 -1.07954 D14 -2.30816 -0.01448 0.00000 -0.08732 -0.08838 -2.39654 D15 0.00013 0.00590 0.00000 0.01407 0.01486 0.01499 D16 2.01672 -0.00196 0.00000 -0.00368 -0.00349 2.01323 D17 -2.93027 -0.00411 0.00000 -0.02047 -0.01949 -2.94976 D18 1.31764 0.00206 0.00000 0.00492 0.00408 1.32172 D19 -0.83118 -0.00093 0.00000 -0.00818 -0.00801 -0.83919 D20 1.22646 -0.00537 0.00000 -0.02922 -0.02786 1.19861 D21 -0.80882 0.00081 0.00000 -0.00382 -0.00428 -0.81310 D22 -2.95763 -0.00218 0.00000 -0.01692 -0.01638 -2.97401 D23 -0.84582 -0.00038 0.00000 -0.00494 -0.00447 -0.85028 D24 -2.88110 0.00579 0.00000 0.02046 0.01911 -2.86199 D25 1.25328 0.00280 0.00000 0.00736 0.00701 1.26029 D26 0.92450 -0.00007 0.00000 -0.00002 0.00060 0.92510 D27 3.01718 0.00283 0.00000 0.00816 0.00857 3.02575 D28 -1.25914 -0.00211 0.00000 -0.00078 0.00000 -1.25914 D29 -1.19801 -0.00211 0.00000 0.00565 0.00504 -1.19297 D30 0.89466 0.00079 0.00000 0.01383 0.01302 0.90768 D31 2.90153 -0.00414 0.00000 0.00489 0.00444 2.90597 D32 3.04013 0.00182 0.00000 0.01168 0.01170 3.05182 D33 -1.15038 0.00472 0.00000 0.01987 0.01967 -1.13071 D34 0.85649 -0.00022 0.00000 0.01092 0.01110 0.86758 D35 -0.03764 0.00019 0.00000 -0.00083 -0.00069 -0.03834 D36 -1.93851 0.00692 0.00000 0.04209 0.04273 -1.89578 D37 2.04819 -0.00909 0.00000 -0.04817 -0.04870 1.99948 D38 1.86256 -0.00772 0.00000 -0.03075 -0.03085 1.83171 D39 -0.03832 -0.00098 0.00000 0.01217 0.01258 -0.02574 D40 -2.33480 -0.01699 0.00000 -0.07810 -0.07886 -2.41366 D41 -2.06595 0.00985 0.00000 0.03550 0.03573 -2.03022 D42 2.31636 0.01658 0.00000 0.07842 0.07916 2.39552 D43 0.01988 0.00057 0.00000 -0.01184 -0.01228 0.00760 Item Value Threshold Converged? Maximum Force 0.032466 0.000450 NO RMS Force 0.008731 0.000300 NO Maximum Displacement 0.173288 0.001800 NO RMS Displacement 0.056008 0.001200 NO Predicted change in Energy=-2.047001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.439510 0.664551 0.005737 2 1 0 -5.527083 0.705159 0.127380 3 6 0 -3.729744 1.862470 0.038346 4 1 0 -4.285239 2.795498 0.174246 5 6 0 -3.799720 -0.568118 -0.104187 6 1 0 -4.434925 -1.451788 -0.011324 7 1 0 -3.005107 -0.677337 -0.841980 8 6 0 -2.336726 1.890269 -0.040366 9 1 0 -1.855766 1.267494 -0.796860 10 1 0 -1.872207 2.875418 0.056270 11 6 0 -2.375821 -0.454435 1.760828 12 1 0 -1.774979 -1.327881 1.502692 13 1 0 -3.070827 -0.638405 2.581121 14 6 0 -1.729391 0.779171 1.746242 15 1 0 -0.663885 0.766884 1.500707 16 1 0 -1.960149 1.468913 2.561011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095108 0.000000 3 C 1.392782 2.139562 0.000000 4 H 2.143159 2.431850 1.094342 0.000000 5 C 1.393157 2.158389 2.435769 3.409863 0.000000 6 H 2.116413 2.421667 3.388813 4.253972 1.092237 7 H 2.139346 3.035016 2.784007 3.838234 1.089807 8 C 2.434382 3.407493 1.395518 2.159213 2.861484 9 H 2.771901 3.827403 2.136202 3.029881 2.761924 10 H 3.388441 4.251258 2.115852 2.417235 3.949556 11 C 2.931090 3.734068 3.188746 4.089643 2.349190 12 H 3.648341 4.483640 4.017930 5.006838 2.694230 13 H 3.194306 3.722796 3.626879 4.365722 2.783362 14 C 3.222924 4.129002 2.844619 3.615121 3.086346 15 H 4.062112 5.053765 3.569076 4.357634 3.767144 16 H 3.650158 4.385077 3.106476 3.586434 3.825806 6 7 8 9 10 6 H 0.000000 7 H 1.825964 0.000000 8 C 3.946217 2.771628 0.000000 9 H 3.829311 2.259511 1.091537 0.000000 10 H 5.029593 3.835672 1.093450 1.820308 0.000000 11 C 2.893985 2.687061 2.956935 3.126862 3.774528 12 H 3.063154 2.726520 3.612905 3.468492 4.446269 13 H 3.040252 3.423954 3.715547 4.064428 4.489823 14 C 3.922516 3.232299 2.189832 2.592643 2.696415 15 H 4.629199 3.613209 2.536789 2.636286 2.827075 16 H 4.612149 4.156763 2.662051 3.365525 2.873972 11 12 13 14 15 11 C 0.000000 12 H 1.091126 0.000000 13 H 1.090760 1.821430 0.000000 14 C 1.392790 2.121571 2.122732 0.000000 15 H 2.118964 2.371197 2.989230 1.093500 0.000000 16 H 2.124227 2.996062 2.382183 1.092173 1.815872 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 1.411007 -0.504153 -0.339788 2 1 0 2.142712 -0.894412 -1.055028 3 6 0 1.171765 0.867872 -0.327470 4 1 0 1.729132 1.501809 -1.023926 5 6 0 0.699796 -1.383361 0.473882 6 1 0 0.884470 -2.447633 0.312013 7 1 0 0.554369 -1.119954 1.521330 8 6 0 0.206076 1.435035 0.505140 9 1 0 0.173068 1.107018 1.545702 10 1 0 0.052762 2.512028 0.394619 11 6 0 -1.492721 -0.879416 -0.202580 12 1 0 -1.991248 -1.431433 0.595733 13 1 0 -1.546394 -1.380756 -1.169811 14 6 0 -1.646713 0.504833 -0.200026 15 1 0 -2.276944 0.922482 0.589987 16 1 0 -1.817187 0.985983 -1.165570 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3603274 3.3747610 2.2398842 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 139.6100370968 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=879586. SCF Done: E(RAM1) = 0.141828676277 A.U. after 14 cycles Convg = 0.5849D-08 -V/T = 1.0067 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012552938 -0.015915922 -0.000941404 2 1 -0.004202176 -0.001199399 0.007086853 3 6 0.017607439 -0.003419470 -0.003099668 4 1 -0.001526876 0.003930969 0.007045774 5 6 -0.016636262 0.020333469 0.000032026 6 1 0.002195327 -0.008004458 0.008208533 7 1 0.016654875 -0.001231830 0.009376855 8 6 -0.022875680 0.009461191 -0.002372098 9 1 0.008651635 -0.013934617 0.008366356 10 1 0.007628530 0.002258982 0.008243937 11 6 0.012683604 0.017109989 -0.000745912 12 1 -0.005464244 -0.007208007 -0.014545881 13 1 -0.017117434 -0.001343362 -0.006861701 14 6 -0.004605233 -0.022019196 0.000269399 15 1 0.003330096 0.007256108 -0.013520264 16 1 -0.008876538 0.013925552 -0.006542806 ------------------------------------------------------------------- Cartesian Forces: Max 0.022875680 RMS 0.010527286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026348133 RMS 0.006916775 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 --- -0.09740 0.00000 0.00566 0.00766 0.00912 Eigenvalues --- 0.01496 0.01607 0.01965 0.02499 0.02743 Eigenvalues --- 0.03221 0.03271 0.03490 0.03728 0.03951 Eigenvalues --- 0.04138 0.04616 0.04723 0.05060 0.05208 Eigenvalues --- 0.06464 0.06857 0.07028 0.09829 0.10505 Eigenvalues --- 0.10870 0.11924 0.14132 0.29594 0.30437 Eigenvalues --- 0.31585 0.38677 0.38724 0.38756 0.38793 Eigenvalues --- 0.40503 0.41220 0.42208 0.42751 0.43010 Eigenvalues --- 0.43726 0.71568 Eigenvectors required to have negative eigenvalues: R8 R11 D6 D40 D42 1 0.67869 0.50337 0.16094 -0.15480 0.15398 D9 D14 R14 D11 A12 1 0.14839 -0.14340 -0.13451 -0.13124 -0.09452 RFO step: Lambda0=7.919712840D-05 Lambda=-3.92505420D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.621 Iteration 1 RMS(Cart)= 0.06416178 RMS(Int)= 0.00196703 Iteration 2 RMS(Cart)= 0.00149164 RMS(Int)= 0.00132032 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00132032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06945 0.00492 0.00000 0.00738 0.00738 2.07683 R2 2.63198 0.00661 0.00000 0.01931 0.01944 2.65142 R3 2.63269 -0.01491 0.00000 -0.02306 -0.02299 2.60969 R4 2.06801 0.00500 0.00000 0.00741 0.00741 2.07542 R5 2.63715 -0.01246 0.00000 -0.01803 -0.01796 2.61919 R6 2.06403 0.00590 0.00000 0.00621 0.00621 2.07024 R7 2.05944 0.00592 0.00000 0.00731 0.00731 2.06675 R8 4.43933 -0.02635 0.00000 -0.19987 -0.19999 4.23933 R9 2.06271 0.00596 0.00000 0.00626 0.00626 2.06896 R10 2.06632 0.00600 0.00000 0.00534 0.00534 2.07166 R11 4.13818 -0.02127 0.00000 -0.03601 -0.03598 4.10221 R12 2.06193 0.00620 0.00000 0.00717 0.00717 2.06909 R13 2.06124 0.00597 0.00000 0.00636 0.00636 2.06760 R14 2.63199 -0.00919 0.00000 -0.01997 -0.02010 2.61189 R15 2.06642 0.00620 0.00000 0.00622 0.00622 2.07263 R16 2.06391 0.00579 0.00000 0.00564 0.00564 2.06955 A1 2.06190 0.00060 0.00000 -0.00278 -0.00275 2.05915 A2 2.09169 -0.00172 0.00000 -0.00096 -0.00092 2.09077 A3 2.12802 0.00102 0.00000 0.00248 0.00215 2.13017 A4 2.06865 0.00037 0.00000 -0.00343 -0.00342 2.06523 A5 2.12293 0.00054 0.00000 0.00105 0.00069 2.12362 A6 2.09061 -0.00101 0.00000 0.00118 0.00118 2.09178 A7 2.02869 0.00476 0.00000 0.02848 0.02724 2.05593 A8 2.06796 0.00553 0.00000 0.03203 0.03023 2.09819 A9 1.74457 -0.00347 0.00000 0.00328 0.00376 1.74833 A10 1.98287 0.00164 0.00000 0.01786 0.01318 1.99606 A11 1.90091 -0.00591 0.00000 -0.04861 -0.04840 1.85251 A12 1.67134 -0.00884 0.00000 -0.07555 -0.07555 1.59578 A13 2.05733 0.00580 0.00000 0.03626 0.03250 2.08982 A14 2.02308 0.00526 0.00000 0.03302 0.03121 2.05429 A15 1.79335 -0.00466 0.00000 -0.02796 -0.02747 1.76588 A16 1.96937 0.00169 0.00000 0.02247 0.01867 1.98804 A17 1.72515 -0.00894 0.00000 -0.08199 -0.08136 1.64379 A18 1.84129 -0.00481 0.00000 -0.02270 -0.02218 1.81912 A19 1.67822 -0.00860 0.00000 -0.06600 -0.06581 1.61240 A20 1.77488 -0.01079 0.00000 -0.08135 -0.08091 1.69397 A21 1.89216 0.00289 0.00000 0.02553 0.02550 1.91767 A22 1.97553 0.00071 0.00000 0.01708 0.01134 1.98687 A23 2.03863 0.00460 0.00000 0.02977 0.02905 2.06769 A24 2.04091 0.00548 0.00000 0.03362 0.03269 2.07361 A25 1.90628 0.00214 0.00000 0.00099 0.00122 1.90749 A26 1.66368 -0.00789 0.00000 -0.05618 -0.05571 1.60797 A27 1.80247 -0.00985 0.00000 -0.06978 -0.06913 1.73334 A28 2.03157 0.00466 0.00000 0.03324 0.03180 2.06337 A29 2.04146 0.00496 0.00000 0.03389 0.03202 2.07348 A30 1.96111 0.00102 0.00000 0.01999 0.01529 1.97640 D1 -0.00996 0.00034 0.00000 0.00962 0.00953 -0.00043 D2 3.08340 -0.00202 0.00000 -0.01900 -0.01907 3.06433 D3 -3.09106 0.00234 0.00000 0.03390 0.03379 -3.05728 D4 0.00230 -0.00002 0.00000 0.00527 0.00519 0.00749 D5 -0.05135 -0.00498 0.00000 -0.01206 -0.01273 -0.06407 D6 2.40685 0.01302 0.00000 0.10886 0.10969 2.51654 D7 -2.09274 0.00221 0.00000 0.03148 0.03117 -2.06157 D8 3.02875 -0.00694 0.00000 -0.03680 -0.03747 2.99128 D9 -0.79624 0.01107 0.00000 0.08412 0.08495 -0.71129 D10 0.98735 0.00026 0.00000 0.00675 0.00643 0.99378 D11 0.79388 -0.01029 0.00000 -0.07794 -0.07917 0.71471 D12 -3.07778 0.00733 0.00000 0.05307 0.05400 -3.02378 D13 -1.07954 0.00103 0.00000 0.02338 0.02362 -1.05591 D14 -2.39654 -0.01264 0.00000 -0.10704 -0.10832 -2.50486 D15 0.01499 0.00498 0.00000 0.02397 0.02485 0.03984 D16 2.01323 -0.00132 0.00000 -0.00572 -0.00553 2.00771 D17 -2.94976 -0.00277 0.00000 -0.01329 -0.01190 -2.96166 D18 1.32172 0.00123 0.00000 0.00498 0.00353 1.32525 D19 -0.83919 -0.00065 0.00000 -0.00203 -0.00204 -0.84123 D20 1.19861 -0.00390 0.00000 -0.02679 -0.02444 1.17417 D21 -0.81310 0.00010 0.00000 -0.00852 -0.00901 -0.82211 D22 -2.97401 -0.00178 0.00000 -0.01553 -0.01459 -2.98859 D23 -0.85028 -0.00010 0.00000 0.00089 0.00156 -0.84873 D24 -2.86199 0.00390 0.00000 0.01916 0.01698 -2.84501 D25 1.26029 0.00202 0.00000 0.01215 0.01141 1.27170 D26 0.92510 -0.00034 0.00000 -0.00735 -0.00681 0.91829 D27 3.02575 0.00185 0.00000 0.00389 0.00363 3.02938 D28 -1.25914 -0.00153 0.00000 -0.00673 -0.00555 -1.26469 D29 -1.19297 -0.00187 0.00000 -0.00785 -0.00806 -1.20103 D30 0.90768 0.00033 0.00000 0.00339 0.00238 0.91006 D31 2.90597 -0.00305 0.00000 -0.00723 -0.00680 2.89917 D32 3.05182 0.00129 0.00000 0.00683 0.00647 3.05829 D33 -1.13071 0.00349 0.00000 0.01808 0.01691 -1.11380 D34 0.86758 0.00011 0.00000 0.00745 0.00773 0.87531 D35 -0.03834 -0.00019 0.00000 -0.00011 -0.00008 -0.03841 D36 -1.89578 0.00580 0.00000 0.05129 0.05188 -1.84391 D37 1.99948 -0.00814 0.00000 -0.06782 -0.06853 1.93095 D38 1.83171 -0.00660 0.00000 -0.05006 -0.05043 1.78128 D39 -0.02574 -0.00062 0.00000 0.00134 0.00152 -0.02421 D40 -2.41366 -0.01456 0.00000 -0.11777 -0.11889 -2.53254 D41 -2.03022 0.00822 0.00000 0.06514 0.06568 -1.96455 D42 2.39552 0.01420 0.00000 0.11654 0.11763 2.51315 D43 0.00760 0.00026 0.00000 -0.00257 -0.00278 0.00482 Item Value Threshold Converged? Maximum Force 0.026348 0.000450 NO RMS Force 0.006917 0.000300 NO Maximum Displacement 0.201309 0.001800 NO RMS Displacement 0.064281 0.001200 NO Predicted change in Energy=-2.029312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.417067 0.653053 0.034389 2 1 0 -5.504814 0.686537 0.187735 3 6 0 -3.712506 1.866304 0.049382 4 1 0 -4.276423 2.794464 0.212772 5 6 0 -3.775566 -0.565719 -0.066604 6 1 0 -4.375386 -1.471834 0.072482 7 1 0 -2.926695 -0.686344 -0.745569 8 6 0 -2.330329 1.906469 -0.045525 9 1 0 -1.814199 1.238473 -0.742722 10 1 0 -1.838456 2.877330 0.086054 11 6 0 -2.410073 -0.443036 1.709073 12 1 0 -1.853789 -1.334165 1.400396 13 1 0 -3.167219 -0.637509 2.474593 14 6 0 -1.754587 0.773784 1.714559 15 1 0 -0.695258 0.793554 1.431041 16 1 0 -2.008714 1.506503 2.487807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099013 0.000000 3 C 1.403071 2.150199 0.000000 4 H 2.153426 2.439862 1.098263 0.000000 5 C 1.380989 2.150147 2.435604 3.408775 0.000000 6 H 2.125637 2.438741 3.403396 4.269751 1.095524 7 H 2.150239 3.066359 2.786657 3.854376 1.093675 8 C 2.435552 3.408812 1.386014 2.154654 2.863716 9 H 2.778766 3.845909 2.150621 3.065391 2.749401 10 H 3.405776 4.272246 2.129691 2.442664 3.953516 11 C 2.834432 3.628750 3.127932 4.025368 2.243357 12 H 3.519291 4.345546 3.939933 4.932057 2.536893 13 H 3.030226 3.528054 3.528181 4.257301 2.613986 14 C 3.150611 4.050063 2.792823 3.563450 3.008516 15 H 3.977718 4.968812 3.487630 4.279318 3.684951 16 H 3.542288 4.264433 2.996378 3.460799 3.733750 6 7 8 9 10 6 H 0.000000 7 H 1.839812 0.000000 8 C 3.950837 2.751071 0.000000 9 H 3.817067 2.223191 1.094848 0.000000 10 H 5.035020 3.817805 1.096277 1.836657 0.000000 11 C 2.756685 2.520192 2.933453 3.032134 3.739755 12 H 2.853202 2.485149 3.580431 3.348580 4.411850 13 H 2.815298 3.229502 3.677390 3.962460 4.452507 14 C 3.822016 3.091609 2.170795 2.501544 2.661572 15 H 4.530012 3.450658 2.468255 2.485001 2.730936 16 H 4.506154 4.013227 2.584797 3.247460 2.770662 11 12 13 14 15 11 C 0.000000 12 H 1.094918 0.000000 13 H 1.094125 1.834211 0.000000 14 C 1.382151 2.133539 2.136569 0.000000 15 H 2.132380 2.422874 3.040976 1.096791 0.000000 16 H 2.137339 3.045630 2.437026 1.095158 1.830360 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 1.364334 -0.553709 -0.314215 2 1 0 2.077790 -0.978630 -1.034111 3 6 0 1.185456 0.837899 -0.307942 4 1 0 1.764493 1.440993 -1.020104 5 6 0 0.606700 -1.393534 0.478133 6 1 0 0.701763 -2.472749 0.315561 7 1 0 0.367342 -1.111643 1.507391 8 6 0 0.241010 1.446623 0.503543 9 1 0 0.100331 1.095330 1.530916 10 1 0 0.077006 2.522997 0.375697 11 6 0 -1.453995 -0.837871 -0.212827 12 1 0 -1.927341 -1.400970 0.598166 13 1 0 -1.425502 -1.374552 -1.165860 14 6 0 -1.589978 0.537504 -0.226755 15 1 0 -2.187152 1.007692 0.563977 16 1 0 -1.669892 1.050057 -1.191262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3476498 3.5763762 2.3174670 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 140.6035006368 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=879586. SCF Done: E(RAM1) = 0.122237852748 A.U. after 13 cycles Convg = 0.4440D-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 0.007443024 0.000453808 -0.001296551 2 1 -0.001473120 -0.000388500 0.005365730 3 6 0.006589748 -0.006771355 -0.003628185 4 1 -0.000517758 0.001291016 0.005254972 5 6 -0.008331689 0.007762442 -0.001452953 6 1 0.002110845 -0.004321967 0.004901682 7 1 0.009860796 -0.000204222 0.006556344 8 6 -0.013935086 0.006513217 -0.002596896 9 1 0.004836923 -0.008593948 0.006490026 10 1 0.004313754 0.000493634 0.004897492 11 6 0.007043368 0.005242508 0.001957965 12 1 -0.003405766 -0.003461591 -0.009002937 13 1 -0.010462491 0.000246883 -0.005514824 14 6 0.000988878 -0.010742438 0.002004431 15 1 0.001219155 0.004189397 -0.008427012 16 1 -0.006280582 0.008291116 -0.005509283 ------------------------------------------------------------------- Cartesian Forces: Max 0.013935086 RMS 0.005844592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015491009 RMS 0.004014169 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 --- -0.09715 0.00000 0.00550 0.00796 0.01479 Eigenvalues --- 0.01549 0.01677 0.01963 0.02501 0.02734 Eigenvalues --- 0.03211 0.03262 0.03477 0.03614 0.03982 Eigenvalues --- 0.04133 0.04468 0.04674 0.05024 0.05105 Eigenvalues --- 0.06461 0.06840 0.06987 0.09583 0.10504 Eigenvalues --- 0.10840 0.11753 0.14121 0.29679 0.30357 Eigenvalues --- 0.31572 0.38677 0.38725 0.38756 0.38793 Eigenvalues --- 0.40504 0.41221 0.42207 0.42777 0.43004 Eigenvalues --- 0.43728 0.71880 Eigenvectors required to have negative eigenvalues: R8 R11 D6 D40 D42 1 0.68946 0.49717 0.16061 -0.15531 0.15441 D9 D14 R14 D11 D38 1 0.14957 -0.14278 -0.13482 -0.13223 -0.09193 RFO step: Lambda0=6.128016022D-05 Lambda=-1.79310582D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.910 Iteration 1 RMS(Cart)= 0.07027799 RMS(Int)= 0.00240890 Iteration 2 RMS(Cart)= 0.00194929 RMS(Int)= 0.00145399 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00145399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00145399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07683 0.00219 0.00000 0.00454 0.00454 2.08137 R2 2.65142 -0.00285 0.00000 0.00117 0.00136 2.65278 R3 2.60969 -0.00415 0.00000 0.00967 0.00978 2.61947 R4 2.07542 0.00214 0.00000 0.00599 0.00599 2.08141 R5 2.61919 -0.00706 0.00000 -0.01431 -0.01422 2.60497 R6 2.07024 0.00304 0.00000 0.00366 0.00366 2.07390 R7 2.06675 0.00361 0.00000 0.00788 0.00788 2.07462 R8 4.23933 -0.01549 0.00000 -0.18102 -0.18110 4.05823 R9 2.06896 0.00339 0.00000 0.00727 0.00727 2.07623 R10 2.07166 0.00296 0.00000 0.00374 0.00374 2.07541 R11 4.10221 -0.01227 0.00000 -0.07730 -0.07735 4.02486 R12 2.06909 0.00363 0.00000 0.00689 0.00689 2.07599 R13 2.06760 0.00334 0.00000 0.00515 0.00515 2.07275 R14 2.61189 -0.00317 0.00000 0.00108 0.00089 2.61278 R15 2.07263 0.00343 0.00000 0.00545 0.00545 2.07808 R16 2.06955 0.00311 0.00000 0.00441 0.00441 2.07396 A1 2.05915 0.00016 0.00000 0.00615 0.00595 2.06510 A2 2.09077 -0.00056 0.00000 -0.00137 -0.00154 2.08922 A3 2.13017 0.00029 0.00000 -0.00795 -0.00841 2.12176 A4 2.06523 -0.00019 0.00000 -0.00128 -0.00155 2.06368 A5 2.12362 0.00064 0.00000 -0.00164 -0.00222 2.12140 A6 2.09178 -0.00057 0.00000 -0.00046 -0.00074 2.09105 A7 2.05593 0.00283 0.00000 0.02777 0.02602 2.08195 A8 2.09819 0.00246 0.00000 0.02243 0.02006 2.11825 A9 1.74833 -0.00145 0.00000 -0.00048 -0.00005 1.74828 A10 1.99606 0.00043 0.00000 0.01905 0.01401 2.01006 A11 1.85251 -0.00416 0.00000 -0.05631 -0.05589 1.79662 A12 1.59578 -0.00517 0.00000 -0.07461 -0.07449 1.52129 A13 2.08982 0.00274 0.00000 0.02935 0.02521 2.11503 A14 2.05429 0.00262 0.00000 0.03173 0.02953 2.08383 A15 1.76588 -0.00173 0.00000 -0.01835 -0.01771 1.74816 A16 1.98804 0.00072 0.00000 0.02043 0.01543 2.00348 A17 1.64379 -0.00575 0.00000 -0.09246 -0.09199 1.55180 A18 1.81912 -0.00332 0.00000 -0.03415 -0.03360 1.78552 A19 1.61240 -0.00455 0.00000 -0.05228 -0.05164 1.56076 A20 1.69397 -0.00618 0.00000 -0.09078 -0.08990 1.60408 A21 1.91767 0.00057 0.00000 0.00973 0.00963 1.92730 A22 1.98687 -0.00011 0.00000 0.02568 0.02019 2.00706 A23 2.06769 0.00254 0.00000 0.02012 0.01860 2.08629 A24 2.07361 0.00312 0.00000 0.02957 0.02729 2.10089 A25 1.90749 0.00093 0.00000 0.00708 0.00704 1.91453 A26 1.60797 -0.00414 0.00000 -0.04724 -0.04664 1.56133 A27 1.73334 -0.00642 0.00000 -0.09457 -0.09376 1.63958 A28 2.06337 0.00233 0.00000 0.02374 0.02220 2.08557 A29 2.07348 0.00288 0.00000 0.02753 0.02491 2.09839 A30 1.97640 0.00030 0.00000 0.02864 0.02328 1.99969 D1 -0.00043 0.00022 0.00000 0.00522 0.00514 0.00471 D2 3.06433 -0.00158 0.00000 -0.04567 -0.04571 3.01863 D3 -3.05728 0.00171 0.00000 0.04860 0.04860 -3.00868 D4 0.00749 -0.00009 0.00000 -0.00229 -0.00225 0.00524 D5 -0.06407 -0.00267 0.00000 0.00256 0.00192 -0.06215 D6 2.51654 0.00847 0.00000 0.14194 0.14261 2.65915 D7 -2.06157 0.00209 0.00000 0.05899 0.05882 -2.00275 D8 2.99128 -0.00415 0.00000 -0.04124 -0.04178 2.94950 D9 -0.71129 0.00699 0.00000 0.09814 0.09891 -0.61238 D10 0.99378 0.00061 0.00000 0.01518 0.01512 1.00890 D11 0.71471 -0.00662 0.00000 -0.09705 -0.09810 0.61661 D12 -3.02378 0.00447 0.00000 0.05503 0.05579 -2.96799 D13 -1.05591 0.00046 0.00000 0.01552 0.01569 -1.04022 D14 -2.50486 -0.00842 0.00000 -0.14873 -0.14977 -2.65462 D15 0.03984 0.00267 0.00000 0.00334 0.00412 0.04397 D16 2.00771 -0.00134 0.00000 -0.03617 -0.03597 1.97173 D17 -2.96166 -0.00103 0.00000 -0.01380 -0.01269 -2.97435 D18 1.32525 0.00041 0.00000 -0.02248 -0.02338 1.30187 D19 -0.84123 -0.00014 0.00000 -0.01259 -0.01275 -0.85398 D20 1.17417 -0.00184 0.00000 -0.02192 -0.01987 1.15429 D21 -0.82211 -0.00040 0.00000 -0.03060 -0.03056 -0.85267 D22 -2.98859 -0.00095 0.00000 -0.02071 -0.01993 -3.00852 D23 -0.84873 0.00013 0.00000 -0.00763 -0.00729 -0.85602 D24 -2.84501 0.00157 0.00000 -0.01630 -0.01798 -2.86299 D25 1.27170 0.00103 0.00000 -0.00641 -0.00735 1.26435 D26 0.91829 -0.00009 0.00000 0.00106 0.00174 0.92003 D27 3.02938 0.00090 0.00000 0.00838 0.00778 3.03716 D28 -1.26469 -0.00033 0.00000 0.01759 0.01874 -1.24595 D29 -1.20103 -0.00100 0.00000 -0.00013 0.00024 -1.20079 D30 0.91006 -0.00001 0.00000 0.00719 0.00628 0.91635 D31 2.89917 -0.00124 0.00000 0.01639 0.01725 2.91642 D32 3.05829 0.00075 0.00000 0.01473 0.01425 3.07253 D33 -1.11380 0.00174 0.00000 0.02206 0.02028 -1.09352 D34 0.87531 0.00051 0.00000 0.03126 0.03125 0.90656 D35 -0.03841 0.00027 0.00000 0.00450 0.00451 -0.03391 D36 -1.84391 0.00365 0.00000 0.04677 0.04711 -1.79680 D37 1.93095 -0.00559 0.00000 -0.09583 -0.09664 1.83431 D38 1.78128 -0.00373 0.00000 -0.04408 -0.04436 1.73691 D39 -0.02421 -0.00035 0.00000 -0.00181 -0.00176 -0.02598 D40 -2.53254 -0.00959 0.00000 -0.14441 -0.14551 -2.67806 D41 -1.96455 0.00595 0.00000 0.09667 0.09743 -1.86712 D42 2.51315 0.00934 0.00000 0.13894 0.14003 2.65318 D43 0.00482 0.00009 0.00000 -0.00366 -0.00372 0.00110 Item Value Threshold Converged? Maximum Force 0.015491 0.000450 NO RMS Force 0.004014 0.000300 NO Maximum Displacement 0.225381 0.001800 NO RMS Displacement 0.070257 0.001200 NO Predicted change in Energy=-1.098831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.401317 0.652259 0.061562 2 1 0 -5.482916 0.673303 0.268478 3 6 0 -3.699388 1.867957 0.062013 4 1 0 -4.258903 2.792733 0.273888 5 6 0 -3.745230 -0.564462 -0.041338 6 1 0 -4.302052 -1.491964 0.143356 7 1 0 -2.842002 -0.676520 -0.655245 8 6 0 -2.325712 1.907674 -0.046003 9 1 0 -1.782907 1.183540 -0.668996 10 1 0 -1.799001 2.856626 0.122035 11 6 0 -2.442942 -0.438208 1.661590 12 1 0 -1.918086 -1.338138 1.313027 13 1 0 -3.271845 -0.624563 2.355326 14 6 0 -1.780643 0.775406 1.673646 15 1 0 -0.728432 0.821137 1.357352 16 1 0 -2.079702 1.561081 2.379171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101414 0.000000 3 C 1.403791 2.156572 0.000000 4 H 2.155688 2.447493 1.101434 0.000000 5 C 1.386163 2.155830 2.435045 3.410862 0.000000 6 H 2.148077 2.469509 3.414512 4.286902 1.097462 7 H 2.170467 3.106399 2.779196 3.860908 1.097843 8 C 2.428122 3.404484 1.378489 2.150090 2.850704 9 H 2.769846 3.850879 2.162337 3.099853 2.701884 10 H 3.411003 4.284807 2.143020 2.465412 3.939332 11 C 2.753987 3.523870 3.075012 3.957576 2.147523 12 H 3.419690 4.224333 3.875192 4.860383 2.402359 13 H 2.857855 3.305787 3.413904 4.121235 2.443707 14 C 3.079271 3.961281 2.733607 3.488653 2.931896 15 H 3.898420 4.879818 3.405923 4.186324 3.602400 16 H 3.403993 4.101834 2.843725 3.270794 3.626400 6 7 8 9 10 6 H 0.000000 7 H 1.853230 0.000000 8 C 3.936917 2.704771 0.000000 9 H 3.763553 2.140488 1.098694 0.000000 10 H 5.017564 3.764988 1.098258 1.850732 0.000000 11 C 2.621398 2.362999 2.903925 2.915021 3.693348 12 H 2.659903 2.272763 3.542374 3.210225 4.362188 13 H 2.589695 3.041546 3.615768 3.825272 4.390392 14 C 3.720249 2.942499 2.129865 2.377930 2.596018 15 H 4.426622 3.280350 2.387733 2.312864 2.610621 16 H 4.388484 3.846509 2.462136 3.085765 2.617611 11 12 13 14 15 11 C 0.000000 12 H 1.098565 0.000000 13 H 1.096850 1.851551 0.000000 14 C 1.382622 2.148489 2.155988 0.000000 15 H 2.148966 2.465707 3.091109 1.099674 0.000000 16 H 2.154999 3.093259 2.489743 1.097491 1.848665 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 1.306082 -0.634363 -0.289656 2 1 0 1.971022 -1.115203 -1.024340 3 6 0 1.225782 0.767103 -0.281142 4 1 0 1.828070 1.328086 -1.013061 5 6 0 0.466609 -1.414073 0.490591 6 1 0 0.432924 -2.498381 0.324565 7 1 0 0.141158 -1.083782 1.485704 8 6 0 0.312325 1.432397 0.508294 9 1 0 0.037652 1.054136 1.502578 10 1 0 0.164976 2.511823 0.369378 11 6 0 -1.444644 -0.756849 -0.235375 12 1 0 -1.931690 -1.307592 0.580905 13 1 0 -1.325208 -1.320927 -1.168451 14 6 0 -1.503980 0.624342 -0.256172 15 1 0 -2.059049 1.154326 0.531419 16 1 0 -1.432896 1.166172 -1.207936 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3614222 3.7851787 2.4053777 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7324316068 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=879586. SCF Done: E(RAM1) = 0.112453590170 A.U. after 14 cycles Convg = 0.6685D-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 0.006840445 -0.002174457 -0.002431367 2 1 0.000552636 -0.000169528 0.002240602 3 6 -0.004363445 -0.005923272 -0.002095831 4 1 0.000072657 -0.000217309 0.002140038 5 6 -0.005652261 0.009478774 0.000694587 6 1 0.000656257 -0.001115627 0.000726913 7 1 0.001653709 0.000317345 -0.000038424 8 6 -0.000998300 0.001965542 -0.000563659 9 1 0.001004795 -0.002039178 0.000868245 10 1 0.001283521 0.000053501 0.000895522 11 6 0.003062856 0.002681476 0.001459686 12 1 -0.000040408 -0.001232627 -0.001131481 13 1 -0.002735789 0.000685564 -0.001026389 14 6 0.000563038 -0.005005100 0.001545796 15 1 0.000551814 0.000615306 -0.001541871 16 1 -0.002451526 0.002079590 -0.001742367 ------------------------------------------------------------------- Cartesian Forces: Max 0.009478774 RMS 0.002667338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008338712 RMS 0.001447121 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 --- -0.09708 -0.00001 0.00519 0.00795 0.01473 Eigenvalues --- 0.01538 0.01675 0.01959 0.02392 0.02723 Eigenvalues --- 0.03202 0.03235 0.03430 0.03603 0.04065 Eigenvalues --- 0.04240 0.04481 0.04587 0.04923 0.05122 Eigenvalues --- 0.06808 0.06815 0.07269 0.09265 0.10407 Eigenvalues --- 0.10776 0.11515 0.14115 0.29920 0.30340 Eigenvalues --- 0.31568 0.38677 0.38727 0.38755 0.38793 Eigenvalues --- 0.40501 0.41228 0.42205 0.42769 0.43019 Eigenvalues --- 0.43706 0.72066 Eigenvectors required to have negative eigenvalues: R8 R11 D6 D40 D42 1 0.68170 0.49197 0.16919 -0.16468 0.16347 D9 D14 D11 R14 D38 1 0.15628 -0.15202 -0.13900 -0.13491 -0.09468 RFO step: Lambda0=1.902341245D-05 Lambda=-2.15955699D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05708504 RMS(Int)= 0.00167116 Iteration 2 RMS(Cart)= 0.00181277 RMS(Int)= 0.00031812 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00031811 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08137 -0.00013 0.00000 0.00074 0.00074 2.08211 R2 2.65278 -0.00605 0.00000 -0.01039 -0.01047 2.64231 R3 2.61947 -0.00834 0.00000 -0.02983 -0.03009 2.58938 R4 2.08141 0.00019 0.00000 -0.00070 -0.00070 2.08071 R5 2.60497 0.00089 0.00000 0.01589 0.01607 2.62103 R6 2.07390 0.00073 0.00000 0.00349 0.00349 2.07740 R7 2.07462 0.00135 0.00000 0.00668 0.00668 2.08130 R8 4.05823 -0.00132 0.00000 -0.07601 -0.07605 3.98218 R9 2.07623 0.00135 0.00000 0.00369 0.00369 2.07992 R10 2.07541 0.00080 0.00000 0.00038 0.00038 2.07579 R11 4.02486 -0.00181 0.00000 -0.02403 -0.02393 4.00093 R12 2.07599 0.00135 0.00000 0.00373 0.00373 2.07972 R13 2.07275 0.00130 0.00000 0.00479 0.00479 2.07753 R14 2.61278 -0.00348 0.00000 0.00016 0.00024 2.61302 R15 2.07808 0.00100 0.00000 0.00074 0.00074 2.07882 R16 2.07396 0.00104 0.00000 0.00305 0.00305 2.07701 A1 2.06510 -0.00036 0.00000 0.00132 0.00140 2.06651 A2 2.08922 -0.00064 0.00000 0.00477 0.00480 2.09402 A3 2.12176 0.00092 0.00000 -0.01075 -0.01169 2.11007 A4 2.06368 -0.00005 0.00000 0.00904 0.00873 2.07241 A5 2.12140 -0.00006 0.00000 -0.01493 -0.01552 2.10589 A6 2.09105 0.00002 0.00000 0.00052 0.00034 2.09139 A7 2.08195 0.00027 0.00000 0.01119 0.01084 2.09279 A8 2.11825 0.00028 0.00000 0.00181 0.00202 2.12027 A9 1.74828 0.00020 0.00000 -0.02554 -0.02675 1.72153 A10 2.01006 -0.00010 0.00000 -0.00782 -0.00765 2.00242 A11 1.79662 -0.00158 0.00000 -0.02500 -0.02442 1.77221 A12 1.52129 0.00023 0.00000 0.03864 0.03912 1.56041 A13 2.11503 0.00002 0.00000 -0.00645 -0.00642 2.10861 A14 2.08383 0.00106 0.00000 0.00635 0.00599 2.08982 A15 1.74816 -0.00122 0.00000 -0.03602 -0.03596 1.71221 A16 2.00348 -0.00014 0.00000 0.01083 0.01080 2.01427 A17 1.55180 -0.00009 0.00000 0.01415 0.01371 1.56551 A18 1.78552 -0.00093 0.00000 -0.00163 -0.00144 1.78408 A19 1.56076 0.00056 0.00000 0.03974 0.04007 1.60082 A20 1.60408 -0.00157 0.00000 -0.03049 -0.03068 1.57340 A21 1.92730 -0.00069 0.00000 -0.01665 -0.01752 1.90978 A22 2.00706 0.00000 0.00000 0.01447 0.01482 2.02188 A23 2.08629 0.00000 0.00000 0.00020 0.00044 2.08672 A24 2.10089 0.00075 0.00000 -0.00930 -0.00994 2.09096 A25 1.91453 -0.00024 0.00000 0.00688 0.00613 1.92066 A26 1.56133 -0.00054 0.00000 0.02179 0.02187 1.58320 A27 1.63958 -0.00136 0.00000 -0.06443 -0.06453 1.57505 A28 2.08557 0.00057 0.00000 0.00929 0.00898 2.09455 A29 2.09839 0.00025 0.00000 -0.00747 -0.00805 2.09033 A30 1.99969 0.00018 0.00000 0.01621 0.01633 2.01602 D1 0.00471 -0.00013 0.00000 -0.00197 -0.00174 0.00297 D2 3.01863 -0.00097 0.00000 -0.05021 -0.05019 2.96844 D3 -3.00868 0.00057 0.00000 0.03952 0.03996 -2.96872 D4 0.00524 -0.00027 0.00000 -0.00872 -0.00848 -0.00325 D5 -0.06215 0.00006 0.00000 0.06292 0.06277 0.00061 D6 2.65915 0.00127 0.00000 0.07536 0.07569 2.73485 D7 -2.00275 0.00173 0.00000 0.10591 0.10599 -1.89676 D8 2.94950 -0.00063 0.00000 0.02060 0.02014 2.96964 D9 -0.61238 0.00058 0.00000 0.03304 0.03307 -0.57931 D10 1.00890 0.00104 0.00000 0.06359 0.06337 1.07227 D11 0.61661 -0.00137 0.00000 -0.02414 -0.02396 0.59265 D12 -2.96799 0.00102 0.00000 0.00642 0.00655 -2.96143 D13 -1.04022 -0.00050 0.00000 -0.01707 -0.01670 -1.05692 D14 -2.65462 -0.00223 0.00000 -0.07254 -0.07234 -2.72697 D15 0.04397 0.00016 0.00000 -0.04197 -0.04183 0.00213 D16 1.97173 -0.00136 0.00000 -0.06546 -0.06509 1.90665 D17 -2.97435 -0.00065 0.00000 -0.09053 -0.09031 -3.06466 D18 1.30187 -0.00065 0.00000 -0.10614 -0.10553 1.19634 D19 -0.85398 -0.00055 0.00000 -0.07681 -0.07664 -0.93062 D20 1.15429 -0.00044 0.00000 -0.08350 -0.08385 1.07045 D21 -0.85267 -0.00045 0.00000 -0.09911 -0.09906 -0.95174 D22 -3.00852 -0.00035 0.00000 -0.06977 -0.07018 -3.07870 D23 -0.85602 -0.00030 0.00000 -0.08305 -0.08315 -0.93918 D24 -2.86299 -0.00031 0.00000 -0.09866 -0.09837 -2.96136 D25 1.26435 -0.00021 0.00000 -0.06932 -0.06948 1.19487 D26 0.92003 -0.00046 0.00000 -0.00178 -0.00174 0.91829 D27 3.03716 -0.00012 0.00000 0.01869 0.01874 3.05590 D28 -1.24595 0.00000 0.00000 0.03514 0.03478 -1.21117 D29 -1.20079 -0.00035 0.00000 0.00514 0.00531 -1.19547 D30 0.91635 -0.00001 0.00000 0.02561 0.02579 0.94214 D31 2.91642 0.00010 0.00000 0.04206 0.04184 2.95826 D32 3.07253 -0.00011 0.00000 -0.00913 -0.00887 3.06366 D33 -1.09352 0.00023 0.00000 0.01134 0.01161 -1.08191 D34 0.90656 0.00035 0.00000 0.02779 0.02765 0.93421 D35 -0.03391 -0.00065 0.00000 0.03564 0.03567 0.00177 D36 -1.79680 -0.00009 0.00000 -0.00030 -0.00018 -1.79698 D37 1.83431 -0.00244 0.00000 -0.04619 -0.04618 1.78813 D38 1.73691 -0.00041 0.00000 0.07458 0.07449 1.81140 D39 -0.02598 0.00015 0.00000 0.03864 0.03864 0.01266 D40 -2.67806 -0.00219 0.00000 -0.00725 -0.00736 -2.68542 D41 -1.86712 0.00144 0.00000 0.09148 0.09148 -1.77564 D42 2.65318 0.00200 0.00000 0.05555 0.05563 2.70880 D43 0.00110 -0.00035 0.00000 0.00966 0.00963 0.01073 Item Value Threshold Converged? Maximum Force 0.008339 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.205682 0.001800 NO RMS Displacement 0.057516 0.001200 NO Predicted change in Energy=-1.242810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.379234 0.638870 0.090273 2 1 0 -5.442987 0.635363 0.377320 3 6 0 -3.695772 1.858686 0.085108 4 1 0 -4.240688 2.772087 0.369892 5 6 0 -3.706177 -0.545430 -0.058020 6 1 0 -4.229179 -1.497789 0.109206 7 1 0 -2.803354 -0.619383 -0.684493 8 6 0 -2.317644 1.896588 -0.066779 9 1 0 -1.799726 1.160140 -0.699889 10 1 0 -1.776779 2.838004 0.099998 11 6 0 -2.482356 -0.430353 1.653600 12 1 0 -1.955471 -1.356980 1.379850 13 1 0 -3.365434 -0.553283 2.296799 14 6 0 -1.797250 0.770733 1.649085 15 1 0 -0.735755 0.797562 1.361589 16 1 0 -2.133271 1.593048 2.296324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101807 0.000000 3 C 1.398249 2.152828 0.000000 4 H 2.155922 2.451768 1.101062 0.000000 5 C 1.370242 2.144831 2.408395 3.387437 0.000000 6 H 2.142006 2.468918 3.398681 4.277842 1.099311 7 H 2.160292 3.109582 2.743998 3.831414 1.101376 8 C 2.420056 3.399365 1.386990 2.157609 2.809190 9 H 2.747716 3.835247 2.167758 3.114659 2.637332 10 H 3.407207 4.285979 2.154488 2.479523 3.898098 11 C 2.680554 3.395581 3.028571 3.872371 2.107278 12 H 3.394267 4.139717 3.878854 4.826119 2.406461 13 H 2.705138 3.068143 3.289117 3.941716 2.379356 14 C 3.018927 3.863561 2.689618 3.407659 2.879321 15 H 3.862171 4.811769 3.393683 4.143279 3.555604 16 H 3.289600 3.943850 2.720560 3.089090 3.548247 6 7 8 9 10 6 H 0.000000 7 H 1.853249 0.000000 8 C 3.899581 2.635829 0.000000 9 H 3.690727 2.043088 1.100646 0.000000 10 H 4.981311 3.690909 1.098460 1.858917 0.000000 11 C 2.564364 2.367583 2.898532 2.921398 3.686960 12 H 2.608469 2.350418 3.579051 3.268863 4.389515 13 H 2.534504 3.034535 3.561773 3.790435 4.341725 14 C 3.664928 2.896593 2.117203 2.381034 2.583350 15 H 4.363612 3.235607 2.398013 2.348018 2.615099 16 H 4.327770 3.772153 2.389642 3.045645 2.549676 11 12 13 14 15 11 C 0.000000 12 H 1.100538 0.000000 13 H 1.099382 1.864059 0.000000 14 C 1.382750 2.150507 2.152150 0.000000 15 H 2.154916 2.475902 3.100743 1.100066 0.000000 16 H 2.151536 3.094221 2.474866 1.099105 1.859994 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 -1.204711 0.754337 -0.292197 2 1 0 -1.753303 1.309883 -1.069623 3 6 0 -1.273027 -0.642224 -0.299375 4 1 0 -1.868558 -1.139149 -1.080877 5 6 0 -0.323894 1.411525 0.526234 6 1 0 -0.166366 2.492839 0.406113 7 1 0 -0.052554 1.013605 1.516719 8 6 0 -0.445986 -1.395006 0.521030 9 1 0 -0.152444 -1.027039 1.515945 10 1 0 -0.388132 -2.483488 0.385113 11 6 0 1.472890 0.634532 -0.253811 12 1 0 2.068491 1.151944 0.513475 13 1 0 1.310143 1.189220 -1.188945 14 6 0 1.414186 -0.746970 -0.255088 15 1 0 1.950881 -1.321163 0.514592 16 1 0 1.215095 -1.283816 -1.193272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3870598 3.8999731 2.4882875 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.4930076852 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=879586. SCF Done: E(RAM1) = 0.112077089663 A.U. after 17 cycles Convg = 0.3585D-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 -0.007011551 0.013912758 0.000134986 2 1 -0.000314353 0.000154989 -0.000019603 3 6 0.004238363 0.000591232 -0.001127631 4 1 0.000060937 -0.000001597 -0.000117449 5 6 0.006199354 -0.014118322 -0.001048007 6 1 0.000301846 -0.000649189 -0.000200455 7 1 -0.000257514 -0.000817427 -0.000270051 8 6 -0.005968598 -0.000031873 0.001534273 9 1 0.000948477 0.000876219 0.000309387 10 1 0.000547665 -0.000430957 -0.000032941 11 6 0.000360781 -0.000780828 -0.000195211 12 1 -0.001176024 -0.000191328 -0.000342663 13 1 0.000511675 -0.000917068 0.001112344 14 6 0.001113452 0.001784204 -0.000406260 15 1 -0.000050956 0.000176990 -0.000001952 16 1 0.000496448 0.000442197 0.000671232 ------------------------------------------------------------------- Cartesian Forces: Max 0.014118322 RMS 0.003394502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015240438 RMS 0.001826860 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 --- -0.09713 -0.00264 0.00521 0.00795 0.01494 Eigenvalues --- 0.01592 0.01701 0.01966 0.02328 0.02719 Eigenvalues --- 0.03212 0.03233 0.03463 0.03593 0.04069 Eigenvalues --- 0.04248 0.04483 0.04613 0.04982 0.05114 Eigenvalues --- 0.06798 0.06881 0.07235 0.09199 0.10391 Eigenvalues --- 0.10703 0.11470 0.14153 0.30270 0.30935 Eigenvalues --- 0.32354 0.38678 0.38729 0.38755 0.38795 Eigenvalues --- 0.40500 0.41245 0.42205 0.42788 0.43115 Eigenvalues --- 0.43700 0.72059 Eigenvectors required to have negative eigenvalues: R8 R11 D6 D40 D42 1 0.68221 0.49313 0.16669 -0.16521 0.16190 D9 D14 D11 R14 D38 1 0.15557 -0.15081 -0.13933 -0.13552 -0.09800 RFO step: Lambda0=2.791760779D-06 Lambda=-3.13768536D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07785651 RMS(Int)= 0.00360632 Iteration 2 RMS(Cart)= 0.00461222 RMS(Int)= 0.00117276 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00117275 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08211 0.00030 0.00000 -0.00451 -0.00451 2.07761 R2 2.64231 0.00053 0.00000 -0.00351 -0.00224 2.64006 R3 2.58938 0.01524 0.00000 0.10241 0.10302 2.69240 R4 2.08071 -0.00006 0.00000 0.00144 0.00144 2.08215 R5 2.62103 -0.00335 0.00000 -0.02043 -0.01977 2.60126 R6 2.07740 0.00039 0.00000 -0.00350 -0.00350 2.07390 R7 2.08130 0.00000 0.00000 -0.00195 -0.00195 2.07935 R8 3.98218 0.00109 0.00000 0.05919 0.05830 4.04048 R9 2.07992 -0.00032 0.00000 0.00236 0.00236 2.08228 R10 2.07579 -0.00010 0.00000 0.00137 0.00137 2.07716 R11 4.00093 0.00052 0.00000 -0.06846 -0.06844 3.93250 R12 2.07972 -0.00032 0.00000 -0.00346 -0.00346 2.07625 R13 2.07753 0.00034 0.00000 0.00343 0.00343 2.08096 R14 2.61302 0.00310 0.00000 0.01707 0.01585 2.62887 R15 2.07882 -0.00004 0.00000 -0.00233 -0.00233 2.07649 R16 2.07701 0.00057 0.00000 0.00445 0.00445 2.08145 A1 2.06651 0.00014 0.00000 0.01907 0.01842 2.08492 A2 2.09402 0.00056 0.00000 -0.00445 -0.00471 2.08931 A3 2.11007 -0.00079 0.00000 -0.02369 -0.02460 2.08547 A4 2.07241 -0.00053 0.00000 -0.00543 -0.00545 2.06695 A5 2.10589 0.00101 0.00000 0.00465 0.00421 2.11009 A6 2.09139 -0.00053 0.00000 -0.00428 -0.00435 2.08703 A7 2.09279 0.00117 0.00000 0.01041 0.01135 2.10415 A8 2.12027 -0.00059 0.00000 -0.03245 -0.03267 2.08760 A9 1.72153 -0.00096 0.00000 -0.03295 -0.03531 1.68622 A10 2.00242 -0.00054 0.00000 0.01344 0.01263 2.01504 A11 1.77221 0.00079 0.00000 0.03788 0.03934 1.81155 A12 1.56041 0.00000 0.00000 0.01766 0.01718 1.57759 A13 2.10861 0.00070 0.00000 0.01576 0.01600 2.12461 A14 2.08982 -0.00036 0.00000 0.02449 0.02537 2.11519 A15 1.71221 0.00213 0.00000 0.06083 0.05878 1.77098 A16 2.01427 -0.00046 0.00000 -0.03941 -0.04055 1.97372 A17 1.56551 -0.00130 0.00000 -0.03842 -0.03860 1.52691 A18 1.78408 -0.00059 0.00000 -0.03018 -0.03045 1.75363 A19 1.60082 -0.00176 0.00000 -0.02307 -0.02008 1.58075 A20 1.57340 0.00140 0.00000 0.02987 0.03200 1.60540 A21 1.90978 0.00037 0.00000 -0.01188 -0.01760 1.89218 A22 2.02188 -0.00054 0.00000 -0.00986 -0.00997 2.01191 A23 2.08672 0.00138 0.00000 0.02994 0.03049 2.11721 A24 2.09096 -0.00091 0.00000 -0.01858 -0.01837 2.07259 A25 1.92066 0.00054 0.00000 0.00696 0.00143 1.92208 A26 1.58320 0.00017 0.00000 0.02304 0.02464 1.60784 A27 1.57505 -0.00052 0.00000 -0.03063 -0.02851 1.54654 A28 2.09455 -0.00015 0.00000 0.01777 0.01837 2.11292 A29 2.09033 0.00025 0.00000 -0.02076 -0.02090 2.06943 A30 2.01602 -0.00020 0.00000 0.00322 0.00323 2.01925 D1 0.00297 -0.00005 0.00000 -0.01302 -0.01353 -0.01057 D2 2.96844 -0.00045 0.00000 -0.04617 -0.04707 2.92137 D3 -2.96872 0.00051 0.00000 0.04797 0.04829 -2.92043 D4 -0.00325 0.00011 0.00000 0.01481 0.01476 0.01151 D5 0.00061 0.00003 0.00000 0.08361 0.08304 0.08366 D6 2.73485 0.00003 0.00000 0.06208 0.06199 2.79684 D7 -1.89676 -0.00070 0.00000 0.05588 0.05503 -1.84172 D8 2.96964 -0.00058 0.00000 0.02389 0.02329 2.99293 D9 -0.57931 -0.00058 0.00000 0.00236 0.00224 -0.57707 D10 1.07227 -0.00131 0.00000 -0.00383 -0.00472 1.06755 D11 0.59265 0.00075 0.00000 -0.00254 -0.00233 0.59032 D12 -2.96143 0.00030 0.00000 -0.00929 -0.00934 -2.97078 D13 -1.05692 0.00086 0.00000 0.00272 0.00355 -1.05337 D14 -2.72697 0.00035 0.00000 -0.03615 -0.03634 -2.76330 D15 0.00213 -0.00010 0.00000 -0.04291 -0.04335 -0.04122 D16 1.90665 0.00046 0.00000 -0.03090 -0.03046 1.87619 D17 -3.06466 0.00077 0.00000 -0.15928 -0.15929 3.05923 D18 1.19634 0.00129 0.00000 -0.15005 -0.14970 1.04664 D19 -0.93062 0.00160 0.00000 -0.13973 -0.13897 -1.06958 D20 1.07045 -0.00040 0.00000 -0.17102 -0.17096 0.89948 D21 -0.95174 0.00012 0.00000 -0.16178 -0.16137 -1.11311 D22 -3.07870 0.00044 0.00000 -0.15146 -0.15064 3.05385 D23 -0.93918 0.00008 0.00000 -0.19187 -0.19244 -1.13162 D24 -2.96136 0.00060 0.00000 -0.18263 -0.18285 3.13898 D25 1.19487 0.00092 0.00000 -0.17232 -0.17212 1.02275 D26 0.91829 0.00027 0.00000 -0.13227 -0.13299 0.78530 D27 3.05590 0.00031 0.00000 -0.10099 -0.10122 2.95468 D28 -1.21117 0.00010 0.00000 -0.09801 -0.09861 -1.30978 D29 -1.19547 -0.00040 0.00000 -0.14682 -0.14657 -1.34204 D30 0.94214 -0.00036 0.00000 -0.11554 -0.11480 0.82734 D31 2.95826 -0.00057 0.00000 -0.11256 -0.11219 2.84607 D32 3.06366 0.00044 0.00000 -0.09414 -0.09506 2.96861 D33 -1.08191 0.00048 0.00000 -0.06286 -0.06329 -1.14519 D34 0.93421 0.00027 0.00000 -0.05988 -0.06068 0.87353 D35 0.00177 0.00158 0.00000 0.17638 0.17594 0.17771 D36 -1.79698 0.00108 0.00000 0.13356 0.13383 -1.66315 D37 1.78813 0.00141 0.00000 0.13220 0.13136 1.91949 D38 1.81140 0.00031 0.00000 0.15450 0.15354 1.96494 D39 0.01266 -0.00018 0.00000 0.11168 0.11143 0.12408 D40 -2.68542 0.00015 0.00000 0.11032 0.10896 -2.57646 D41 -1.77564 0.00003 0.00000 0.15583 0.15638 -1.61925 D42 2.70880 -0.00047 0.00000 0.11301 0.11427 2.82307 D43 0.01073 -0.00014 0.00000 0.11166 0.11180 0.12253 Item Value Threshold Converged? Maximum Force 0.015240 0.000450 NO RMS Force 0.001827 0.000300 NO Maximum Displacement 0.307115 0.001800 NO RMS Displacement 0.078129 0.001200 NO Predicted change in Energy=-2.086801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.405844 0.633186 0.060906 2 1 0 -5.460263 0.593695 0.369726 3 6 0 -3.723926 1.851919 0.099139 4 1 0 -4.270904 2.748820 0.431405 5 6 0 -3.670942 -0.576970 -0.098393 6 1 0 -4.167889 -1.549673 0.007955 7 1 0 -2.751620 -0.579194 -0.703043 8 6 0 -2.354163 1.899825 -0.028446 9 1 0 -1.806443 1.188727 -0.667596 10 1 0 -1.797189 2.828868 0.158278 11 6 0 -2.511979 -0.398416 1.689487 12 1 0 -2.070080 -1.389098 1.515046 13 1 0 -3.415007 -0.390765 2.319658 14 6 0 -1.746475 0.759949 1.603090 15 1 0 -0.707878 0.727820 1.245713 16 1 0 -2.000476 1.609169 2.256938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099422 0.000000 3 C 1.397062 2.161298 0.000000 4 H 2.152065 2.462304 1.101825 0.000000 5 C 1.424758 2.188895 2.437484 3.420748 0.000000 6 H 2.196430 2.528861 3.431653 4.320529 1.097460 7 H 2.188593 3.140581 2.738463 3.830257 1.100345 8 C 2.412831 3.392989 1.376526 2.146195 2.805942 9 H 2.756125 3.844542 2.168974 3.116931 2.630216 10 H 3.411097 4.296373 2.161075 2.490035 3.895711 11 C 2.702445 3.379118 3.010321 3.818597 2.138128 12 H 3.414667 4.091035 3.904381 4.810434 2.413606 13 H 2.670617 2.992402 3.171083 3.762320 2.438677 14 C 3.076791 3.916765 2.713776 3.420701 2.895853 15 H 3.884285 4.834305 3.416837 4.176445 3.505544 16 H 3.400131 4.069752 2.772238 3.128293 3.621773 6 7 8 9 10 6 H 0.000000 7 H 1.858269 0.000000 8 C 3.897430 2.599728 0.000000 9 H 3.678537 2.005034 1.101894 0.000000 10 H 4.981409 3.642485 1.099185 1.836359 0.000000 11 C 2.625830 2.411288 2.873693 2.927909 3.642923 12 H 2.588032 2.457715 3.644185 3.388011 4.439204 13 H 2.693301 3.100372 3.447576 3.742454 4.201778 14 C 3.707027 2.849889 2.080988 2.311593 2.523981 15 H 4.323273 3.111722 2.389002 2.253893 2.604519 16 H 4.442284 3.756945 2.330784 2.960966 2.435850 11 12 13 14 15 11 C 0.000000 12 H 1.098706 0.000000 13 H 1.101197 1.858198 0.000000 14 C 1.391140 2.175057 2.149793 0.000000 15 H 2.172584 2.531694 3.119797 1.098833 0.000000 16 H 2.148030 3.089475 2.450422 1.101458 1.862837 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 1.364185 -0.503464 -0.284860 2 1 0 1.986866 -0.955752 -1.069993 3 6 0 1.128677 0.873488 -0.302789 4 1 0 1.586587 1.473540 -1.105456 5 6 0 0.580234 -1.338083 0.562940 6 1 0 0.651929 -2.430843 0.491156 7 1 0 0.223490 -0.949998 1.528799 8 6 0 0.159381 1.435334 0.496972 9 1 0 -0.072531 1.032794 1.496147 10 1 0 -0.140661 2.485740 0.375200 11 6 0 -1.309875 -0.891360 -0.331217 12 1 0 -1.802843 -1.630098 0.315623 13 1 0 -0.979180 -1.270497 -1.310774 14 6 0 -1.552632 0.470951 -0.188221 15 1 0 -2.153168 0.855117 0.647965 16 1 0 -1.520307 1.108800 -1.085614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786798 3.8528544 2.4784654 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2444612894 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=879586. SCF Done: E(RAM1) = 0.115089533270 A.U. after 18 cycles Convg = 0.2119D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024373863 -0.029995896 -0.001151272 2 1 0.000191681 -0.000526648 -0.002891372 3 6 -0.014095513 -0.006502699 0.003295119 4 1 -0.000700061 0.000584439 -0.001908902 5 6 -0.015821014 0.035425225 0.010394991 6 1 -0.000104886 0.002229544 0.001727239 7 1 -0.001422806 -0.001686794 0.000291081 8 6 0.016775440 -0.002228732 0.000180376 9 1 -0.001395303 0.001038622 -0.003816987 10 1 -0.001948639 0.001796669 0.000118426 11 6 -0.003529760 0.001632493 -0.007710320 12 1 0.000461122 0.000982775 -0.001805066 13 1 0.001381014 -0.001262304 0.000626631 14 6 -0.006806996 0.000977860 -0.000864586 15 1 0.000716065 -0.002004239 0.001963919 16 1 0.001925793 -0.000460315 0.001550721 ------------------------------------------------------------------- Cartesian Forces: Max 0.035425225 RMS 0.008947847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038568138 RMS 0.004697993 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 --- -0.09720 -0.00955 0.00794 0.00902 0.01501 Eigenvalues --- 0.01596 0.01750 0.01961 0.02450 0.02729 Eigenvalues --- 0.03229 0.03239 0.03457 0.03599 0.04101 Eigenvalues --- 0.04232 0.04476 0.04668 0.05096 0.05290 Eigenvalues --- 0.06810 0.06877 0.07234 0.09152 0.10375 Eigenvalues --- 0.10580 0.11418 0.14246 0.30243 0.31273 Eigenvalues --- 0.34353 0.38679 0.38730 0.38758 0.38796 Eigenvalues --- 0.40501 0.41277 0.42205 0.42819 0.43426 Eigenvalues --- 0.43702 0.72070 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D6 D9 1 0.67639 0.49755 -0.17641 0.15830 0.15174 D42 D14 D11 R14 D38 1 0.14989 -0.14945 -0.14018 -0.13556 -0.11708 RFO step: Lambda0=2.815133921D-04 Lambda=-1.30144789D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.08441308 RMS(Int)= 0.00367428 Iteration 2 RMS(Cart)= 0.00421847 RMS(Int)= 0.00084737 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00084736 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07761 -0.00098 0.00000 0.00828 0.00828 2.08589 R2 2.64006 -0.00465 0.00000 0.00682 0.00648 2.64654 R3 2.69240 -0.03857 0.00000 -0.17448 -0.17452 2.51788 R4 2.08215 0.00025 0.00000 0.00033 0.00033 2.08248 R5 2.60126 0.00994 0.00000 0.02473 0.02442 2.62568 R6 2.07390 -0.00176 0.00000 0.00149 0.00149 2.07539 R7 2.07935 -0.00135 0.00000 0.00144 0.00144 2.08079 R8 4.04048 -0.00870 0.00000 -0.03012 -0.02964 4.01084 R9 2.08228 0.00085 0.00000 0.00136 0.00136 2.08364 R10 2.07716 0.00055 0.00000 0.00181 0.00181 2.07897 R11 3.93250 -0.00068 0.00000 0.17843 0.17818 4.11068 R12 2.07625 -0.00041 0.00000 -0.00024 -0.00024 2.07602 R13 2.08096 -0.00078 0.00000 -0.00211 -0.00211 2.07886 R14 2.62887 -0.00385 0.00000 -0.03639 -0.03605 2.59282 R15 2.07649 0.00010 0.00000 0.00295 0.00295 2.07944 R16 2.08145 0.00012 0.00000 0.00165 0.00165 2.08311 A1 2.08492 -0.00134 0.00000 -0.03828 -0.03887 2.04605 A2 2.08931 -0.00272 0.00000 -0.00209 -0.00234 2.08697 A3 2.08547 0.00437 0.00000 0.04255 0.04318 2.12865 A4 2.06695 0.00067 0.00000 -0.00572 -0.00628 2.06067 A5 2.11009 -0.00191 0.00000 0.01120 0.01170 2.12179 A6 2.08703 0.00143 0.00000 -0.00112 -0.00149 2.08554 A7 2.10415 -0.00210 0.00000 0.02010 0.01929 2.12344 A8 2.08760 0.00156 0.00000 0.03492 0.03502 2.12263 A9 1.68622 0.00355 0.00000 0.01148 0.01138 1.69761 A10 2.01504 0.00028 0.00000 -0.02993 -0.03164 1.98340 A11 1.81155 -0.00198 0.00000 -0.02815 -0.02705 1.78449 A12 1.57759 -0.00081 0.00000 -0.04509 -0.04591 1.53168 A13 2.12461 -0.00265 0.00000 -0.00973 -0.00891 2.11569 A14 2.11519 0.00123 0.00000 -0.01126 -0.01159 2.10360 A15 1.77098 -0.00456 0.00000 -0.01806 -0.02041 1.75057 A16 1.97372 0.00068 0.00000 0.00814 0.00732 1.98104 A17 1.52691 0.00424 0.00000 0.02241 0.02221 1.54911 A18 1.75363 0.00253 0.00000 0.03196 0.03388 1.78751 A19 1.58075 0.00082 0.00000 -0.07043 -0.06930 1.51145 A20 1.60540 -0.00230 0.00000 0.00925 0.00970 1.61510 A21 1.89218 0.00184 0.00000 0.02649 0.02379 1.91596 A22 2.01191 0.00020 0.00000 -0.01729 -0.01770 1.99421 A23 2.11721 -0.00126 0.00000 0.00959 0.00935 2.12656 A24 2.07259 0.00086 0.00000 0.02028 0.02046 2.09305 A25 1.92208 -0.00307 0.00000 -0.02950 -0.03193 1.89015 A26 1.60784 0.00022 0.00000 0.00408 0.00495 1.61279 A27 1.54654 0.00460 0.00000 0.04287 0.04384 1.59039 A28 2.11292 0.00060 0.00000 -0.00677 -0.00743 2.10549 A29 2.06943 -0.00114 0.00000 0.01393 0.01520 2.08463 A30 2.01925 -0.00008 0.00000 -0.01414 -0.01459 2.00466 D1 -0.01057 0.00031 0.00000 0.03023 0.03013 0.01956 D2 2.92137 0.00155 0.00000 0.05367 0.05244 2.97381 D3 -2.92043 -0.00089 0.00000 0.01996 0.02092 -2.89952 D4 0.01151 0.00035 0.00000 0.04341 0.04322 0.05473 D5 0.08366 -0.00117 0.00000 -0.03775 -0.03802 0.04564 D6 2.79684 -0.00180 0.00000 0.02192 0.02209 2.81893 D7 -1.84172 -0.00044 0.00000 -0.01826 -0.01954 -1.86126 D8 2.99293 0.00023 0.00000 -0.03229 -0.03328 2.95965 D9 -0.57707 -0.00040 0.00000 0.02738 0.02682 -0.55025 D10 1.06755 0.00095 0.00000 -0.01280 -0.01481 1.05275 D11 0.59032 0.00102 0.00000 0.04781 0.04843 0.63876 D12 -2.97078 -0.00094 0.00000 0.01274 0.01425 -2.95653 D13 -1.05337 -0.00052 0.00000 0.03476 0.03685 -1.01652 D14 -2.76330 0.00218 0.00000 0.07099 0.07052 -2.69279 D15 -0.04122 0.00022 0.00000 0.03593 0.03633 -0.00488 D16 1.87619 0.00064 0.00000 0.05795 0.05893 1.93512 D17 3.05923 -0.00087 0.00000 -0.07161 -0.07195 2.98728 D18 1.04664 -0.00104 0.00000 -0.05153 -0.05192 0.99473 D19 -1.06958 -0.00147 0.00000 -0.08369 -0.08474 -1.15433 D20 0.89948 0.00066 0.00000 -0.08892 -0.08850 0.81099 D21 -1.11311 0.00049 0.00000 -0.06884 -0.06846 -1.18157 D22 3.05385 0.00006 0.00000 -0.10099 -0.10129 2.95256 D23 -1.13162 0.00085 0.00000 -0.04171 -0.04206 -1.17368 D24 3.13898 0.00068 0.00000 -0.02163 -0.02203 3.11695 D25 1.02275 0.00025 0.00000 -0.05378 -0.05485 0.96790 D26 0.78530 -0.00228 0.00000 -0.14858 -0.14730 0.63800 D27 2.95468 -0.00243 0.00000 -0.16284 -0.16222 2.79247 D28 -1.30978 -0.00238 0.00000 -0.17576 -0.17488 -1.48465 D29 -1.34204 -0.00013 0.00000 -0.14202 -0.14112 -1.48316 D30 0.82734 -0.00027 0.00000 -0.15629 -0.15605 0.67130 D31 2.84607 -0.00022 0.00000 -0.16921 -0.16870 2.67736 D32 2.96861 -0.00167 0.00000 -0.15538 -0.15495 2.81366 D33 -1.14519 -0.00181 0.00000 -0.16964 -0.16987 -1.31506 D34 0.87353 -0.00176 0.00000 -0.18256 -0.18253 0.69100 D35 0.17771 -0.00449 0.00000 0.10973 0.11009 0.28780 D36 -1.66315 -0.00287 0.00000 0.12960 0.13033 -1.53282 D37 1.91949 -0.00125 0.00000 0.15080 0.15101 2.07050 D38 1.96494 -0.00277 0.00000 0.04377 0.04332 2.00826 D39 0.12408 -0.00114 0.00000 0.06364 0.06356 0.18765 D40 -2.57646 0.00048 0.00000 0.08483 0.08424 -2.49222 D41 -1.61925 -0.00324 0.00000 0.07190 0.07194 -1.54732 D42 2.82307 -0.00161 0.00000 0.09177 0.09218 2.91525 D43 0.12253 0.00001 0.00000 0.11296 0.11285 0.23538 Item Value Threshold Converged? Maximum Force 0.038568 0.000450 NO RMS Force 0.004698 0.000300 NO Maximum Displacement 0.368160 0.001800 NO RMS Displacement 0.084651 0.001200 NO Predicted change in Energy=-8.737379D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.366889 0.577068 0.032729 2 1 0 -5.436366 0.533899 0.302437 3 6 0 -3.741925 1.829129 0.088719 4 1 0 -4.341959 2.694032 0.414762 5 6 0 -3.671707 -0.553698 -0.082999 6 1 0 -4.145045 -1.536802 0.041925 7 1 0 -2.715192 -0.590131 -0.627229 8 6 0 -2.364584 1.960974 -0.038245 9 1 0 -1.789832 1.318048 -0.725312 10 1 0 -1.872652 2.920631 0.179415 11 6 0 -2.549600 -0.363479 1.708500 12 1 0 -2.207532 -1.391405 1.526190 13 1 0 -3.456680 -0.291926 2.326777 14 6 0 -1.700267 0.709823 1.612556 15 1 0 -0.695193 0.592653 1.180166 16 1 0 -1.805654 1.549047 2.319473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103806 0.000000 3 C 1.400490 2.143462 0.000000 4 H 2.151304 2.424154 1.101999 0.000000 5 C 1.332405 2.108423 2.390038 3.353320 0.000000 6 H 2.125498 2.454216 3.390308 4.251792 1.098248 7 H 2.127440 3.087476 2.723891 3.810229 1.101106 8 C 2.435048 3.404182 1.389450 2.156989 2.834457 9 H 2.786557 3.868898 2.175895 3.115519 2.730834 10 H 3.425642 4.290884 2.166514 2.490826 3.921278 11 C 2.644877 3.334025 2.975375 3.772888 2.122445 12 H 3.281484 3.953447 3.846106 4.741503 2.331320 13 H 2.616541 2.949423 3.096635 3.654514 2.433471 14 C 3.102314 3.963055 2.782677 3.514304 2.891015 15 H 3.846844 4.822093 3.464492 4.277913 3.430648 16 H 3.568454 4.275633 2.967129 3.372204 3.698049 6 7 8 9 10 6 H 0.000000 7 H 1.840769 0.000000 8 C 3.925672 2.641584 0.000000 9 H 3.779663 2.122983 1.102613 0.000000 10 H 5.005136 3.699460 1.100143 1.842190 0.000000 11 C 2.588360 2.352535 2.913491 3.054213 3.685341 12 H 2.445024 2.353077 3.702779 3.547516 4.529857 13 H 2.691489 3.060209 3.444062 3.832186 4.176223 14 C 3.673030 2.781473 2.175279 2.417351 2.640318 15 H 4.210897 2.957373 2.478648 2.314148 2.794172 16 H 4.492487 3.753185 2.457829 3.053577 2.542751 11 12 13 14 15 11 C 0.000000 12 H 1.098581 0.000000 13 H 1.100083 1.846664 0.000000 14 C 1.372060 2.163317 2.144435 0.000000 15 H 2.152242 2.518608 3.118174 1.100392 0.000000 16 H 2.141144 3.071981 2.472878 1.102332 1.856296 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 1.333196 -0.545985 -0.236346 2 1 0 1.977713 -1.019688 -0.996998 3 6 0 1.141994 0.838196 -0.330460 4 1 0 1.626150 1.373053 -1.163481 5 6 0 0.583760 -1.309124 0.558177 6 1 0 0.620253 -2.405538 0.506298 7 1 0 0.168311 -0.925373 1.502937 8 6 0 0.200370 1.497213 0.450316 9 1 0 0.006604 1.191414 1.491803 10 1 0 -0.059898 2.546301 0.245399 11 6 0 -1.288579 -0.877904 -0.343583 12 1 0 -1.702895 -1.674869 0.288928 13 1 0 -0.945909 -1.217608 -1.332199 14 6 0 -1.606146 0.442141 -0.145639 15 1 0 -2.145669 0.759469 0.759392 16 1 0 -1.732234 1.105619 -1.016864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3871828 3.8435348 2.4561292 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2863158062 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=879586. SCF Done: E(RAM1) = 0.116342803464 A.U. after 14 cycles Convg = 0.5288D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031667025 0.038439852 0.008229816 2 1 -0.002060778 0.001219822 -0.000910481 3 6 0.023297911 0.013249266 -0.000511914 4 1 0.000491111 -0.000070741 -0.000021020 5 6 0.023136201 -0.046681674 -0.017280562 6 1 -0.001295236 -0.001602966 0.000743604 7 1 0.002281874 -0.001258310 -0.000987983 8 6 -0.018358226 0.003235248 -0.006733634 9 1 -0.000770051 -0.002201314 0.004544501 10 1 -0.001584204 -0.001346080 0.001983929 11 6 0.005747880 -0.002545285 0.011733964 12 1 0.001424578 -0.000462219 -0.002886411 13 1 0.000312505 0.000008583 0.001632886 14 6 0.002590945 -0.002953149 0.007368165 15 1 -0.001210795 0.000401353 -0.000593105 16 1 -0.002336690 0.002567616 -0.006311756 ------------------------------------------------------------------- Cartesian Forces: Max 0.046681674 RMS 0.012111052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053832665 RMS 0.006673630 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09995 -0.01179 0.00795 0.00830 0.01498 Eigenvalues --- 0.01608 0.01735 0.01961 0.02432 0.02735 Eigenvalues --- 0.03229 0.03245 0.03552 0.03584 0.04184 Eigenvalues --- 0.04227 0.04486 0.04650 0.05118 0.05590 Eigenvalues --- 0.06803 0.06883 0.07228 0.09114 0.10428 Eigenvalues --- 0.10694 0.11399 0.14358 0.30191 0.31413 Eigenvalues --- 0.38549 0.38703 0.38741 0.38796 0.38958 Eigenvalues --- 0.40507 0.41396 0.42211 0.42830 0.43690 Eigenvalues --- 0.45971 0.72286 Eigenvectors required to have negative eigenvalues: R8 R11 D42 D6 D40 1 0.66233 0.52109 0.16926 0.15844 -0.15709 D9 R14 D14 D11 D38 1 0.15432 -0.13982 -0.13289 -0.12952 -0.10376 RFO step: Lambda0=8.111269937D-04 Lambda=-1.45563945D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.924 Iteration 1 RMS(Cart)= 0.08403673 RMS(Int)= 0.00400803 Iteration 2 RMS(Cart)= 0.00491033 RMS(Int)= 0.00124941 Iteration 3 RMS(Cart)= 0.00001055 RMS(Int)= 0.00124938 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08589 0.00173 0.00000 -0.00547 -0.00547 2.08042 R2 2.64654 0.00898 0.00000 -0.00384 -0.00232 2.64422 R3 2.51788 0.05383 0.00000 0.17791 0.17833 2.69621 R4 2.08248 -0.00033 0.00000 0.00300 0.00300 2.08548 R5 2.62568 -0.01730 0.00000 -0.04736 -0.04623 2.57945 R6 2.07539 0.00208 0.00000 -0.00165 -0.00165 2.07374 R7 2.08079 0.00251 0.00000 -0.00101 -0.00101 2.07978 R8 4.01084 0.01142 0.00000 -0.08245 -0.08328 3.92756 R9 2.08364 -0.00195 0.00000 -0.00675 -0.00675 2.07689 R10 2.07897 -0.00149 0.00000 -0.00236 -0.00236 2.07661 R11 4.11068 0.00432 0.00000 -0.01139 -0.01161 4.09907 R12 2.07602 0.00136 0.00000 0.00505 0.00505 2.08106 R13 2.07886 0.00066 0.00000 -0.00069 -0.00069 2.07817 R14 2.59282 0.00184 0.00000 0.00274 0.00123 2.59405 R15 2.07944 -0.00092 0.00000 -0.00106 -0.00106 2.07838 R16 2.08311 -0.00187 0.00000 -0.01063 -0.01063 2.07247 A1 2.04605 0.00165 0.00000 0.03207 0.03288 2.07893 A2 2.08697 0.00416 0.00000 0.00627 0.00701 2.09398 A3 2.12865 -0.00575 0.00000 -0.02823 -0.03081 2.09784 A4 2.06067 -0.00035 0.00000 -0.01056 -0.00970 2.05098 A5 2.12179 0.00133 0.00000 0.01839 0.01658 2.13837 A6 2.08554 -0.00100 0.00000 -0.00359 -0.00292 2.08262 A7 2.12344 0.00232 0.00000 -0.02320 -0.02199 2.10145 A8 2.12263 -0.00135 0.00000 -0.00827 -0.01018 2.11245 A9 1.69761 -0.00458 0.00000 0.00713 0.00622 1.70382 A10 1.98340 -0.00046 0.00000 0.01813 0.01788 2.00128 A11 1.78449 0.00167 0.00000 -0.01022 -0.01029 1.77420 A12 1.53168 0.00151 0.00000 0.04472 0.04551 1.57719 A13 2.11569 0.00275 0.00000 0.01132 0.01057 2.12627 A14 2.10360 -0.00372 0.00000 -0.03807 -0.03689 2.06671 A15 1.75057 0.00552 0.00000 0.02029 0.01897 1.76955 A16 1.98104 0.00174 0.00000 0.03304 0.03280 2.01384 A17 1.54911 -0.00538 0.00000 -0.02447 -0.02332 1.52579 A18 1.78751 -0.00195 0.00000 -0.00707 -0.00716 1.78035 A19 1.51145 -0.00090 0.00000 0.00884 0.00816 1.51961 A20 1.61510 0.00477 0.00000 0.09592 0.09760 1.71270 A21 1.91596 -0.00438 0.00000 -0.07566 -0.07974 1.83623 A22 1.99421 0.00068 0.00000 0.02799 0.02632 2.02052 A23 2.12656 0.00139 0.00000 -0.02627 -0.02590 2.10066 A24 2.09305 -0.00164 0.00000 -0.00834 -0.00709 2.08597 A25 1.89015 0.00602 0.00000 0.06175 0.05702 1.94717 A26 1.61279 -0.00017 0.00000 -0.00506 -0.00254 1.61026 A27 1.59039 -0.00852 0.00000 -0.09916 -0.09759 1.49280 A28 2.10549 -0.00307 0.00000 -0.02855 -0.02751 2.07799 A29 2.08463 0.00389 0.00000 0.06241 0.06290 2.14753 A30 2.00466 0.00013 0.00000 -0.01920 -0.02083 1.98383 D1 0.01956 0.00070 0.00000 0.04605 0.04603 0.06559 D2 2.97381 0.00046 0.00000 0.07146 0.07178 3.04559 D3 -2.89952 -0.00020 0.00000 -0.00663 -0.00767 -2.90718 D4 0.05473 -0.00043 0.00000 0.01878 0.01808 0.07281 D5 0.04564 -0.00097 0.00000 -0.05888 -0.05890 -0.01326 D6 2.81893 0.00062 0.00000 -0.09933 -0.09903 2.71990 D7 -1.86126 -0.00063 0.00000 -0.04320 -0.04307 -1.90433 D8 2.95965 -0.00040 0.00000 -0.00196 -0.00159 2.95805 D9 -0.55025 0.00119 0.00000 -0.04241 -0.04172 -0.59197 D10 1.05275 -0.00006 0.00000 0.01372 0.01424 1.06698 D11 0.63876 -0.00128 0.00000 0.05866 0.05785 0.69660 D12 -2.95653 0.00115 0.00000 0.08313 0.08267 -2.87386 D13 -1.01652 0.00105 0.00000 0.07254 0.07128 -0.94524 D14 -2.69279 -0.00144 0.00000 0.08374 0.08338 -2.60940 D15 -0.00488 0.00099 0.00000 0.10820 0.10821 0.10332 D16 1.93512 0.00089 0.00000 0.09761 0.09681 2.03193 D17 2.98728 0.00254 0.00000 -0.05561 -0.05425 2.93303 D18 0.99473 0.00209 0.00000 -0.07950 -0.07964 0.91509 D19 -1.15433 0.00297 0.00000 -0.09252 -0.08925 -1.24357 D20 0.81099 0.00117 0.00000 -0.03023 -0.02987 0.78111 D21 -1.18157 0.00072 0.00000 -0.05413 -0.05526 -1.23683 D22 2.95256 0.00160 0.00000 -0.06715 -0.06487 2.88770 D23 -1.17368 0.00122 0.00000 -0.05810 -0.05764 -1.23132 D24 3.11695 0.00077 0.00000 -0.08200 -0.08303 3.03392 D25 0.96790 0.00165 0.00000 -0.09502 -0.09264 0.87526 D26 0.63800 0.00458 0.00000 -0.13174 -0.13409 0.50391 D27 2.79247 0.00280 0.00000 -0.14832 -0.14935 2.64312 D28 -1.48465 0.00245 0.00000 -0.17327 -0.17327 -1.65793 D29 -1.48316 0.00238 0.00000 -0.14014 -0.14162 -1.62478 D30 0.67130 0.00059 0.00000 -0.15672 -0.15688 0.51442 D31 2.67736 0.00024 0.00000 -0.18167 -0.18080 2.49656 D32 2.81366 0.00198 0.00000 -0.16788 -0.16960 2.64406 D33 -1.31506 0.00019 0.00000 -0.18447 -0.18486 -1.49993 D34 0.69100 -0.00016 0.00000 -0.20941 -0.20879 0.48221 D35 0.28780 0.00533 0.00000 0.15235 0.15155 0.43934 D36 -1.53282 0.00286 0.00000 0.12985 0.12991 -1.40291 D37 2.07050 0.00047 0.00000 0.09843 0.09744 2.16794 D38 2.00826 0.00183 0.00000 0.09987 0.09981 2.10808 D39 0.18765 -0.00064 0.00000 0.07737 0.07818 0.26582 D40 -2.49222 -0.00302 0.00000 0.04595 0.04570 -2.44652 D41 -1.54732 0.00318 0.00000 0.08752 0.08767 -1.45965 D42 2.91525 0.00071 0.00000 0.06501 0.06604 2.98129 D43 0.23538 -0.00167 0.00000 0.03359 0.03356 0.26895 Item Value Threshold Converged? Maximum Force 0.053833 0.000450 NO RMS Force 0.006674 0.000300 NO Maximum Displacement 0.280527 0.001800 NO RMS Displacement 0.084530 0.001200 NO Predicted change in Energy=-1.017679D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.376336 0.606824 0.026023 2 1 0 -5.461749 0.544162 0.199106 3 6 0 -3.747374 1.855028 0.091816 4 1 0 -4.365427 2.722764 0.379821 5 6 0 -3.597480 -0.585809 -0.055802 6 1 0 -4.071511 -1.568095 0.065196 7 1 0 -2.639366 -0.601763 -0.597115 8 6 0 -2.393389 2.000319 -0.002013 9 1 0 -1.794464 1.407974 -0.707922 10 1 0 -1.947191 2.955277 0.308680 11 6 0 -2.589103 -0.380958 1.749985 12 1 0 -2.259263 -1.423483 1.619210 13 1 0 -3.463476 -0.234211 2.400614 14 6 0 -1.709285 0.654652 1.555653 15 1 0 -0.762116 0.459756 1.031718 16 1 0 -1.683549 1.545425 2.194893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100911 0.000000 3 C 1.399262 2.160778 0.000000 4 H 2.145343 2.445586 1.103586 0.000000 5 C 1.426775 2.194837 2.449887 3.424349 0.000000 6 H 2.196526 2.532256 3.438538 4.312406 1.097375 7 H 2.205912 3.148485 2.781749 3.871198 1.100571 8 C 2.423776 3.402304 1.364987 2.134633 2.853206 9 H 2.801175 3.875287 2.157150 3.085727 2.766098 10 H 3.390556 4.263520 2.120905 2.430430 3.923721 11 C 2.672444 3.393106 3.015087 3.829591 2.078377 12 H 3.338022 4.017989 3.911015 4.812835 2.301779 13 H 2.679428 3.073369 3.126671 3.693349 2.485067 14 C 3.074933 3.991668 2.781641 3.565776 2.775033 15 H 3.754416 4.773564 3.426656 4.304652 3.211727 16 H 3.582746 4.388677 2.962796 3.445735 3.642927 6 7 8 9 10 6 H 0.000000 7 H 1.850269 0.000000 8 C 3.943880 2.680574 0.000000 9 H 3.826179 2.182929 1.099042 0.000000 10 H 5.003291 3.735251 1.098894 1.857674 0.000000 11 C 2.538768 2.357999 2.962816 3.142139 3.690511 12 H 2.391676 2.394118 3.790616 3.694419 4.581312 13 H 2.757377 3.130596 3.451206 3.891706 4.104649 14 C 3.569619 2.660459 2.169133 2.387158 2.627625 15 H 3.999805 2.702589 2.470422 2.234101 2.855663 16 H 4.464524 3.649563 2.353124 2.908183 2.369597 11 12 13 14 15 11 C 0.000000 12 H 1.101251 0.000000 13 H 1.099719 1.864159 0.000000 14 C 1.372710 2.150619 2.140379 0.000000 15 H 2.135554 2.476527 3.106898 1.099829 0.000000 16 H 2.174608 3.078517 2.525384 1.096706 1.838666 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 -1.008415 1.046043 -0.220642 2 1 0 -1.456099 1.789291 -0.898260 3 6 0 -1.416423 -0.289439 -0.309814 4 1 0 -2.131980 -0.551665 -1.108011 5 6 0 0.113590 1.401308 0.585943 6 1 0 0.543081 2.409416 0.526888 7 1 0 0.335075 0.861668 1.519211 8 6 0 -0.831468 -1.285554 0.417353 9 1 0 -0.534041 -1.140059 1.465332 10 1 0 -1.016089 -2.327315 0.120340 11 6 0 1.543067 0.276381 -0.419436 12 1 0 2.301590 0.831844 0.154026 13 1 0 1.346012 0.647041 -1.435882 14 6 0 1.257326 -1.029791 -0.108633 15 1 0 1.595027 -1.435500 0.856242 16 1 0 1.071356 -1.798407 -0.868508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3974123 3.8183463 2.4514010 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.0907577526 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=879586. SCF Done: E(RAM1) = 0.117831962298 A.U. after 18 cycles Convg = 0.7713D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025470186 -0.030921262 -0.004877008 2 1 0.002369794 -0.001439321 0.000431172 3 6 -0.024021454 -0.010075181 0.001478593 4 1 -0.000474914 -0.000073345 0.000942615 5 6 -0.022272035 0.037261213 0.007104045 6 1 -0.002520975 0.001657312 -0.000709575 7 1 -0.001832082 0.001608441 -0.001347543 8 6 0.018453554 0.000773520 -0.000629703 9 1 0.000927743 -0.001696831 0.001301264 10 1 0.002993687 0.000335859 -0.001088515 11 6 -0.009007610 -0.007198723 -0.003670310 12 1 0.000251871 -0.000567102 0.000923849 13 1 0.000101782 -0.001723539 0.001079312 14 6 0.011690337 0.012021565 -0.003083432 15 1 0.001928903 -0.000715013 0.000497361 16 1 -0.004058788 0.000752406 0.001647876 ------------------------------------------------------------------- Cartesian Forces: Max 0.037261213 RMS 0.010302298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043312365 RMS 0.005667043 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 --- -0.10161 -0.00619 0.00791 0.00843 0.01490 Eigenvalues --- 0.01635 0.01824 0.01970 0.02470 0.02745 Eigenvalues --- 0.03239 0.03277 0.03577 0.03636 0.04184 Eigenvalues --- 0.04245 0.04504 0.04645 0.05125 0.05575 Eigenvalues --- 0.06805 0.06886 0.07225 0.08985 0.10443 Eigenvalues --- 0.10822 0.11344 0.14395 0.30130 0.31728 Eigenvalues --- 0.38663 0.38725 0.38746 0.38796 0.40077 Eigenvalues --- 0.40538 0.41564 0.42213 0.42829 0.43710 Eigenvalues --- 0.50196 0.72444 Eigenvectors required to have negative eigenvalues: R8 R11 D6 D40 D42 1 0.65963 0.52017 0.16444 -0.16182 0.15913 D9 R14 D14 D11 D38 1 0.15488 -0.14287 -0.14000 -0.13449 -0.11691 RFO step: Lambda0=1.697475348D-04 Lambda=-7.44105041D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.07978798 RMS(Int)= 0.00299300 Iteration 2 RMS(Cart)= 0.00366735 RMS(Int)= 0.00089595 Iteration 3 RMS(Cart)= 0.00000500 RMS(Int)= 0.00089594 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08042 -0.00219 0.00000 0.00249 0.00249 2.08291 R2 2.64422 -0.00583 0.00000 0.00404 0.00480 2.64902 R3 2.69621 -0.04331 0.00000 -0.11470 -0.11422 2.58200 R4 2.08548 0.00045 0.00000 -0.00155 -0.00155 2.08393 R5 2.57945 0.02024 0.00000 0.06976 0.07011 2.64956 R6 2.07374 -0.00047 0.00000 0.00443 0.00443 2.07817 R7 2.07978 -0.00096 0.00000 0.00167 0.00167 2.08144 R8 3.92756 -0.00050 0.00000 0.16561 0.16593 4.09350 R9 2.07689 0.00058 0.00000 -0.00672 -0.00672 2.07017 R10 2.07661 0.00120 0.00000 -0.00171 -0.00171 2.07490 R11 4.09907 -0.00524 0.00000 -0.12904 -0.12988 3.96919 R12 2.08106 0.00050 0.00000 -0.00021 -0.00021 2.08085 R13 2.07817 0.00033 0.00000 -0.00347 -0.00347 2.07470 R14 2.59405 0.01208 0.00000 0.06054 0.05971 2.65376 R15 2.07838 0.00155 0.00000 -0.00054 -0.00054 2.07784 R16 2.07247 0.00148 0.00000 -0.00318 -0.00318 2.06929 A1 2.07893 -0.00102 0.00000 -0.01541 -0.01540 2.06353 A2 2.09398 -0.00399 0.00000 -0.00307 -0.00317 2.09081 A3 2.09784 0.00511 0.00000 0.02389 0.02330 2.12114 A4 2.05098 0.00029 0.00000 0.01191 0.01196 2.06294 A5 2.13837 -0.00089 0.00000 -0.00136 -0.00183 2.13655 A6 2.08262 0.00064 0.00000 -0.01065 -0.01029 2.07233 A7 2.10145 -0.00308 0.00000 -0.00710 -0.00620 2.09525 A8 2.11245 0.00020 0.00000 0.00033 -0.00006 2.11238 A9 1.70382 0.00385 0.00000 -0.04615 -0.04778 1.65604 A10 2.00128 0.00156 0.00000 0.01054 0.01015 2.01143 A11 1.77420 -0.00047 0.00000 0.03725 0.03762 1.81182 A12 1.57719 0.00006 0.00000 0.00266 0.00312 1.58031 A13 2.12627 -0.00120 0.00000 0.01765 0.01806 2.14432 A14 2.06671 0.00327 0.00000 -0.00993 -0.00950 2.05721 A15 1.76955 -0.00337 0.00000 0.04287 0.04117 1.81072 A16 2.01384 -0.00113 0.00000 0.01178 0.00998 2.02383 A17 1.52579 0.00095 0.00000 -0.05978 -0.06010 1.46569 A18 1.78035 -0.00014 0.00000 -0.03154 -0.02991 1.75044 A19 1.51961 0.00292 0.00000 -0.00675 -0.00563 1.51398 A20 1.71270 -0.00398 0.00000 0.04114 0.04200 1.75471 A21 1.83623 0.00201 0.00000 -0.03250 -0.03560 1.80062 A22 2.02052 -0.00070 0.00000 0.00828 0.00803 2.02855 A23 2.10066 -0.00142 0.00000 -0.01425 -0.01441 2.08625 A24 2.08597 0.00162 0.00000 0.00571 0.00636 2.09233 A25 1.94717 -0.00512 0.00000 -0.01633 -0.02076 1.92640 A26 1.61026 -0.00014 0.00000 0.03458 0.03575 1.64600 A27 1.49280 0.00519 0.00000 -0.03115 -0.02940 1.46340 A28 2.07799 0.00224 0.00000 -0.02689 -0.02627 2.05172 A29 2.14753 -0.00308 0.00000 -0.01054 -0.01114 2.13639 A30 1.98383 0.00108 0.00000 0.04775 0.04788 2.03171 D1 0.06559 -0.00103 0.00000 0.00732 0.00784 0.07343 D2 3.04559 -0.00068 0.00000 0.00564 0.00585 3.05144 D3 -2.90718 -0.00129 0.00000 -0.02878 -0.02758 -2.93477 D4 0.07281 -0.00093 0.00000 -0.03046 -0.02957 0.04324 D5 -0.01326 0.00131 0.00000 -0.03472 -0.03460 -0.04786 D6 2.71990 -0.00214 0.00000 -0.02151 -0.02104 2.69886 D7 -1.90433 0.00035 0.00000 -0.04672 -0.04661 -1.95094 D8 2.95805 0.00186 0.00000 0.00053 0.00023 2.95829 D9 -0.59197 -0.00158 0.00000 0.01374 0.01379 -0.57818 D10 1.06698 0.00090 0.00000 -0.01147 -0.01177 1.05521 D11 0.69660 -0.00282 0.00000 -0.01409 -0.01387 0.68274 D12 -2.87386 -0.00053 0.00000 0.04051 0.04136 -2.83250 D13 -0.94524 -0.00153 0.00000 0.02616 0.02774 -0.91750 D14 -2.60940 -0.00249 0.00000 -0.01378 -0.01388 -2.62328 D15 0.10332 -0.00020 0.00000 0.04083 0.04134 0.14466 D16 2.03193 -0.00120 0.00000 0.02647 0.02773 2.05966 D17 2.93303 -0.00156 0.00000 -0.08244 -0.08268 2.85035 D18 0.91509 -0.00120 0.00000 -0.09039 -0.09076 0.82433 D19 -1.24357 -0.00200 0.00000 -0.10252 -0.10207 -1.34564 D20 0.78111 0.00056 0.00000 -0.07047 -0.07026 0.71086 D21 -1.23683 0.00092 0.00000 -0.07841 -0.07834 -1.31516 D22 2.88770 0.00012 0.00000 -0.09054 -0.08965 2.79805 D23 -1.23132 -0.00100 0.00000 -0.08580 -0.08596 -1.31728 D24 3.03392 -0.00064 0.00000 -0.09374 -0.09404 2.93988 D25 0.87526 -0.00145 0.00000 -0.10588 -0.10535 0.76991 D26 0.50391 -0.00266 0.00000 -0.15521 -0.15504 0.34887 D27 2.64312 -0.00176 0.00000 -0.17302 -0.17325 2.46986 D28 -1.65793 -0.00062 0.00000 -0.12775 -0.12845 -1.78638 D29 -1.62478 -0.00139 0.00000 -0.16386 -0.16270 -1.78749 D30 0.51442 -0.00049 0.00000 -0.18166 -0.18091 0.33351 D31 2.49656 0.00065 0.00000 -0.13640 -0.13611 2.36044 D32 2.64406 -0.00043 0.00000 -0.16150 -0.16161 2.48245 D33 -1.49993 0.00046 0.00000 -0.17931 -0.17982 -1.67975 D34 0.48221 0.00160 0.00000 -0.13404 -0.13502 0.34719 D35 0.43934 -0.00605 0.00000 0.12813 0.12692 0.56627 D36 -1.40291 -0.00361 0.00000 0.11041 0.11021 -1.29270 D37 2.16794 -0.00458 0.00000 0.07071 0.06962 2.23755 D38 2.10808 -0.00176 0.00000 0.09528 0.09455 2.20263 D39 0.26582 0.00067 0.00000 0.07757 0.07784 0.34366 D40 -2.44652 -0.00029 0.00000 0.03786 0.03724 -2.40927 D41 -1.45965 -0.00325 0.00000 0.09661 0.09643 -1.36322 D42 2.98129 -0.00082 0.00000 0.07889 0.07972 3.06101 D43 0.26895 -0.00179 0.00000 0.03918 0.03912 0.30807 Item Value Threshold Converged? Maximum Force 0.043312 0.000450 NO RMS Force 0.005667 0.000300 NO Maximum Displacement 0.271774 0.001800 NO RMS Displacement 0.079890 0.001200 NO Predicted change in Energy=-5.196211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.370298 0.549479 0.003784 2 1 0 -5.461564 0.474272 0.139390 3 6 0 -3.774668 1.814114 0.108539 4 1 0 -4.411947 2.668408 0.391653 5 6 0 -3.619773 -0.587056 -0.105174 6 1 0 -4.097340 -1.573329 -0.012521 7 1 0 -2.653373 -0.580824 -0.633596 8 6 0 -2.385529 1.997195 0.057327 9 1 0 -1.736171 1.432644 -0.620690 10 1 0 -1.978387 2.944355 0.435093 11 6 0 -2.607769 -0.322336 1.791700 12 1 0 -2.326156 -1.384317 1.718252 13 1 0 -3.460285 -0.090395 2.443441 14 6 0 -1.653063 0.668098 1.509464 15 1 0 -0.774908 0.373916 0.916760 16 1 0 -1.549845 1.573636 2.116442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102228 0.000000 3 C 1.401802 2.154471 0.000000 4 H 2.154539 2.445315 1.102768 0.000000 5 C 1.366335 2.139724 2.415633 3.387097 0.000000 6 H 2.140347 2.465127 3.404929 4.272548 1.099722 7 H 2.152131 3.097849 2.746597 3.834218 1.101453 8 C 2.457246 3.433369 1.402087 2.160711 2.868470 9 H 2.847556 3.921065 2.198355 3.116365 2.809431 10 H 3.412140 4.280336 2.147257 2.449541 3.931527 11 C 2.657671 3.392471 2.959578 3.762943 2.166186 12 H 3.295069 3.972146 3.862554 4.747101 2.373595 13 H 2.681322 3.103646 3.029481 3.567420 2.601451 14 C 3.108779 4.052079 2.788754 3.586388 2.837325 15 H 3.713647 4.751749 3.424317 4.332260 3.171920 16 H 3.669765 4.518725 3.006550 3.516397 3.726764 6 7 8 9 10 6 H 0.000000 7 H 1.858989 0.000000 8 C 3.960280 2.682405 0.000000 9 H 3.870512 2.212573 1.095487 0.000000 10 H 5.009969 3.744942 1.097991 1.859736 0.000000 11 C 2.653115 2.439459 2.904766 3.107936 3.592740 12 H 2.483625 2.506763 3.767867 3.708638 4.528228 13 H 2.938823 3.218662 3.347637 3.831594 3.929274 14 C 3.648962 2.674534 2.100406 2.264728 2.538002 15 H 3.961550 2.616059 2.442899 2.099686 2.878805 16 H 4.574451 3.663630 2.262239 2.747087 2.211211 11 12 13 14 15 11 C 0.000000 12 H 1.101138 0.000000 13 H 1.097882 1.867186 0.000000 14 C 1.404308 2.170036 2.171100 0.000000 15 H 2.147014 2.477931 3.123714 1.099544 0.000000 16 H 2.195306 3.083942 2.554546 1.095023 1.865233 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 1.400288 -0.424012 -0.195987 2 1 0 2.186783 -0.832315 -0.851441 3 6 0 1.072041 0.933147 -0.320178 4 1 0 1.563928 1.517550 -1.115551 5 6 0 0.670926 -1.266100 0.595081 6 1 0 0.837669 -2.351912 0.544111 7 1 0 0.197962 -0.906469 1.522534 8 6 0 0.015929 1.519185 0.391887 9 1 0 -0.211635 1.266022 1.433143 10 1 0 -0.369825 2.483797 0.036498 11 6 0 -1.183002 -0.976299 -0.487197 12 1 0 -1.543637 -1.889574 0.011178 13 1 0 -0.832483 -1.093837 -1.520961 14 6 0 -1.623872 0.278458 -0.036311 15 1 0 -2.039096 0.336576 0.980158 16 1 0 -1.903526 1.083897 -0.723434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3504924 3.8398152 2.4580388 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.0598653551 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=879586. SCF Done: E(RAM1) = 0.120207203530 A.U. after 18 cycles Convg = 0.6275D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005178133 0.021200835 -0.001871941 2 1 -0.000100369 0.000507536 0.002282500 3 6 0.017897252 0.000098350 -0.002458630 4 1 0.000838812 -0.001105688 0.000629420 5 6 0.008478734 -0.012496892 0.002590953 6 1 0.001267848 0.000037087 0.000379987 7 1 0.000767716 -0.001246684 0.002727441 8 6 -0.024944715 -0.005095672 0.003376067 9 1 -0.001923971 0.000255009 -0.005537302 10 1 0.001156259 0.002391749 -0.003900718 11 6 0.020738388 0.014164422 -0.008870071 12 1 -0.002132459 0.001456490 -0.001968410 13 1 0.000164013 -0.000714503 -0.001404505 14 6 -0.019692879 -0.018331407 0.005337796 15 1 0.003438234 -0.000329357 0.004111157 16 1 -0.000774730 -0.000791275 0.004576256 ------------------------------------------------------------------- Cartesian Forces: Max 0.024944715 RMS 0.008294272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025783565 RMS 0.004511412 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10209 -0.01008 0.00807 0.00920 0.01503 Eigenvalues --- 0.01641 0.01957 0.02120 0.02480 0.02747 Eigenvalues --- 0.03246 0.03314 0.03570 0.03638 0.04177 Eigenvalues --- 0.04401 0.04611 0.04768 0.05120 0.06283 Eigenvalues --- 0.06813 0.06945 0.07210 0.08834 0.10396 Eigenvalues --- 0.10888 0.11237 0.14381 0.30052 0.33125 Eigenvalues --- 0.38663 0.38728 0.38745 0.38796 0.40268 Eigenvalues --- 0.40582 0.41707 0.42223 0.42835 0.43823 Eigenvalues --- 0.52563 0.72134 Eigenvectors required to have negative eigenvalues: R8 R11 D42 D6 D9 1 0.66475 0.51008 0.16642 0.16199 0.15594 D40 R14 D14 D11 R5 1 -0.15587 -0.14394 -0.13883 -0.13388 -0.11125 RFO step: Lambda0=1.577849957D-04 Lambda=-1.01464286D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.07476371 RMS(Int)= 0.00295650 Iteration 2 RMS(Cart)= 0.00345985 RMS(Int)= 0.00106968 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00106966 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08291 0.00035 0.00000 -0.00246 -0.00246 2.08045 R2 2.64902 -0.00904 0.00000 -0.01744 -0.01760 2.63142 R3 2.58200 0.01531 0.00000 0.03693 0.03740 2.61940 R4 2.08393 -0.00118 0.00000 0.00150 0.00150 2.08543 R5 2.64956 -0.02241 0.00000 -0.06652 -0.06716 2.58240 R6 2.07817 -0.00055 0.00000 -0.00246 -0.00246 2.07572 R7 2.08144 -0.00064 0.00000 -0.00030 -0.00030 2.08115 R8 4.09350 -0.00597 0.00000 -0.16125 -0.16114 3.93236 R9 2.07017 0.00216 0.00000 0.00815 0.00815 2.07832 R10 2.07490 0.00115 0.00000 0.00795 0.00795 2.08285 R11 3.96919 0.00985 0.00000 0.16276 0.16258 4.13177 R12 2.08085 -0.00182 0.00000 -0.00006 -0.00006 2.08079 R13 2.07470 -0.00111 0.00000 0.00325 0.00325 2.07795 R14 2.65376 -0.02578 0.00000 -0.06226 -0.06181 2.59195 R15 2.07784 0.00062 0.00000 0.00438 0.00438 2.08222 R16 2.06929 0.00181 0.00000 0.00863 0.00863 2.07792 A1 2.06353 0.00033 0.00000 0.00913 0.00803 2.07157 A2 2.09081 0.00159 0.00000 0.00047 -0.00031 2.09050 A3 2.12114 -0.00210 0.00000 -0.01251 -0.01105 2.11009 A4 2.06294 -0.00027 0.00000 -0.00915 -0.00967 2.05327 A5 2.13655 0.00044 0.00000 0.00900 0.00973 2.14628 A6 2.07233 -0.00025 0.00000 -0.00117 -0.00158 2.07075 A7 2.09525 0.00121 0.00000 0.00217 0.00139 2.09664 A8 2.11238 0.00027 0.00000 -0.01009 -0.00928 2.10310 A9 1.65604 -0.00072 0.00000 -0.00286 -0.00354 1.65250 A10 2.01143 -0.00063 0.00000 0.00114 0.00103 2.01246 A11 1.81182 -0.00026 0.00000 0.00288 0.00447 1.81629 A12 1.58031 -0.00132 0.00000 0.01747 0.01646 1.59677 A13 2.14432 -0.00008 0.00000 0.01105 0.01150 2.15582 A14 2.05721 -0.00193 0.00000 -0.00526 -0.00604 2.05117 A15 1.81072 0.00177 0.00000 0.00196 -0.00022 1.81049 A16 2.02383 0.00009 0.00000 -0.02344 -0.02396 1.99987 A17 1.46569 0.00217 0.00000 0.00732 0.00724 1.47293 A18 1.75044 0.00157 0.00000 0.03937 0.04108 1.79152 A19 1.51398 -0.00259 0.00000 -0.03218 -0.03069 1.48328 A20 1.75471 -0.00081 0.00000 -0.00670 -0.00622 1.74848 A21 1.80062 0.00212 0.00000 0.02852 0.02531 1.82593 A22 2.02855 -0.00018 0.00000 -0.03320 -0.03365 1.99490 A23 2.08625 0.00146 0.00000 0.02844 0.02783 2.11408 A24 2.09233 -0.00077 0.00000 0.00722 0.00845 2.10078 A25 1.92640 -0.00109 0.00000 -0.07900 -0.08030 1.84610 A26 1.64600 0.00286 0.00000 0.09626 0.09619 1.74220 A27 1.46340 0.00170 0.00000 0.03293 0.03253 1.49593 A28 2.05172 -0.00138 0.00000 -0.01463 -0.01313 2.03858 A29 2.13639 -0.00021 0.00000 -0.02030 -0.01957 2.11683 A30 2.03171 0.00039 0.00000 0.01976 0.01650 2.04821 D1 0.07343 -0.00002 0.00000 0.01624 0.01596 0.08938 D2 3.05144 -0.00062 0.00000 0.00661 0.00520 3.05664 D3 -2.93477 0.00142 0.00000 0.04120 0.04200 -2.89277 D4 0.04324 0.00082 0.00000 0.03157 0.03124 0.07448 D5 -0.04786 0.00023 0.00000 0.02640 0.02610 -0.02176 D6 2.69886 0.00260 0.00000 0.00666 0.00669 2.70555 D7 -1.95094 0.00065 0.00000 0.02418 0.02265 -1.92829 D8 2.95829 -0.00133 0.00000 0.00169 0.00039 2.95868 D9 -0.57818 0.00104 0.00000 -0.01805 -0.01901 -0.59719 D10 1.05521 -0.00091 0.00000 -0.00053 -0.00306 1.05215 D11 0.68274 0.00375 0.00000 0.04983 0.05045 0.73319 D12 -2.83250 -0.00222 0.00000 -0.01012 -0.00856 -2.84107 D13 -0.91750 -0.00003 0.00000 0.03671 0.03865 -0.87885 D14 -2.62328 0.00314 0.00000 0.03944 0.03889 -2.58440 D15 0.14466 -0.00283 0.00000 -0.02051 -0.02013 0.12453 D16 2.05966 -0.00064 0.00000 0.02633 0.02709 2.08675 D17 2.85035 0.00030 0.00000 -0.13111 -0.13175 2.71860 D18 0.82433 0.00097 0.00000 -0.09138 -0.09235 0.73198 D19 -1.34564 0.00133 0.00000 -0.10754 -0.10899 -1.45463 D20 0.71086 -0.00067 0.00000 -0.13317 -0.13314 0.57771 D21 -1.31516 -0.00001 0.00000 -0.09344 -0.09374 -1.40890 D22 2.79805 0.00036 0.00000 -0.10959 -0.11038 2.68767 D23 -1.31728 0.00038 0.00000 -0.13960 -0.13956 -1.45684 D24 2.93988 0.00105 0.00000 -0.09986 -0.10015 2.83973 D25 0.76991 0.00141 0.00000 -0.11602 -0.11680 0.65312 D26 0.34887 0.00288 0.00000 -0.09522 -0.09328 0.25559 D27 2.46986 0.00239 0.00000 -0.09008 -0.09143 2.37843 D28 -1.78638 0.00259 0.00000 -0.07718 -0.07561 -1.86199 D29 -1.78749 0.00243 0.00000 -0.10829 -0.10675 -1.89423 D30 0.33351 0.00193 0.00000 -0.10315 -0.10491 0.22860 D31 2.36044 0.00214 0.00000 -0.09025 -0.08908 2.27137 D32 2.48245 0.00206 0.00000 -0.08435 -0.08279 2.39966 D33 -1.67975 0.00156 0.00000 -0.07922 -0.08095 -1.76070 D34 0.34719 0.00177 0.00000 -0.06631 -0.06512 0.28207 D35 0.56627 0.00091 0.00000 0.11902 0.11784 0.68411 D36 -1.29270 -0.00121 0.00000 0.05818 0.05774 -1.23496 D37 2.23755 0.00223 0.00000 0.09835 0.09815 2.33570 D38 2.20263 -0.00051 0.00000 0.10537 0.10430 2.30692 D39 0.34366 -0.00264 0.00000 0.04453 0.04419 0.38785 D40 -2.40927 0.00080 0.00000 0.08470 0.08460 -2.32467 D41 -1.36322 0.00079 0.00000 0.10398 0.10341 -1.25981 D42 3.06101 -0.00133 0.00000 0.04314 0.04330 3.10431 D43 0.30807 0.00211 0.00000 0.08332 0.08371 0.39178 Item Value Threshold Converged? Maximum Force 0.025784 0.000450 NO RMS Force 0.004511 0.000300 NO Maximum Displacement 0.292775 0.001800 NO RMS Displacement 0.075202 0.001200 NO Predicted change in Energy=-5.452492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.354402 0.546410 0.009267 2 1 0 -5.441634 0.442884 0.148013 3 6 0 -3.784819 1.812850 0.112825 4 1 0 -4.441474 2.646379 0.415944 5 6 0 -3.560246 -0.586523 -0.075114 6 1 0 -4.011084 -1.583947 0.016657 7 1 0 -2.593541 -0.553516 -0.601652 8 6 0 -2.436846 2.029254 0.052866 9 1 0 -1.771781 1.523613 -0.662380 10 1 0 -2.058839 2.994668 0.426937 11 6 0 -2.631740 -0.280249 1.761806 12 1 0 -2.458158 -1.367476 1.746322 13 1 0 -3.495532 0.031499 2.366623 14 6 0 -1.617631 0.603574 1.493987 15 1 0 -0.763817 0.218986 0.913299 16 1 0 -1.439534 1.479455 2.134463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100928 0.000000 3 C 1.392487 2.150135 0.000000 4 H 2.140756 2.434645 1.103561 0.000000 5 C 1.386125 2.156174 2.417178 3.386644 0.000000 6 H 2.157856 2.484306 3.405683 4.270869 1.098422 7 H 2.164184 3.109091 2.743959 3.832713 1.101295 8 C 2.424407 3.399173 1.366549 2.128662 2.849684 9 H 2.841824 3.910567 2.176447 3.090412 2.827749 10 H 3.382015 4.246493 2.115270 2.407982 3.915509 11 C 2.592745 3.320053 2.903411 3.694812 2.080914 12 H 3.205629 3.838375 3.813504 4.670597 2.267622 13 H 2.561234 2.979728 2.887301 3.396697 2.519567 14 C 3.114094 4.057150 2.840187 3.648194 2.766254 15 H 3.717093 4.745289 3.508221 4.434497 3.073405 16 H 3.726056 4.586641 3.114248 3.650571 3.694309 6 7 8 9 10 6 H 0.000000 7 H 1.858365 0.000000 8 C 3.941416 2.669017 0.000000 9 H 3.890051 2.234601 1.099800 0.000000 10 H 4.994327 3.732762 1.102199 1.852840 0.000000 11 C 2.578325 2.379510 2.879630 3.141676 3.582621 12 H 2.334562 2.488742 3.795526 3.825094 4.574771 13 H 2.897896 3.156974 3.235014 3.791118 3.821889 14 C 3.563196 2.585143 2.186437 2.349501 2.655295 15 H 3.820900 2.497944 2.610832 2.280527 3.101296 16 H 4.525749 3.598754 2.372754 2.816854 2.365387 11 12 13 14 15 11 C 0.000000 12 H 1.101105 0.000000 13 H 1.099603 1.848797 0.000000 14 C 1.371601 2.157590 2.148319 0.000000 15 H 2.111478 2.466086 3.099930 1.101864 0.000000 16 H 2.157959 3.048485 2.525392 1.099589 1.880589 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 1.247701 -0.742429 -0.170199 2 1 0 1.911459 -1.347726 -0.806659 3 6 0 1.275546 0.643453 -0.302773 4 1 0 1.903211 1.068589 -1.104734 5 6 0 0.278386 -1.364375 0.601134 6 1 0 0.159090 -2.455602 0.562130 7 1 0 -0.104744 -0.881263 1.513639 8 6 0 0.423200 1.472307 0.370997 9 1 0 0.153641 1.336719 1.428595 10 1 0 0.316386 2.504410 -0.000750 11 6 0 -1.319565 -0.640599 -0.518197 12 1 0 -1.862965 -1.515837 -0.129472 13 1 0 -0.919876 -0.770764 -1.534284 14 6 0 -1.550360 0.616159 -0.019620 15 1 0 -1.985252 0.677641 0.990922 16 1 0 -1.700392 1.476737 -0.687445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4347153 3.8641138 2.4928820 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.5360354857 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=879586. SCF Done: E(RAM1) = 0.120983165960 A.U. after 15 cycles Convg = 0.3398D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001774223 -0.007556319 -0.005186530 2 1 -0.000204821 -0.000316648 0.001582384 3 6 -0.012725685 0.003117602 0.001591365 4 1 -0.000945785 0.000015743 0.001117000 5 6 -0.004944907 0.005471055 -0.001978708 6 1 -0.000242676 -0.000018325 -0.000252341 7 1 0.000084991 -0.001407804 0.000132556 8 6 0.018149361 0.005460855 -0.001712582 9 1 -0.001293662 -0.002588125 0.001480104 10 1 0.002670218 -0.000757070 -0.001505547 11 6 -0.005111196 -0.012652984 0.004386485 12 1 0.001078922 -0.001264006 -0.000489848 13 1 0.000243776 0.000127450 0.001849773 14 6 0.004087135 0.005577394 0.001921376 15 1 0.002037886 0.005466112 0.001165659 16 1 -0.001109334 0.001325069 -0.004101145 ------------------------------------------------------------------- Cartesian Forces: Max 0.018149361 RMS 0.004627605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017227600 RMS 0.002793233 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10193 -0.00277 0.00816 0.00877 0.01506 Eigenvalues --- 0.01640 0.01960 0.02120 0.02480 0.02765 Eigenvalues --- 0.03270 0.03333 0.03585 0.03895 0.04186 Eigenvalues --- 0.04521 0.04630 0.04823 0.05134 0.06617 Eigenvalues --- 0.06802 0.07136 0.07331 0.08799 0.10313 Eigenvalues --- 0.10839 0.11129 0.14376 0.30096 0.34797 Eigenvalues --- 0.38663 0.38730 0.38747 0.38798 0.40322 Eigenvalues --- 0.40598 0.41770 0.42263 0.42881 0.43956 Eigenvalues --- 0.53843 0.72278 Eigenvectors required to have negative eigenvalues: R8 R11 D42 D6 D40 1 0.66490 0.50564 0.16469 0.16066 -0.15813 D9 R14 D14 D11 R5 1 0.15533 -0.14548 -0.14000 -0.13555 -0.11655 RFO step: Lambda0=2.137644921D-06 Lambda=-6.82186057D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10985728 RMS(Int)= 0.01096601 Iteration 2 RMS(Cart)= 0.01208892 RMS(Int)= 0.00261189 Iteration 3 RMS(Cart)= 0.00009980 RMS(Int)= 0.00261062 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00261062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08045 0.00043 0.00000 0.00080 0.00080 2.08125 R2 2.63142 0.00716 0.00000 0.00470 0.00661 2.63803 R3 2.61940 -0.00211 0.00000 -0.00750 -0.00519 2.61420 R4 2.08543 0.00088 0.00000 -0.00099 -0.00099 2.08444 R5 2.58240 0.01723 0.00000 0.00713 0.00683 2.58923 R6 2.07572 0.00010 0.00000 0.00048 0.00048 2.07620 R7 2.08115 -0.00003 0.00000 -0.00059 -0.00059 2.08055 R8 3.93236 0.00543 0.00000 0.04269 0.04176 3.97412 R9 2.07832 -0.00055 0.00000 -0.00075 -0.00075 2.07758 R10 2.08285 -0.00026 0.00000 -0.00358 -0.00358 2.07927 R11 4.13177 -0.00162 0.00000 -0.04746 -0.04829 4.08348 R12 2.08079 0.00143 0.00000 -0.00050 -0.00050 2.08028 R13 2.07795 0.00086 0.00000 -0.00110 -0.00110 2.07685 R14 2.59195 0.01315 0.00000 0.01347 0.01223 2.60418 R15 2.08222 -0.00094 0.00000 -0.00208 -0.00208 2.08015 R16 2.07792 -0.00151 0.00000 -0.00107 -0.00107 2.07685 A1 2.07157 0.00036 0.00000 -0.00322 -0.00383 2.06774 A2 2.09050 -0.00007 0.00000 -0.00078 -0.00094 2.08956 A3 2.11009 -0.00038 0.00000 0.00440 0.00491 2.11500 A4 2.05327 -0.00042 0.00000 0.00198 0.00266 2.05594 A5 2.14628 -0.00050 0.00000 -0.00571 -0.00758 2.13870 A6 2.07075 0.00088 0.00000 0.00467 0.00557 2.07632 A7 2.09664 -0.00006 0.00000 -0.00530 -0.00495 2.09169 A8 2.10310 -0.00008 0.00000 0.00623 0.00701 2.11012 A9 1.65250 0.00267 0.00000 0.02802 0.02284 1.67533 A10 2.01246 -0.00024 0.00000 0.00109 0.00057 2.01303 A11 1.81629 -0.00112 0.00000 -0.02275 -0.01864 1.79766 A12 1.59677 -0.00073 0.00000 -0.01092 -0.01132 1.58545 A13 2.15582 -0.00038 0.00000 -0.01235 -0.01275 2.14307 A14 2.05117 0.00139 0.00000 0.01544 0.01647 2.06764 A15 1.81049 -0.00120 0.00000 -0.01751 -0.02363 1.78686 A16 1.99987 -0.00027 0.00000 0.00339 0.00337 2.00324 A17 1.47293 -0.00076 0.00000 0.02678 0.02768 1.50061 A18 1.79152 0.00004 0.00000 -0.02633 -0.02246 1.76906 A19 1.48328 0.00219 0.00000 0.00824 0.01485 1.49813 A20 1.74848 0.00012 0.00000 -0.06384 -0.06104 1.68745 A21 1.82593 -0.00165 0.00000 0.06044 0.04965 1.87559 A22 1.99490 0.00018 0.00000 0.01026 0.00950 2.00441 A23 2.11408 0.00038 0.00000 -0.01091 -0.01210 2.10198 A24 2.10078 -0.00070 0.00000 -0.00249 0.00045 2.10123 A25 1.84610 0.00336 0.00000 0.05911 0.04815 1.89425 A26 1.74220 -0.00381 0.00000 -0.07843 -0.07616 1.66604 A27 1.49593 -0.00214 0.00000 0.01461 0.02092 1.51685 A28 2.03858 0.00170 0.00000 0.01618 0.01914 2.05773 A29 2.11683 0.00133 0.00000 -0.00657 -0.00772 2.10910 A30 2.04821 -0.00215 0.00000 -0.00991 -0.01070 2.03750 D1 0.08938 -0.00042 0.00000 -0.02662 -0.02697 0.06242 D2 3.05664 -0.00063 0.00000 -0.01979 -0.02193 3.03471 D3 -2.89277 0.00025 0.00000 -0.02940 -0.02786 -2.92063 D4 0.07448 0.00004 0.00000 -0.02257 -0.02282 0.05166 D5 -0.02176 0.00109 0.00000 -0.00170 -0.00257 -0.02433 D6 2.70555 -0.00001 0.00000 0.00413 0.00495 2.71050 D7 -1.92829 0.00072 0.00000 0.00892 0.00645 -1.92184 D8 2.95868 0.00045 0.00000 0.00089 -0.00192 2.95676 D9 -0.59719 -0.00065 0.00000 0.00673 0.00560 -0.59160 D10 1.05215 0.00008 0.00000 0.01152 0.00710 1.05925 D11 0.73319 -0.00156 0.00000 -0.05855 -0.05806 0.67513 D12 -2.84107 0.00038 0.00000 -0.03985 -0.03729 -2.87835 D13 -0.87885 0.00029 0.00000 -0.07634 -0.07283 -0.95169 D14 -2.58440 -0.00190 0.00000 -0.05192 -0.05326 -2.63766 D15 0.12453 0.00004 0.00000 -0.03322 -0.03249 0.09204 D16 2.08675 -0.00004 0.00000 -0.06972 -0.06804 2.01871 D17 2.71860 0.00075 0.00000 0.18866 0.18749 2.90609 D18 0.73198 0.00022 0.00000 0.17588 0.17469 0.90668 D19 -1.45463 0.00161 0.00000 0.18270 0.18298 -1.27166 D20 0.57771 0.00016 0.00000 0.19035 0.18980 0.76751 D21 -1.40890 -0.00037 0.00000 0.17757 0.17700 -1.23190 D22 2.68767 0.00102 0.00000 0.18439 0.18528 2.87295 D23 -1.45684 0.00080 0.00000 0.19593 0.19501 -1.26183 D24 2.83973 0.00026 0.00000 0.18315 0.18221 3.02194 D25 0.65312 0.00165 0.00000 0.18997 0.19049 0.84361 D26 0.25559 0.00048 0.00000 0.22415 0.22438 0.47997 D27 2.37843 0.00195 0.00000 0.22996 0.22833 2.60676 D28 -1.86199 -0.00058 0.00000 0.22186 0.22032 -1.64167 D29 -1.89423 0.00110 0.00000 0.23151 0.23253 -1.66171 D30 0.22860 0.00257 0.00000 0.23732 0.23648 0.46508 D31 2.27137 0.00004 0.00000 0.22922 0.22847 2.49984 D32 2.39966 0.00153 0.00000 0.22243 0.22375 2.62340 D33 -1.76070 0.00300 0.00000 0.22823 0.22770 -1.53300 D34 0.28207 0.00047 0.00000 0.22013 0.21969 0.50176 D35 0.68411 -0.00290 0.00000 -0.22089 -0.22479 0.45932 D36 -1.23496 -0.00122 0.00000 -0.17084 -0.17177 -1.40673 D37 2.33570 -0.00293 0.00000 -0.16791 -0.17124 2.16446 D38 2.30692 -0.00117 0.00000 -0.17679 -0.18010 2.12682 D39 0.38785 0.00051 0.00000 -0.12674 -0.12708 0.26078 D40 -2.32467 -0.00120 0.00000 -0.12381 -0.12655 -2.45122 D41 -1.25981 -0.00149 0.00000 -0.18300 -0.18369 -1.44350 D42 3.10431 0.00019 0.00000 -0.13295 -0.13067 2.97364 D43 0.39178 -0.00152 0.00000 -0.13003 -0.13014 0.26164 Item Value Threshold Converged? Maximum Force 0.017228 0.000450 NO RMS Force 0.002793 0.000300 NO Maximum Displacement 0.419944 0.001800 NO RMS Displacement 0.115308 0.001200 NO Predicted change in Energy=-7.042600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.368471 0.577880 0.031174 2 1 0 -5.452342 0.513598 0.215737 3 6 0 -3.754630 1.829739 0.100670 4 1 0 -4.375876 2.691484 0.397551 5 6 0 -3.621145 -0.581259 -0.076682 6 1 0 -4.107679 -1.558795 0.044971 7 1 0 -2.673687 -0.593034 -0.637347 8 6 0 -2.397197 1.991115 0.007521 9 1 0 -1.773418 1.402264 -0.680118 10 1 0 -1.960855 2.952521 0.317310 11 6 0 -2.581536 -0.341527 1.735611 12 1 0 -2.280208 -1.392732 1.609072 13 1 0 -3.465247 -0.187727 2.370631 14 6 0 -1.666628 0.673324 1.556428 15 1 0 -0.720400 0.430151 1.049275 16 1 0 -1.661758 1.550861 2.218060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101351 0.000000 3 C 1.395987 2.151207 0.000000 4 H 2.145136 2.436190 1.103037 0.000000 5 C 1.383377 2.153487 2.421195 3.391956 0.000000 6 H 2.152576 2.476306 3.407331 4.273302 1.098677 7 H 2.165699 3.110195 2.753714 3.841422 1.100981 8 C 2.425636 3.400047 1.370162 2.134903 2.849955 9 H 2.814222 3.889315 2.171996 3.097781 2.777156 10 H 3.393730 4.260181 2.127252 2.430413 3.924206 11 C 2.635061 3.358985 2.960334 3.769512 2.103013 12 H 3.276266 3.954480 3.851431 4.747677 2.301818 13 H 2.622027 3.013963 3.050678 3.607235 2.483649 14 C 3.104104 4.019278 2.795761 3.571553 2.839219 15 H 3.790353 4.805521 3.473507 4.347514 3.271857 16 H 3.613233 4.410639 2.990188 3.461461 3.694722 6 7 8 9 10 6 H 0.000000 7 H 1.858651 0.000000 8 C 3.940686 2.677709 0.000000 9 H 3.839583 2.189413 1.099406 0.000000 10 H 5.003497 3.740382 1.100302 1.852913 0.000000 11 C 2.582463 2.388028 2.908864 3.087006 3.639722 12 H 2.411149 2.416763 3.745540 3.648182 4.544432 13 H 2.775111 3.136682 3.387088 3.833722 4.042336 14 C 3.636700 2.725891 2.160883 2.354760 2.610885 15 H 4.054404 2.776137 2.516646 2.246030 2.904626 16 H 4.513845 3.711285 2.370902 2.904132 2.380538 11 12 13 14 15 11 C 0.000000 12 H 1.100838 0.000000 13 H 1.099022 1.853734 0.000000 14 C 1.378073 2.155885 2.153918 0.000000 15 H 2.128467 2.463590 3.108366 1.100766 0.000000 16 H 2.158676 3.068890 2.509689 1.099022 1.873020 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 1.274793 -0.685634 -0.217761 2 1 0 1.931074 -1.240869 -0.906226 3 6 0 1.239137 0.706839 -0.310110 4 1 0 1.827185 1.184403 -1.111873 5 6 0 0.377405 -1.373799 0.579017 6 1 0 0.307540 -2.467738 0.504810 7 1 0 0.012913 -0.941386 1.523647 8 6 0 0.365598 1.471554 0.417545 9 1 0 0.102675 1.245283 1.460793 10 1 0 0.213651 2.520112 0.120725 11 6 0 -1.352007 -0.720300 -0.423349 12 1 0 -1.875562 -1.515600 0.129129 13 1 0 -1.026175 -0.998676 -1.435372 14 6 0 -1.546251 0.603387 -0.092882 15 1 0 -2.024522 0.828372 0.872688 16 1 0 -1.620831 1.373823 -0.873084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3864290 3.8568329 2.4618969 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2673027276 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=879586. SCF Done: E(RAM1) = 0.115504087863 A.U. after 14 cycles Convg = 0.7908D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528437 -0.004567789 -0.003633892 2 1 -0.000016418 -0.000195553 0.001382332 3 6 -0.008830240 0.001940520 0.000967870 4 1 -0.000646376 -0.000016794 0.000925567 5 6 -0.004292665 0.004403994 -0.001760147 6 1 0.000288739 -0.000171579 -0.000180547 7 1 0.000314136 -0.000641801 0.001026598 8 6 0.011161444 0.003361714 -0.001458619 9 1 -0.000798902 -0.001775558 0.000640420 10 1 0.001834167 -0.000001088 -0.001391602 11 6 0.001385844 -0.005284253 0.001932643 12 1 0.000564996 -0.000600772 -0.000476260 13 1 0.000201413 0.000068408 0.001021596 14 6 -0.000755427 -0.000840727 0.002208662 15 1 0.000842907 0.003431448 0.001153966 16 1 -0.000725180 0.000889832 -0.002358587 ------------------------------------------------------------------- Cartesian Forces: Max 0.011161444 RMS 0.002786931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010811410 RMS 0.001561449 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 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10482 0.00220 0.00715 0.00836 0.01478 Eigenvalues --- 0.01635 0.01964 0.02034 0.02504 0.02791 Eigenvalues --- 0.03228 0.03289 0.03579 0.04180 0.04292 Eigenvalues --- 0.04620 0.04733 0.05026 0.05653 0.06644 Eigenvalues --- 0.06827 0.07145 0.07436 0.09202 0.10642 Eigenvalues --- 0.10856 0.11476 0.14397 0.31146 0.34969 Eigenvalues --- 0.38664 0.38732 0.38748 0.38798 0.40342 Eigenvalues --- 0.40648 0.41808 0.42275 0.42966 0.44041 Eigenvalues --- 0.54487 0.73025 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D6 D9 1 0.67278 0.49910 -0.16282 0.15650 0.15389 D42 D14 R14 D11 R5 1 0.14989 -0.14939 -0.14633 -0.14056 -0.11599 RFO step: Lambda0=2.406110953D-05 Lambda=-3.40922811D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07069125 RMS(Int)= 0.00280519 Iteration 2 RMS(Cart)= 0.00337054 RMS(Int)= 0.00086060 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00086060 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08125 0.00026 0.00000 0.00012 0.00012 2.08137 R2 2.63803 0.00331 0.00000 0.00432 0.00454 2.64257 R3 2.61420 -0.00191 0.00000 -0.00121 -0.00076 2.61344 R4 2.08444 0.00060 0.00000 -0.00159 -0.00159 2.08284 R5 2.58923 0.01081 0.00000 0.03120 0.03099 2.62022 R6 2.07620 0.00000 0.00000 -0.00029 -0.00029 2.07590 R7 2.08055 -0.00025 0.00000 0.00061 0.00061 2.08116 R8 3.97412 0.00343 0.00000 -0.00436 -0.00406 3.97006 R9 2.07758 0.00010 0.00000 0.00122 0.00122 2.07879 R10 2.07927 0.00033 0.00000 -0.00227 -0.00227 2.07700 R11 4.08348 0.00047 0.00000 -0.02084 -0.02132 4.06215 R12 2.08028 0.00078 0.00000 0.00051 0.00051 2.08080 R13 2.07685 0.00044 0.00000 0.00224 0.00224 2.07909 R14 2.60418 0.00346 0.00000 0.00548 0.00531 2.60949 R15 2.08015 -0.00057 0.00000 -0.00253 -0.00253 2.07761 R16 2.07685 -0.00071 0.00000 0.00057 0.00057 2.07742 A1 2.06774 0.00014 0.00000 0.00384 0.00347 2.07121 A2 2.08956 -0.00016 0.00000 0.00106 0.00080 2.09036 A3 2.11500 -0.00006 0.00000 -0.00761 -0.00730 2.10770 A4 2.05594 -0.00001 0.00000 0.00969 0.00958 2.06551 A5 2.13870 -0.00103 0.00000 -0.02104 -0.02118 2.11752 A6 2.07632 0.00100 0.00000 0.01089 0.01102 2.08734 A7 2.09169 -0.00015 0.00000 0.01480 0.01467 2.10636 A8 2.11012 0.00027 0.00000 -0.00278 -0.00221 2.10790 A9 1.67533 0.00212 0.00000 0.02781 0.02642 1.70176 A10 2.01303 -0.00014 0.00000 -0.01071 -0.01102 2.00201 A11 1.79766 -0.00089 0.00000 -0.01195 -0.01103 1.78663 A12 1.58545 -0.00127 0.00000 -0.02206 -0.02231 1.56314 A13 2.14307 -0.00038 0.00000 -0.02359 -0.02327 2.11980 A14 2.06764 0.00088 0.00000 0.02122 0.02143 2.08907 A15 1.78686 -0.00099 0.00000 -0.02521 -0.02745 1.75942 A16 2.00324 -0.00020 0.00000 -0.00040 -0.00064 2.00260 A17 1.50061 -0.00040 0.00000 0.01773 0.01731 1.51792 A18 1.76906 0.00056 0.00000 0.01305 0.01499 1.78406 A19 1.49813 0.00158 0.00000 0.03778 0.03942 1.53756 A20 1.68745 0.00002 0.00000 -0.01671 -0.01583 1.67162 A21 1.87559 -0.00137 0.00000 -0.00025 -0.00365 1.87193 A22 2.00441 0.00012 0.00000 0.00465 0.00459 2.00900 A23 2.10198 -0.00004 0.00000 0.00131 0.00087 2.10285 A24 2.10123 -0.00010 0.00000 -0.01301 -0.01242 2.08881 A25 1.89425 0.00233 0.00000 0.03652 0.03272 1.92697 A26 1.66604 -0.00248 0.00000 -0.04323 -0.04240 1.62363 A27 1.51685 -0.00133 0.00000 -0.00531 -0.00346 1.51339 A28 2.05773 0.00107 0.00000 0.03028 0.03079 2.08852 A29 2.10910 0.00071 0.00000 -0.00657 -0.00624 2.10287 A30 2.03750 -0.00134 0.00000 -0.02178 -0.02231 2.01520 D1 0.06242 -0.00026 0.00000 -0.02004 -0.01986 0.04256 D2 3.03471 -0.00043 0.00000 -0.02198 -0.02263 3.01208 D3 -2.92063 0.00038 0.00000 -0.00054 0.00050 -2.92013 D4 0.05166 0.00020 0.00000 -0.00249 -0.00227 0.04939 D5 -0.02433 0.00071 0.00000 0.04378 0.04376 0.01944 D6 2.71050 0.00063 0.00000 0.04511 0.04542 2.75592 D7 -1.92184 0.00046 0.00000 0.03568 0.03487 -1.88696 D8 2.95676 0.00010 0.00000 0.02428 0.02341 2.98017 D9 -0.59160 0.00001 0.00000 0.02561 0.02507 -0.56653 D10 1.05925 -0.00015 0.00000 0.01618 0.01452 1.07377 D11 0.67513 -0.00088 0.00000 -0.04711 -0.04649 0.62863 D12 -2.87835 -0.00006 0.00000 -0.05458 -0.05328 -2.93163 D13 -0.95169 0.00036 0.00000 -0.04607 -0.04420 -0.99589 D14 -2.63766 -0.00115 0.00000 -0.04924 -0.04948 -2.68715 D15 0.09204 -0.00033 0.00000 -0.05671 -0.05627 0.03577 D16 2.01871 0.00008 0.00000 -0.04820 -0.04719 1.97152 D17 2.90609 0.00013 0.00000 0.08079 0.08032 2.98641 D18 0.90668 -0.00014 0.00000 0.07205 0.07180 0.97848 D19 -1.27166 0.00046 0.00000 0.09434 0.09391 -1.17775 D20 0.76751 -0.00020 0.00000 0.05886 0.05873 0.82625 D21 -1.23190 -0.00047 0.00000 0.05012 0.05021 -1.18169 D22 2.87295 0.00013 0.00000 0.07240 0.07232 2.94527 D23 -1.26183 0.00040 0.00000 0.07733 0.07695 -1.18487 D24 3.02194 0.00013 0.00000 0.06859 0.06843 3.09037 D25 0.84361 0.00073 0.00000 0.09088 0.09054 0.93415 D26 0.47997 0.00029 0.00000 0.14191 0.14265 0.62262 D27 2.60676 0.00109 0.00000 0.16737 0.16718 2.77394 D28 -1.64167 -0.00033 0.00000 0.14561 0.14570 -1.49596 D29 -1.66171 0.00082 0.00000 0.16372 0.16446 -1.49725 D30 0.46508 0.00162 0.00000 0.18919 0.18899 0.65407 D31 2.49984 0.00021 0.00000 0.16742 0.16751 2.66735 D32 2.62340 0.00109 0.00000 0.16060 0.16121 2.78461 D33 -1.53300 0.00189 0.00000 0.18606 0.18574 -1.34726 D34 0.50176 0.00047 0.00000 0.16430 0.16426 0.66603 D35 0.45932 -0.00201 0.00000 -0.13855 -0.13910 0.32022 D36 -1.40673 -0.00102 0.00000 -0.12429 -0.12426 -1.53098 D37 2.16446 -0.00184 0.00000 -0.12422 -0.12491 2.03955 D38 2.12682 -0.00095 0.00000 -0.09219 -0.09287 2.03395 D39 0.26078 0.00004 0.00000 -0.07792 -0.07803 0.18275 D40 -2.45122 -0.00078 0.00000 -0.07785 -0.07868 -2.52990 D41 -1.44350 -0.00099 0.00000 -0.11007 -0.11001 -1.55351 D42 2.97364 0.00001 0.00000 -0.09580 -0.09516 2.87848 D43 0.26164 -0.00082 0.00000 -0.09573 -0.09582 0.16582 Item Value Threshold Converged? Maximum Force 0.010811 0.000450 NO RMS Force 0.001561 0.000300 NO Maximum Displacement 0.298420 0.001800 NO RMS Displacement 0.070557 0.001200 NO Predicted change in Energy=-2.435057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.379198 0.603439 0.047987 2 1 0 -5.455607 0.547615 0.274561 3 6 0 -3.746032 1.849126 0.101450 4 1 0 -4.339946 2.725266 0.408818 5 6 0 -3.641799 -0.560230 -0.073379 6 1 0 -4.121996 -1.542178 0.035888 7 1 0 -2.694453 -0.571028 -0.634885 8 6 0 -2.369884 1.964221 -0.023137 9 1 0 -1.797746 1.309513 -0.697026 10 1 0 -1.879206 2.917696 0.217993 11 6 0 -2.558997 -0.387016 1.718595 12 1 0 -2.188815 -1.410391 1.550929 13 1 0 -3.439888 -0.310629 2.373313 14 6 0 -1.712280 0.695295 1.582528 15 1 0 -0.715556 0.554174 1.140527 16 1 0 -1.819675 1.572988 2.235701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101412 0.000000 3 C 1.398390 2.155585 0.000000 4 H 2.152647 2.450488 1.102194 0.000000 5 C 1.382973 2.153668 2.417939 3.393289 0.000000 6 H 2.161011 2.490525 3.412710 4.289249 1.098521 7 H 2.164267 3.114872 2.739554 3.829167 1.101303 8 C 2.427784 3.408385 1.386562 2.155672 2.827216 9 H 2.778035 3.860624 2.173606 3.112881 2.699149 10 H 3.410961 4.290820 2.154174 2.475619 3.909937 11 C 2.661778 3.368845 3.004088 3.817538 2.100864 12 H 3.333485 4.016819 3.892348 4.799526 2.339297 13 H 2.669263 3.033886 3.149545 3.726393 2.467665 14 C 3.078264 3.968008 2.767864 3.521791 2.835739 15 H 3.823394 4.818509 3.455484 4.287802 3.358327 16 H 3.503894 4.256461 2.888275 3.319188 3.633539 6 7 8 9 10 6 H 0.000000 7 H 1.852281 0.000000 8 C 3.920231 2.628131 0.000000 9 H 3.751191 2.084318 1.100050 0.000000 10 H 4.995372 3.682829 1.099101 1.852066 0.000000 11 C 2.570771 2.364546 2.932185 3.048432 3.692566 12 H 2.459656 2.395409 3.728067 3.550227 4.539264 13 H 2.728652 3.110102 3.473158 3.840373 4.183685 14 C 3.633884 2.735902 2.149600 2.362400 2.613214 15 H 4.149548 2.886902 2.465593 2.262360 2.791306 16 H 4.454673 3.688130 2.357571 2.944619 2.425475 11 12 13 14 15 11 C 0.000000 12 H 1.101110 0.000000 13 H 1.100209 1.857680 0.000000 14 C 1.380884 2.159166 2.149850 0.000000 15 H 2.149017 2.489666 3.112816 1.099426 0.000000 16 H 2.157686 3.083136 2.488381 1.099324 1.859157 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 1.190857 -0.817565 -0.239671 2 1 0 1.748258 -1.440359 -0.956987 3 6 0 1.313160 0.573042 -0.321808 4 1 0 1.932273 0.997143 -1.129068 5 6 0 0.234429 -1.396688 0.574255 6 1 0 0.036584 -2.476179 0.526242 7 1 0 -0.071303 -0.914105 1.515801 8 6 0 0.523850 1.412886 0.449040 9 1 0 0.236510 1.146995 1.477071 10 1 0 0.495955 2.489040 0.227370 11 6 0 -1.457606 -0.586665 -0.371531 12 1 0 -2.077808 -1.249956 0.251235 13 1 0 -1.220515 -0.974189 -1.373565 14 6 0 -1.441557 0.775195 -0.143666 15 1 0 -1.910418 1.180485 0.764434 16 1 0 -1.348336 1.479903 -0.982242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3867295 3.8473778 2.4638681 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2295091316 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=879586. SCF Done: E(RAM1) = 0.113315296744 A.U. after 15 cycles Convg = 0.2289D-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 0.000733272 -0.000306328 -0.000435504 2 1 0.000059452 0.000129911 0.000040984 3 6 0.006812110 0.000495375 -0.000276231 4 1 0.000347328 -0.000266777 -0.000117168 5 6 -0.001190705 0.001233422 -0.000239605 6 1 -0.000747260 0.000498863 0.000328138 7 1 -0.000234433 -0.001000916 -0.000621809 8 6 -0.006719390 -0.000563379 -0.000323047 9 1 -0.000331198 -0.000320154 0.000216703 10 1 0.000066449 -0.000507823 0.000056807 11 6 0.001381093 -0.001811077 0.000038823 12 1 0.000146030 0.000301165 -0.000624554 13 1 0.000207393 -0.000586977 -0.000152941 14 6 -0.000210921 0.001951244 0.002045769 15 1 0.000271915 0.000517660 0.000339779 16 1 -0.000591135 0.000235790 -0.000276145 ------------------------------------------------------------------- Cartesian Forces: Max 0.006812110 RMS 0.001543160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006734502 RMS 0.000849700 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 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09949 -0.00012 0.00704 0.00881 0.01069 Eigenvalues --- 0.01585 0.01922 0.01974 0.02415 0.02783 Eigenvalues --- 0.03245 0.03286 0.03583 0.04175 0.04293 Eigenvalues --- 0.04625 0.04734 0.04992 0.05603 0.06522 Eigenvalues --- 0.06833 0.07033 0.07403 0.09281 0.10627 Eigenvalues --- 0.10822 0.11515 0.14410 0.31487 0.35510 Eigenvalues --- 0.38671 0.38733 0.38753 0.38799 0.40387 Eigenvalues --- 0.40744 0.41858 0.42277 0.43028 0.44130 Eigenvalues --- 0.57542 0.73488 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D6 D9 1 0.67800 0.49533 -0.17198 0.16110 0.16070 D14 D42 R14 D11 D38 1 -0.14802 0.14458 -0.14446 -0.13832 -0.11074 RFO step: Lambda0=2.889206042D-05 Lambda=-2.95712681D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10782583 RMS(Int)= 0.01052031 Iteration 2 RMS(Cart)= 0.01140620 RMS(Int)= 0.00236649 Iteration 3 RMS(Cart)= 0.00009209 RMS(Int)= 0.00236508 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00236508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08137 -0.00006 0.00000 0.00042 0.00042 2.08179 R2 2.64257 -0.00019 0.00000 0.00373 0.00524 2.64781 R3 2.61344 -0.00124 0.00000 -0.01458 -0.01285 2.60059 R4 2.08284 -0.00043 0.00000 0.00040 0.00040 2.08324 R5 2.62022 -0.00673 0.00000 -0.05749 -0.05764 2.56258 R6 2.07590 -0.00009 0.00000 0.00186 0.00186 2.07777 R7 2.08116 0.00013 0.00000 -0.00033 -0.00033 2.08083 R8 3.97006 0.00110 0.00000 0.01174 0.01076 3.98082 R9 2.07879 -0.00011 0.00000 -0.00005 -0.00005 2.07874 R10 2.07700 -0.00040 0.00000 -0.00114 -0.00114 2.07586 R11 4.06215 0.00015 0.00000 -0.06107 -0.06119 4.00097 R12 2.08080 -0.00014 0.00000 -0.00198 -0.00198 2.07881 R13 2.07909 -0.00030 0.00000 -0.00346 -0.00346 2.07564 R14 2.60949 0.00092 0.00000 0.00066 -0.00077 2.60873 R15 2.07761 0.00004 0.00000 0.00012 0.00012 2.07773 R16 2.07742 0.00008 0.00000 -0.00156 -0.00156 2.07586 A1 2.07121 -0.00009 0.00000 -0.01020 -0.01039 2.06082 A2 2.09036 0.00027 0.00000 0.00063 0.00083 2.09119 A3 2.10770 -0.00017 0.00000 0.01224 0.01186 2.11956 A4 2.06551 -0.00034 0.00000 -0.00868 -0.00776 2.05775 A5 2.11752 0.00110 0.00000 0.01133 0.00907 2.12659 A6 2.08734 -0.00074 0.00000 -0.00097 0.00011 2.08744 A7 2.10636 0.00015 0.00000 -0.02291 -0.02254 2.08383 A8 2.10790 -0.00020 0.00000 0.01572 0.01598 2.12388 A9 1.70176 -0.00038 0.00000 0.02378 0.01834 1.72010 A10 2.00201 -0.00008 0.00000 -0.00067 -0.00088 2.00113 A11 1.78663 0.00012 0.00000 -0.01763 -0.01374 1.77289 A12 1.56314 0.00063 0.00000 0.01617 0.01604 1.57918 A13 2.11980 0.00020 0.00000 0.01126 0.01052 2.13032 A14 2.08907 -0.00027 0.00000 0.00312 0.00373 2.09279 A15 1.75942 0.00066 0.00000 -0.01342 -0.01759 1.74183 A16 2.00260 0.00012 0.00000 -0.00148 -0.00156 2.00104 A17 1.51792 -0.00011 0.00000 0.01982 0.02029 1.53821 A18 1.78406 -0.00067 0.00000 -0.03711 -0.03452 1.74954 A19 1.53756 0.00000 0.00000 0.03384 0.03968 1.57723 A20 1.67162 -0.00029 0.00000 -0.07479 -0.07115 1.60046 A21 1.87193 0.00011 0.00000 0.05113 0.04020 1.91213 A22 2.00900 -0.00003 0.00000 0.00946 0.00949 2.01849 A23 2.10285 0.00060 0.00000 -0.01777 -0.01901 2.08384 A24 2.08881 -0.00048 0.00000 0.00332 0.00559 2.09440 A25 1.92697 -0.00093 0.00000 0.01341 0.00298 1.92996 A26 1.62363 0.00017 0.00000 -0.06911 -0.06612 1.55752 A27 1.51339 0.00035 0.00000 0.05304 0.05814 1.57153 A28 2.08852 0.00014 0.00000 0.00370 0.00478 2.09330 A29 2.10287 0.00019 0.00000 0.00250 0.00156 2.10442 A30 2.01520 -0.00015 0.00000 -0.00549 -0.00475 2.01044 D1 0.04256 -0.00025 0.00000 -0.03673 -0.03709 0.00547 D2 3.01208 -0.00023 0.00000 -0.02571 -0.02746 2.98461 D3 -2.92013 -0.00038 0.00000 -0.05376 -0.05244 -2.97257 D4 0.04939 -0.00036 0.00000 -0.04275 -0.04282 0.00657 D5 0.01944 -0.00001 0.00000 -0.05036 -0.05128 -0.03185 D6 2.75592 -0.00042 0.00000 -0.07325 -0.07249 2.68343 D7 -1.88696 0.00005 0.00000 -0.03708 -0.03899 -1.92595 D8 2.98017 0.00009 0.00000 -0.03423 -0.03677 2.94340 D9 -0.56653 -0.00032 0.00000 -0.05711 -0.05799 -0.62451 D10 1.07377 0.00015 0.00000 -0.02094 -0.02448 1.04929 D11 0.62863 -0.00019 0.00000 -0.01133 -0.01091 0.61772 D12 -2.93163 -0.00003 0.00000 0.02419 0.02598 -2.90565 D13 -0.99589 -0.00051 0.00000 -0.02915 -0.02640 -1.02229 D14 -2.68715 -0.00013 0.00000 -0.00091 -0.00187 -2.68901 D15 0.03577 0.00003 0.00000 0.03462 0.03503 0.07080 D16 1.97152 -0.00045 0.00000 -0.01873 -0.01736 1.95416 D17 2.98641 0.00056 0.00000 0.21522 0.21363 -3.08314 D18 0.97848 0.00059 0.00000 0.20324 0.20265 1.18112 D19 -1.17775 0.00121 0.00000 0.21575 0.21599 -0.96176 D20 0.82625 0.00050 0.00000 0.23670 0.23557 1.06181 D21 -1.18169 0.00053 0.00000 0.22472 0.22458 -0.95711 D22 2.94527 0.00115 0.00000 0.23723 0.23792 -3.10000 D23 -1.18487 0.00042 0.00000 0.23519 0.23409 -0.95079 D24 3.09037 0.00045 0.00000 0.22322 0.22311 -2.96971 D25 0.93415 0.00107 0.00000 0.23572 0.23644 1.17059 D26 0.62262 0.00060 0.00000 0.20617 0.20481 0.82743 D27 2.77394 0.00055 0.00000 0.18124 0.18068 2.95462 D28 -1.49596 0.00040 0.00000 0.18007 0.17787 -1.31809 D29 -1.49725 0.00038 0.00000 0.19163 0.19139 -1.30586 D30 0.65407 0.00033 0.00000 0.16670 0.16726 0.82133 D31 2.66735 0.00018 0.00000 0.16553 0.16445 2.83180 D32 2.78461 0.00031 0.00000 0.19043 0.19047 2.97509 D33 -1.34726 0.00026 0.00000 0.16550 0.16635 -1.18091 D34 0.66603 0.00012 0.00000 0.16433 0.16354 0.82957 D35 0.32022 -0.00063 0.00000 -0.23514 -0.23733 0.08288 D36 -1.53098 -0.00027 0.00000 -0.15837 -0.15813 -1.68912 D37 2.03955 -0.00071 0.00000 -0.15896 -0.16126 1.87829 D38 2.03395 -0.00031 0.00000 -0.16801 -0.17077 1.86318 D39 0.18275 0.00005 0.00000 -0.09124 -0.09157 0.09118 D40 -2.52990 -0.00039 0.00000 -0.09183 -0.09469 -2.62460 D41 -1.55351 -0.00010 0.00000 -0.17835 -0.17826 -1.73177 D42 2.87848 0.00026 0.00000 -0.10158 -0.09906 2.77941 D43 0.16582 -0.00018 0.00000 -0.10216 -0.10219 0.06364 Item Value Threshold Converged? Maximum Force 0.006735 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.396390 0.001800 NO RMS Displacement 0.113847 0.001200 NO Predicted change in Energy=-2.965787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.373770 0.630290 0.069493 2 1 0 -5.446462 0.631764 0.320343 3 6 0 -3.692832 1.854832 0.078092 4 1 0 -4.263557 2.760612 0.341023 5 6 0 -3.701371 -0.564150 -0.053146 6 1 0 -4.237213 -1.506456 0.130839 7 1 0 -2.805296 -0.661215 -0.685689 8 6 0 -2.343798 1.924177 -0.041051 9 1 0 -1.777151 1.227314 -0.676143 10 1 0 -1.821105 2.862478 0.189335 11 6 0 -2.493503 -0.421812 1.666849 12 1 0 -1.995898 -1.367112 1.404304 13 1 0 -3.366559 -0.511499 2.327278 14 6 0 -1.773920 0.755714 1.630044 15 1 0 -0.739208 0.755057 1.258229 16 1 0 -2.029436 1.587868 2.300065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101634 0.000000 3 C 1.401162 2.151697 0.000000 4 H 2.150384 2.435505 1.102405 0.000000 5 C 1.376172 2.148267 2.422555 3.394918 0.000000 6 H 2.141984 2.463774 3.405495 4.272323 1.099508 7 H 2.167579 3.107999 2.775172 3.858701 1.101128 8 C 2.409803 3.380453 1.356059 2.128634 2.834594 9 H 2.766738 3.848572 2.152320 3.093193 2.701868 10 H 3.393099 4.258692 2.128635 2.449277 3.916118 11 C 2.682139 3.412195 3.024177 3.875401 2.106559 12 H 3.380179 4.132418 3.875481 4.828142 2.382760 13 H 2.723188 3.108189 3.280978 3.931479 2.404432 14 C 3.034843 3.901058 2.701637 3.446663 2.879278 15 H 3.826056 4.801362 3.365431 4.157470 3.497774 16 H 3.374657 4.063189 2.788426 3.194444 3.600577 6 7 8 9 10 6 H 0.000000 7 H 1.852441 0.000000 8 C 3.922220 2.704218 0.000000 9 H 3.765186 2.150283 1.100022 0.000000 10 H 4.992853 3.761744 1.098496 1.850607 0.000000 11 C 2.564431 2.385155 2.905684 2.953369 3.663568 12 H 2.581593 2.349784 3.611464 3.332740 4.404105 13 H 2.563654 3.068453 3.547892 3.817096 4.282867 14 C 3.665084 2.904143 2.117221 2.353915 2.552709 15 H 4.315262 3.170704 2.372694 2.245473 2.598896 16 H 4.376604 3.817731 2.385949 3.008565 2.474513 11 12 13 14 15 11 C 0.000000 12 H 1.100060 0.000000 13 H 1.098379 1.860824 0.000000 14 C 1.380479 2.146305 2.151386 0.000000 15 H 2.151637 2.470670 3.106445 1.099489 0.000000 16 H 2.157576 3.087948 2.489172 1.098498 1.855717 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 -1.203190 0.767090 -0.275429 2 1 0 -1.776995 1.323552 -1.033515 3 6 0 -1.279666 -0.631942 -0.286182 4 1 0 -1.907148 -1.108357 -1.057281 5 6 0 -0.296697 1.430377 0.519662 6 1 0 -0.132668 2.507027 0.368541 7 1 0 -0.026232 1.060605 1.520961 8 6 0 -0.472879 -1.398566 0.488595 9 1 0 -0.161205 -1.085292 1.495951 10 1 0 -0.397994 -2.478313 0.300891 11 6 0 1.474723 0.616629 -0.278757 12 1 0 2.070640 1.165152 0.465648 13 1 0 1.318655 1.131895 -1.236139 14 6 0 1.418037 -0.761402 -0.219276 15 1 0 1.894102 -1.294602 0.616149 16 1 0 1.276879 -1.354783 -1.132879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3820246 3.9090683 2.4673159 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.4602048580 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=879586. SCF Done: E(RAM1) = 0.112859911384 A.U. after 15 cycles Convg = 0.9120D-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 -0.003408143 0.005842411 -0.001869932 2 1 -0.000085694 -0.000165547 0.000984243 3 6 -0.029775437 -0.002092177 0.001183621 4 1 -0.001062932 0.000235743 0.001248873 5 6 0.000223674 -0.004854672 -0.001757444 6 1 0.000436932 -0.000720271 -0.000278570 7 1 0.000678897 0.000691859 0.001433416 8 6 0.027783416 0.003076196 -0.003443304 9 1 0.000429580 -0.001044468 -0.000848905 10 1 0.001391654 0.001664954 -0.001544626 11 6 0.002128267 -0.000710378 0.001017796 12 1 -0.001026065 -0.000840696 -0.000917201 13 1 -0.000303768 -0.000589656 0.000997057 14 6 0.001977546 -0.000186154 0.002011822 15 1 0.001533875 -0.000720287 0.001523824 16 1 -0.000921801 0.000413142 0.000259329 ------------------------------------------------------------------- Cartesian Forces: Max 0.029775437 RMS 0.006128051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029457488 RMS 0.003397138 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 7 8 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09842 0.00009 0.00618 0.00865 0.01206 Eigenvalues --- 0.01592 0.01921 0.01989 0.02404 0.02783 Eigenvalues --- 0.03251 0.03279 0.03577 0.04210 0.04295 Eigenvalues --- 0.04637 0.04727 0.05020 0.05573 0.06664 Eigenvalues --- 0.06855 0.07133 0.07482 0.09489 0.10726 Eigenvalues --- 0.10858 0.11692 0.14446 0.32850 0.36366 Eigenvalues --- 0.38674 0.38734 0.38755 0.38799 0.40408 Eigenvalues --- 0.40763 0.41858 0.42281 0.43381 0.44157 Eigenvalues --- 0.57706 0.73881 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D6 D9 1 0.67695 0.49255 -0.17070 0.16425 0.16201 D14 D42 R14 D11 R5 1 -0.15134 0.15061 -0.14444 -0.13860 -0.11189 RFO step: Lambda0=8.957789077D-07 Lambda=-4.28175492D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05292889 RMS(Int)= 0.00162308 Iteration 2 RMS(Cart)= 0.00214399 RMS(Int)= 0.00056699 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00056699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08179 0.00031 0.00000 0.00058 0.00058 2.08237 R2 2.64781 -0.00127 0.00000 -0.01431 -0.01361 2.63420 R3 2.60059 0.00675 0.00000 0.04015 0.04055 2.64114 R4 2.08324 0.00104 0.00000 -0.00270 -0.00270 2.08054 R5 2.56258 0.02946 0.00000 0.10412 0.10444 2.66702 R6 2.07777 0.00036 0.00000 -0.00062 -0.00062 2.07715 R7 2.08083 -0.00033 0.00000 -0.00228 -0.00228 2.07855 R8 3.98082 0.00263 0.00000 -0.00576 -0.00593 3.97489 R9 2.07874 0.00137 0.00000 0.00076 0.00076 2.07950 R10 2.07586 0.00176 0.00000 0.00025 0.00025 2.07611 R11 4.00097 0.00462 0.00000 0.01958 0.01927 4.02024 R12 2.07881 0.00048 0.00000 0.00034 0.00034 2.07915 R13 2.07564 0.00089 0.00000 0.00244 0.00244 2.07808 R14 2.60873 0.00318 0.00000 0.00533 0.00463 2.61335 R15 2.07773 0.00093 0.00000 0.00277 0.00277 2.08050 R16 2.07586 0.00069 0.00000 0.00206 0.00206 2.07792 A1 2.06082 -0.00004 0.00000 0.00549 0.00558 2.06640 A2 2.09119 -0.00029 0.00000 -0.01164 -0.01153 2.07966 A3 2.11956 0.00021 0.00000 0.00017 -0.00081 2.11876 A4 2.05775 0.00023 0.00000 0.01900 0.01932 2.07707 A5 2.12659 -0.00220 0.00000 -0.01661 -0.01747 2.10911 A6 2.08744 0.00187 0.00000 -0.00518 -0.00483 2.08261 A7 2.08383 -0.00086 0.00000 -0.00221 -0.00163 2.08219 A8 2.12388 0.00079 0.00000 0.00349 0.00331 2.12720 A9 1.72010 0.00218 0.00000 0.02900 0.02830 1.74840 A10 2.00113 0.00020 0.00000 0.00242 0.00206 2.00319 A11 1.77289 -0.00026 0.00000 -0.01480 -0.01467 1.75822 A12 1.57918 -0.00230 0.00000 -0.02513 -0.02483 1.55435 A13 2.13032 -0.00061 0.00000 -0.01796 -0.01848 2.11184 A14 2.09279 0.00080 0.00000 -0.00401 -0.00361 2.08918 A15 1.74183 -0.00140 0.00000 -0.00225 -0.00308 1.73875 A16 2.00104 -0.00036 0.00000 0.00983 0.00934 2.01038 A17 1.53821 0.00023 0.00000 0.01885 0.01925 1.55746 A18 1.74954 0.00164 0.00000 0.01756 0.01786 1.76739 A19 1.57723 -0.00044 0.00000 -0.00874 -0.00820 1.56904 A20 1.60046 -0.00179 0.00000 -0.05750 -0.05648 1.54398 A21 1.91213 0.00213 0.00000 0.03860 0.03609 1.94822 A22 2.01849 -0.00035 0.00000 -0.01771 -0.01851 1.99997 A23 2.08384 -0.00056 0.00000 0.01067 0.01103 2.09487 A24 2.09440 0.00087 0.00000 0.01633 0.01662 2.11102 A25 1.92996 0.00001 0.00000 -0.02813 -0.03064 1.89932 A26 1.55752 -0.00006 0.00000 0.00310 0.00388 1.56140 A27 1.57153 0.00091 0.00000 0.04608 0.04714 1.61867 A28 2.09330 -0.00016 0.00000 -0.00530 -0.00491 2.08839 A29 2.10442 -0.00040 0.00000 -0.01125 -0.01112 2.09330 A30 2.01044 0.00023 0.00000 0.00979 0.00931 2.01976 D1 0.00547 -0.00015 0.00000 -0.02279 -0.02278 -0.01731 D2 2.98461 -0.00068 0.00000 -0.04289 -0.04300 2.94161 D3 -2.97257 0.00076 0.00000 0.02002 0.02020 -2.95237 D4 0.00657 0.00023 0.00000 -0.00008 -0.00002 0.00655 D5 -0.03185 0.00042 0.00000 0.01050 0.01039 -0.02146 D6 2.68343 0.00082 0.00000 0.02114 0.02120 2.70463 D7 -1.92595 -0.00037 0.00000 0.01032 0.01029 -1.91566 D8 2.94340 -0.00048 0.00000 -0.03145 -0.03133 2.91207 D9 -0.62451 -0.00009 0.00000 -0.02081 -0.02051 -0.64503 D10 1.04929 -0.00128 0.00000 -0.03163 -0.03143 1.01786 D11 0.61772 0.00019 0.00000 -0.00083 -0.00118 0.61654 D12 -2.90565 -0.00040 0.00000 -0.03641 -0.03640 -2.94205 D13 -1.02229 0.00095 0.00000 -0.01811 -0.01816 -1.04045 D14 -2.68901 -0.00050 0.00000 -0.01910 -0.01928 -2.70829 D15 0.07080 -0.00110 0.00000 -0.05468 -0.05450 0.01630 D16 1.95416 0.00025 0.00000 -0.03638 -0.03626 1.91790 D17 -3.08314 -0.00117 0.00000 0.07163 0.07223 -3.01091 D18 1.18112 -0.00077 0.00000 0.09090 0.09096 1.27208 D19 -0.96176 -0.00149 0.00000 0.08824 0.08924 -0.87252 D20 1.06181 -0.00092 0.00000 0.06874 0.06908 1.13090 D21 -0.95711 -0.00051 0.00000 0.08801 0.08781 -0.86930 D22 -3.10000 -0.00123 0.00000 0.08535 0.08610 -3.01390 D23 -0.95079 -0.00056 0.00000 0.07362 0.07363 -0.87716 D24 -2.96971 -0.00016 0.00000 0.09288 0.09236 -2.87735 D25 1.17059 -0.00088 0.00000 0.09023 0.09064 1.26124 D26 0.82743 -0.00049 0.00000 0.09539 0.09443 0.92186 D27 2.95462 -0.00068 0.00000 0.08483 0.08438 3.03900 D28 -1.31809 -0.00046 0.00000 0.09395 0.09374 -1.22435 D29 -1.30586 0.00018 0.00000 0.11035 0.10988 -1.19598 D30 0.82133 -0.00001 0.00000 0.09979 0.09983 0.92116 D31 2.83180 0.00021 0.00000 0.10891 0.10919 2.94099 D32 2.97509 0.00043 0.00000 0.09606 0.09538 3.07047 D33 -1.18091 0.00024 0.00000 0.08550 0.08533 -1.09558 D34 0.82957 0.00046 0.00000 0.09461 0.09469 0.92425 D35 0.08288 -0.00178 0.00000 -0.11215 -0.11216 -0.02927 D36 -1.68912 -0.00163 0.00000 -0.09471 -0.09465 -1.78376 D37 1.87829 -0.00082 0.00000 -0.07881 -0.07928 1.79902 D38 1.86318 -0.00121 0.00000 -0.09273 -0.09271 1.77047 D39 0.09118 -0.00107 0.00000 -0.07529 -0.07520 0.01598 D40 -2.62460 -0.00026 0.00000 -0.05939 -0.05983 -2.68443 D41 -1.73177 -0.00141 0.00000 -0.07427 -0.07386 -1.80563 D42 2.77941 -0.00127 0.00000 -0.05683 -0.05635 2.72306 D43 0.06364 -0.00046 0.00000 -0.04093 -0.04098 0.02265 Item Value Threshold Converged? Maximum Force 0.029457 0.000450 NO RMS Force 0.003397 0.000300 NO Maximum Displacement 0.184255 0.001800 NO RMS Displacement 0.052813 0.001200 NO Predicted change in Energy=-2.654238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.400541 0.654346 0.063816 2 1 0 -5.465618 0.653585 0.346453 3 6 0 -3.716583 1.868969 0.059917 4 1 0 -4.261283 2.789246 0.321719 5 6 0 -3.722405 -0.563434 -0.038708 6 1 0 -4.257390 -1.497470 0.183919 7 1 0 -2.834172 -0.681805 -0.676562 8 6 0 -2.310563 1.907274 -0.056215 9 1 0 -1.773416 1.177973 -0.681136 10 1 0 -1.774388 2.847883 0.130223 11 6 0 -2.458162 -0.426972 1.636834 12 1 0 -1.938856 -1.342754 1.317156 13 1 0 -3.336225 -0.598342 2.276298 14 6 0 -1.780490 0.778154 1.667159 15 1 0 -0.725241 0.817709 1.355733 16 1 0 -2.105744 1.573498 2.353256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101941 0.000000 3 C 1.393959 2.149043 0.000000 4 H 2.154926 2.451956 1.100976 0.000000 5 C 1.397629 2.160619 2.434408 3.414786 0.000000 6 H 2.159914 2.472503 3.411856 4.288933 1.099180 7 H 2.187915 3.123193 2.797767 3.883479 1.099922 8 C 2.439721 3.418808 1.411328 2.173940 2.845698 9 H 2.780453 3.868240 2.191468 3.129121 2.691425 10 H 3.422381 4.299638 2.176084 2.494946 3.931971 11 C 2.723319 3.446371 3.056408 3.914694 2.103419 12 H 3.408689 4.167215 3.880223 4.843345 2.372078 13 H 2.756279 3.134635 3.338359 4.018939 2.347255 14 C 3.074200 3.916625 2.742547 3.465405 2.912194 15 H 3.899175 4.849408 3.425261 4.178484 3.582598 16 H 3.369343 4.020230 2.818068 3.201802 3.591875 6 7 8 9 10 6 H 0.000000 7 H 1.852373 0.000000 8 C 3.929386 2.713361 0.000000 9 H 3.751859 2.141028 1.100423 0.000000 10 H 5.005025 3.772631 1.098631 1.856584 0.000000 11 C 2.548361 2.357567 2.887369 2.901328 3.669073 12 H 2.585297 2.283277 3.547815 3.220964 4.358589 13 H 2.456629 2.996399 3.573613 3.787358 4.349878 14 C 3.676072 2.955462 2.127418 2.382099 2.577981 15 H 4.382839 3.290342 2.386209 2.318899 2.593104 16 H 4.332026 3.846661 2.441088 3.078054 2.583743 11 12 13 14 15 11 C 0.000000 12 H 1.100241 0.000000 13 H 1.099671 1.851147 0.000000 14 C 1.382928 2.155420 2.164741 0.000000 15 H 2.152037 2.478296 3.109643 1.100954 0.000000 16 H 2.153913 3.099336 2.497378 1.099587 1.863346 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 1.302992 -0.639836 -0.279300 2 1 0 1.909688 -1.138919 -1.052030 3 6 0 1.242921 0.752827 -0.280601 4 1 0 1.813311 1.311107 -1.038972 5 6 0 0.435813 -1.405276 0.505218 6 1 0 0.359477 -2.486728 0.324025 7 1 0 0.123674 -1.083031 1.509487 8 6 0 0.304311 1.437339 0.520836 9 1 0 0.021070 1.055534 1.513272 10 1 0 0.141712 2.513347 0.369975 11 6 0 -1.417827 -0.750716 -0.243072 12 1 0 -1.934165 -1.315022 0.547804 13 1 0 -1.217566 -1.325415 -1.158983 14 6 0 -1.496846 0.629639 -0.272488 15 1 0 -2.065623 1.159451 0.507187 16 1 0 -1.379758 1.165808 -1.225329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3526446 3.8235901 2.4313111 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8828227413 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=879586. SCF Done: E(RAM1) = 0.113035859522 A.U. after 16 cycles Convg = 0.7268D-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 0.009675580 -0.006350142 0.001054511 2 1 0.000056921 -0.000266567 -0.001114510 3 6 0.026067620 -0.003874738 -0.002511366 4 1 0.000674787 -0.000378363 -0.000596863 5 6 -0.002712291 0.011538669 0.004103928 6 1 -0.000454656 0.000131584 -0.001196967 7 1 -0.000996940 0.001624230 -0.001291202 8 6 -0.025265817 -0.004583447 0.008525306 9 1 -0.001541820 0.000606179 0.000026569 10 1 -0.001165378 -0.000519218 -0.000382463 11 6 -0.006614908 -0.005521635 -0.003871459 12 1 0.001487284 -0.000176215 0.000686415 13 1 0.001518372 0.001181496 0.003263124 14 6 -0.000906140 0.006173769 -0.007180182 15 1 0.000020059 0.000122391 0.001523320 16 1 0.000157327 0.000292008 -0.001038162 ------------------------------------------------------------------- Cartesian Forces: Max 0.026067620 RMS 0.006356334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028551197 RMS 0.003680064 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 7 8 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10064 -0.00998 0.00433 0.00803 0.00977 Eigenvalues --- 0.01610 0.01883 0.02054 0.02512 0.02783 Eigenvalues --- 0.03265 0.03301 0.03557 0.04266 0.04323 Eigenvalues --- 0.04615 0.04711 0.05082 0.05573 0.06840 Eigenvalues --- 0.06867 0.07479 0.07732 0.09836 0.10756 Eigenvalues --- 0.10766 0.11733 0.14466 0.34198 0.38664 Eigenvalues --- 0.38735 0.38746 0.38797 0.39845 0.40422 Eigenvalues --- 0.40979 0.41858 0.42291 0.44154 0.46461 Eigenvalues --- 0.57767 0.75352 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D6 D40 1 0.68137 0.48883 0.19118 0.16504 -0.16394 R14 D14 D11 D42 R5 1 -0.14572 -0.14206 -0.14067 0.13726 -0.10554 RFO step: Lambda0=1.073466938D-04 Lambda=-1.02170125D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07820397 RMS(Int)= 0.00336142 Iteration 2 RMS(Cart)= 0.00395199 RMS(Int)= 0.00102979 Iteration 3 RMS(Cart)= 0.00000372 RMS(Int)= 0.00102978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08237 -0.00034 0.00000 0.00384 0.00384 2.08621 R2 2.63420 -0.00481 0.00000 0.00687 0.00732 2.64152 R3 2.64114 -0.01368 0.00000 -0.05092 -0.05105 2.59009 R4 2.08054 -0.00079 0.00000 0.00394 0.00394 2.08448 R5 2.66702 -0.02855 0.00000 -0.12740 -0.12681 2.54022 R6 2.07715 -0.00013 0.00000 0.00500 0.00500 2.08215 R7 2.07855 -0.00023 0.00000 -0.00055 -0.00055 2.07800 R8 3.97489 -0.00290 0.00000 0.07193 0.07146 4.04635 R9 2.07950 -0.00117 0.00000 0.00225 0.00225 2.08174 R10 2.07611 -0.00108 0.00000 0.00168 0.00168 2.07779 R11 4.02024 -0.00725 0.00000 -0.02112 -0.02097 3.99926 R12 2.07915 0.00065 0.00000 0.00238 0.00238 2.08153 R13 2.07808 0.00050 0.00000 0.00186 0.00186 2.07994 R14 2.61335 0.00195 0.00000 0.00419 0.00379 2.61715 R15 2.08050 -0.00041 0.00000 -0.00070 -0.00070 2.07980 R16 2.07792 -0.00048 0.00000 -0.00429 -0.00429 2.07363 A1 2.06640 0.00031 0.00000 -0.01660 -0.01969 2.04671 A2 2.07966 -0.00055 0.00000 -0.02351 -0.02599 2.05367 A3 2.11876 0.00052 0.00000 0.01700 0.01528 2.13403 A4 2.07707 -0.00045 0.00000 -0.01840 -0.01969 2.05738 A5 2.10911 0.00200 0.00000 0.01211 0.01305 2.12216 A6 2.08261 -0.00135 0.00000 -0.00312 -0.00440 2.07821 A7 2.08219 0.00062 0.00000 -0.01740 -0.01739 2.06481 A8 2.12720 -0.00173 0.00000 0.02727 0.02706 2.15425 A9 1.74840 -0.00008 0.00000 0.02157 0.01965 1.76805 A10 2.00319 0.00042 0.00000 -0.00714 -0.00688 1.99631 A11 1.75822 -0.00018 0.00000 -0.05055 -0.04910 1.70911 A12 1.55435 0.00192 0.00000 0.02287 0.02182 1.57618 A13 2.11184 -0.00053 0.00000 0.00641 0.00694 2.11878 A14 2.08918 -0.00057 0.00000 0.01249 0.01182 2.10100 A15 1.73875 0.00182 0.00000 -0.00520 -0.00658 1.73217 A16 2.01038 0.00057 0.00000 -0.00670 -0.00697 2.00342 A17 1.55746 0.00043 0.00000 0.00146 0.00137 1.55883 A18 1.76739 -0.00097 0.00000 -0.02758 -0.02628 1.74111 A19 1.56904 0.00235 0.00000 0.03034 0.03151 1.60055 A20 1.54398 0.00450 0.00000 -0.02045 -0.01835 1.52563 A21 1.94822 -0.00518 0.00000 -0.01423 -0.01808 1.93014 A22 1.99997 0.00079 0.00000 0.01028 0.01030 2.01027 A23 2.09487 0.00038 0.00000 -0.01642 -0.01626 2.07861 A24 2.11102 -0.00160 0.00000 0.00938 0.00955 2.12057 A25 1.89932 0.00000 0.00000 0.00022 -0.00365 1.89567 A26 1.56140 0.00101 0.00000 -0.05903 -0.05755 1.50385 A27 1.61867 -0.00099 0.00000 0.02055 0.02152 1.64019 A28 2.08839 -0.00004 0.00000 -0.01054 -0.01173 2.07665 A29 2.09330 0.00041 0.00000 0.01190 0.01265 2.10595 A30 2.01976 -0.00040 0.00000 0.01503 0.01497 2.03472 D1 -0.01731 0.00042 0.00000 -0.05444 -0.05482 -0.07213 D2 2.94161 0.00149 0.00000 -0.11394 -0.11484 2.82678 D3 -2.95237 -0.00110 0.00000 0.07677 0.07705 -2.87533 D4 0.00655 -0.00003 0.00000 0.01727 0.01703 0.02358 D5 -0.02146 0.00058 0.00000 0.02526 0.02474 0.00328 D6 2.70463 -0.00124 0.00000 0.03099 0.03068 2.73531 D7 -1.91566 0.00061 0.00000 0.07878 0.07753 -1.83813 D8 2.91207 0.00221 0.00000 -0.10608 -0.10687 2.80520 D9 -0.64503 0.00039 0.00000 -0.10035 -0.10093 -0.74596 D10 1.01786 0.00225 0.00000 -0.05255 -0.05407 0.96379 D11 0.61654 -0.00016 0.00000 -0.03476 -0.03420 0.58234 D12 -2.94205 -0.00149 0.00000 -0.00255 -0.00137 -2.94342 D13 -1.04045 -0.00168 0.00000 -0.03470 -0.03326 -1.07371 D14 -2.70829 0.00101 0.00000 -0.09602 -0.09646 -2.80475 D15 0.01630 -0.00032 0.00000 -0.06381 -0.06363 -0.04733 D16 1.91790 -0.00051 0.00000 -0.09596 -0.09552 1.82238 D17 -3.01091 0.00097 0.00000 0.16550 0.16517 -2.84575 D18 1.27208 0.00032 0.00000 0.15585 0.15588 1.42796 D19 -0.87252 0.00119 0.00000 0.15803 0.15719 -0.71534 D20 1.13090 0.00039 0.00000 0.19373 0.19355 1.32444 D21 -0.86930 -0.00026 0.00000 0.18408 0.18426 -0.68503 D22 -3.01390 0.00062 0.00000 0.18626 0.18557 -2.82833 D23 -0.87716 -0.00041 0.00000 0.19996 0.20008 -0.67708 D24 -2.87735 -0.00106 0.00000 0.19031 0.19080 -2.68655 D25 1.26124 -0.00019 0.00000 0.19249 0.19210 1.45334 D26 0.92186 -0.00003 0.00000 0.11469 0.11543 1.03729 D27 3.03900 0.00032 0.00000 0.08019 0.08102 3.12003 D28 -1.22435 -0.00005 0.00000 0.09263 0.09304 -1.13131 D29 -1.19598 0.00026 0.00000 0.10834 0.10868 -1.08730 D30 0.92116 0.00061 0.00000 0.07385 0.07428 0.99544 D31 2.94099 0.00025 0.00000 0.08628 0.08630 3.02729 D32 3.07047 -0.00034 0.00000 0.11710 0.11745 -3.09526 D33 -1.09558 0.00001 0.00000 0.08261 0.08305 -1.01252 D34 0.92425 -0.00035 0.00000 0.09505 0.09507 1.01932 D35 -0.02927 0.00135 0.00000 -0.14173 -0.14079 -0.17006 D36 -1.78376 0.00012 0.00000 -0.06412 -0.06317 -1.84693 D37 1.79902 0.00031 0.00000 -0.10971 -0.10955 1.68947 D38 1.77047 0.00100 0.00000 -0.12168 -0.12178 1.64869 D39 0.01598 -0.00023 0.00000 -0.04407 -0.04416 -0.02819 D40 -2.68443 -0.00004 0.00000 -0.08966 -0.09054 -2.77497 D41 -1.80563 0.00003 0.00000 -0.11062 -0.10974 -1.91537 D42 2.72306 -0.00120 0.00000 -0.03301 -0.03212 2.69094 D43 0.02265 -0.00101 0.00000 -0.07860 -0.07850 -0.05584 Item Value Threshold Converged? Maximum Force 0.028551 0.000450 NO RMS Force 0.003680 0.000300 NO Maximum Displacement 0.281747 0.001800 NO RMS Displacement 0.078458 0.001200 NO Predicted change in Energy=-5.214366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.374406 0.669540 0.020002 2 1 0 -5.411753 0.700520 0.396444 3 6 0 -3.655242 1.868167 0.024996 4 1 0 -4.183135 2.785123 0.336862 5 6 0 -3.758666 -0.553036 -0.048997 6 1 0 -4.325786 -1.442348 0.269621 7 1 0 -2.914650 -0.769245 -0.719873 8 6 0 -2.314141 1.885097 -0.065012 9 1 0 -1.768947 1.130923 -0.654531 10 1 0 -1.755691 2.812758 0.126091 11 6 0 -2.420064 -0.443425 1.618640 12 1 0 -1.822109 -1.285693 1.236099 13 1 0 -3.271442 -0.725240 2.256745 14 6 0 -1.841511 0.812432 1.697037 15 1 0 -0.788698 0.934055 1.400260 16 1 0 -2.254838 1.578233 2.365479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103973 0.000000 3 C 1.397830 2.141659 0.000000 4 H 2.147714 2.420459 1.103059 0.000000 5 C 1.370616 2.121913 2.424541 3.387088 0.000000 6 H 2.127145 2.405678 3.386589 4.230411 1.101825 7 H 2.179083 3.105140 2.838882 3.919091 1.099629 8 C 2.393637 3.348338 1.344225 2.112981 2.833974 9 H 2.730620 3.815735 2.136210 3.089909 2.676075 10 H 3.385602 4.231007 2.123856 2.436733 3.920604 11 C 2.759309 3.428202 3.067381 3.895497 2.141235 12 H 3.437448 4.187553 3.843694 4.791097 2.436906 13 H 2.857439 3.174025 3.442929 4.103630 2.362940 14 C 3.041122 3.801406 2.683266 3.350341 2.930636 15 H 3.851283 4.736541 3.313758 4.009921 3.623879 16 H 3.289308 3.822772 2.742818 3.047982 3.554364 6 7 8 9 10 6 H 0.000000 7 H 1.850262 0.000000 8 C 3.902638 2.799105 0.000000 9 H 3.743422 2.219807 1.101612 0.000000 10 H 4.973119 3.858702 1.099518 1.854215 0.000000 11 C 2.539582 2.412346 2.875399 2.840745 3.643051 12 H 2.688311 2.299171 3.462498 3.068769 4.246626 13 H 2.361047 2.998247 3.622269 3.765416 4.399387 14 C 3.645980 3.081361 2.116319 2.374147 2.544905 15 H 4.408699 3.451936 2.319154 2.285128 2.467409 16 H 4.219639 3.932607 2.450503 3.091381 2.605390 11 12 13 14 15 11 C 0.000000 12 H 1.101501 0.000000 13 H 1.100655 1.859137 0.000000 14 C 1.384935 2.148248 2.173110 0.000000 15 H 2.146275 2.454011 3.106581 1.100584 0.000000 16 H 2.161520 3.108831 2.520177 1.097317 1.869808 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 -1.279909 0.663637 -0.281154 2 1 0 -1.784128 1.135882 -1.142260 3 6 0 -1.237519 -0.733225 -0.250990 4 1 0 -1.767264 -1.282658 -1.047377 5 6 0 -0.424103 1.437888 0.458252 6 1 0 -0.283013 2.489716 0.161994 7 1 0 -0.162006 1.221814 1.504102 8 6 0 -0.366521 -1.394577 0.530622 9 1 0 -0.056005 -0.995455 1.509310 10 1 0 -0.218648 -2.476984 0.406254 11 6 0 1.477553 0.692530 -0.184424 12 1 0 1.984357 1.142910 0.683684 13 1 0 1.381776 1.348517 -1.063031 14 6 0 1.444818 -0.686827 -0.304209 15 1 0 1.949563 -1.300398 0.457399 16 1 0 1.269451 -1.159905 -1.278657 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3904479 3.8687655 2.4494242 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.3593264355 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=879586. SCF Done: E(RAM1) = 0.115531603829 A.U. after 17 cycles Convg = 0.3235D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006725698 -0.002715247 0.012154700 2 1 -0.002236945 0.001655846 -0.003602199 3 6 -0.034942460 0.005855633 0.003953724 4 1 -0.002832450 0.000902118 -0.001816054 5 6 -0.003095712 -0.010022618 -0.007356046 6 1 0.000118602 -0.001424353 -0.003129316 7 1 0.001802119 0.002898128 0.002345993 8 6 0.038907106 0.006678330 -0.011565032 9 1 0.001429839 -0.000514652 0.000036483 10 1 0.001461341 0.000756308 -0.000746155 11 6 0.007181555 0.008646603 0.005627718 12 1 -0.001727457 0.000435141 -0.000539659 13 1 0.001293039 0.002016464 -0.000009864 14 6 -0.001529350 -0.016816752 0.002797633 15 1 0.001017718 0.000965776 0.002593977 16 1 -0.000121247 0.000683274 -0.000745903 ------------------------------------------------------------------- Cartesian Forces: Max 0.038907106 RMS 0.008973148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040462384 RMS 0.005007554 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10134 -0.00560 0.00489 0.00908 0.01399 Eigenvalues --- 0.01628 0.01936 0.02047 0.02622 0.02801 Eigenvalues --- 0.03249 0.03287 0.03558 0.04286 0.04321 Eigenvalues --- 0.04616 0.04710 0.05088 0.05532 0.06832 Eigenvalues --- 0.06865 0.07470 0.07710 0.09738 0.10383 Eigenvalues --- 0.10649 0.11658 0.14447 0.34409 0.38667 Eigenvalues --- 0.38737 0.38747 0.38797 0.40208 0.40479 Eigenvalues --- 0.41160 0.41861 0.42293 0.44156 0.48576 Eigenvalues --- 0.57881 0.75859 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D40 D6 1 -0.68550 -0.48502 -0.18135 0.17214 -0.16905 D14 R14 D11 D42 A19 1 0.14929 0.14659 0.14196 -0.13219 0.10520 RFO step: Lambda0=3.628140192D-04 Lambda=-8.82142233D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08326358 RMS(Int)= 0.00447182 Iteration 2 RMS(Cart)= 0.00498024 RMS(Int)= 0.00149297 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00149295 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08621 0.00092 0.00000 -0.00011 -0.00011 2.08609 R2 2.64152 0.00742 0.00000 0.00412 0.00503 2.64655 R3 2.59009 0.00871 0.00000 0.00851 0.00984 2.59993 R4 2.08448 0.00159 0.00000 -0.00260 -0.00260 2.08188 R5 2.54022 0.04046 0.00000 0.12245 0.12209 2.66231 R6 2.08215 0.00018 0.00000 -0.00200 -0.00200 2.08015 R7 2.07800 -0.00062 0.00000 -0.00069 -0.00069 2.07731 R8 4.04635 0.00717 0.00000 -0.02861 -0.02896 4.01739 R9 2.08174 0.00104 0.00000 -0.00505 -0.00505 2.07669 R10 2.07779 0.00125 0.00000 -0.00406 -0.00406 2.07373 R11 3.99926 0.00863 0.00000 0.00760 0.00746 4.00673 R12 2.08153 -0.00108 0.00000 -0.00065 -0.00065 2.08089 R13 2.07994 -0.00152 0.00000 -0.00570 -0.00570 2.07424 R14 2.61715 -0.00762 0.00000 -0.04869 -0.04984 2.56730 R15 2.07980 0.00038 0.00000 0.00104 0.00104 2.08084 R16 2.07363 0.00007 0.00000 0.00217 0.00217 2.07580 A1 2.04671 -0.00108 0.00000 0.00844 0.00157 2.04828 A2 2.05367 0.00210 0.00000 0.03787 0.03144 2.08511 A3 2.13403 -0.00027 0.00000 0.00972 0.00672 2.14075 A4 2.05738 -0.00069 0.00000 0.00587 0.00498 2.06237 A5 2.12216 -0.00310 0.00000 -0.00975 -0.00972 2.11244 A6 2.07821 0.00386 0.00000 0.01680 0.01598 2.09419 A7 2.06481 -0.00136 0.00000 -0.00227 -0.00482 2.05999 A8 2.15425 0.00125 0.00000 -0.03532 -0.03468 2.11957 A9 1.76805 0.00014 0.00000 0.01774 0.01646 1.78451 A10 1.99631 0.00025 0.00000 0.01989 0.02039 2.01670 A11 1.70911 0.00309 0.00000 0.07235 0.07302 1.78213 A12 1.57618 -0.00339 0.00000 -0.04213 -0.04245 1.53373 A13 2.11878 0.00022 0.00000 -0.00780 -0.00827 2.11051 A14 2.10100 0.00117 0.00000 -0.00833 -0.00747 2.09353 A15 1.73217 -0.00426 0.00000 -0.03401 -0.03489 1.69728 A16 2.00342 -0.00087 0.00000 0.01141 0.01096 2.01437 A17 1.55883 -0.00054 0.00000 0.00298 0.00268 1.56152 A18 1.74111 0.00355 0.00000 0.04709 0.04764 1.78875 A19 1.60055 -0.00088 0.00000 0.01604 0.01855 1.61909 A20 1.52563 -0.00343 0.00000 -0.00168 -0.00034 1.52529 A21 1.93014 0.00496 0.00000 0.00591 0.00133 1.93147 A22 2.01027 0.00054 0.00000 -0.00437 -0.00461 2.00566 A23 2.07861 -0.00197 0.00000 -0.01020 -0.01063 2.06798 A24 2.12057 0.00111 0.00000 0.00626 0.00718 2.12775 A25 1.89567 0.00218 0.00000 0.00827 0.00336 1.89903 A26 1.50385 -0.00167 0.00000 0.01134 0.01229 1.51614 A27 1.64019 0.00014 0.00000 -0.01290 -0.01029 1.62990 A28 2.07665 0.00096 0.00000 0.03071 0.03102 2.10767 A29 2.10595 -0.00062 0.00000 0.00222 0.00245 2.10840 A30 2.03472 -0.00067 0.00000 -0.03754 -0.03767 1.99705 D1 -0.07213 0.00137 0.00000 0.05951 0.05860 -0.01352 D2 2.82678 0.00224 0.00000 0.12254 0.12103 2.94781 D3 -2.87533 -0.00153 0.00000 -0.13589 -0.13472 -3.01004 D4 0.02358 -0.00065 0.00000 -0.07286 -0.07229 -0.04871 D5 0.00328 -0.00043 0.00000 -0.08598 -0.08718 -0.08390 D6 2.73531 0.00000 0.00000 -0.13215 -0.13287 2.60244 D7 -1.83813 -0.00371 0.00000 -0.18220 -0.18345 -2.02158 D8 2.80520 0.00189 0.00000 0.10474 0.10447 2.90967 D9 -0.74596 0.00233 0.00000 0.05856 0.05878 -0.68717 D10 0.96379 -0.00139 0.00000 0.00851 0.00820 0.97199 D11 0.58234 -0.00048 0.00000 0.03253 0.03270 0.61504 D12 -2.94342 0.00090 0.00000 0.02043 0.02071 -2.92271 D13 -1.07371 0.00279 0.00000 0.05197 0.05264 -1.02107 D14 -2.80475 -0.00023 0.00000 0.09476 0.09469 -2.71006 D15 -0.04733 0.00116 0.00000 0.08266 0.08270 0.03537 D16 1.82238 0.00304 0.00000 0.11420 0.11463 1.93701 D17 -2.84575 -0.00184 0.00000 0.12742 0.12708 -2.71866 D18 1.42796 -0.00238 0.00000 0.13239 0.13230 1.56026 D19 -0.71534 -0.00308 0.00000 0.12519 0.12440 -0.59094 D20 1.32444 -0.00142 0.00000 0.10186 0.10080 1.42524 D21 -0.68503 -0.00196 0.00000 0.10683 0.10602 -0.57902 D22 -2.82833 -0.00266 0.00000 0.09963 0.09811 -2.73022 D23 -0.67708 -0.00137 0.00000 0.08324 0.08322 -0.59385 D24 -2.68655 -0.00190 0.00000 0.08821 0.08844 -2.59811 D25 1.45334 -0.00260 0.00000 0.08101 0.08053 1.53387 D26 1.03729 -0.00080 0.00000 0.10998 0.10956 1.14685 D27 3.12003 -0.00011 0.00000 0.14746 0.14736 -3.01579 D28 -1.13131 -0.00087 0.00000 0.11081 0.11049 -1.02082 D29 -1.08730 -0.00055 0.00000 0.12031 0.12016 -0.96714 D30 0.99544 0.00014 0.00000 0.15778 0.15797 1.15341 D31 3.02729 -0.00062 0.00000 0.12114 0.12109 -3.13480 D32 -3.09526 0.00020 0.00000 0.10500 0.10447 -2.99079 D33 -1.01252 0.00089 0.00000 0.14247 0.14228 -0.87024 D34 1.01932 0.00013 0.00000 0.10583 0.10541 1.12473 D35 -0.17006 -0.00271 0.00000 -0.16271 -0.16367 -0.33374 D36 -1.84693 -0.00236 0.00000 -0.19355 -0.19355 -2.04049 D37 1.68947 -0.00129 0.00000 -0.17207 -0.17311 1.51636 D38 1.64869 -0.00154 0.00000 -0.14393 -0.14510 1.50359 D39 -0.02819 -0.00120 0.00000 -0.17477 -0.17497 -0.20316 D40 -2.77497 -0.00012 0.00000 -0.15329 -0.15453 -2.92950 D41 -1.91537 -0.00231 0.00000 -0.16771 -0.16770 -2.08308 D42 2.69094 -0.00197 0.00000 -0.19855 -0.19758 2.49336 D43 -0.05584 -0.00089 0.00000 -0.17707 -0.17714 -0.23298 Item Value Threshold Converged? Maximum Force 0.040462 0.000450 NO RMS Force 0.005008 0.000300 NO Maximum Displacement 0.260277 0.001800 NO RMS Displacement 0.082703 0.001200 NO Predicted change in Energy=-7.254984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.393184 0.685877 0.097632 2 1 0 -5.462435 0.758545 0.362291 3 6 0 -3.665016 1.880104 0.027135 4 1 0 -4.195568 2.825109 0.225094 5 6 0 -3.798361 -0.552137 0.017639 6 1 0 -4.395578 -1.432246 0.301238 7 1 0 -2.968871 -0.745954 -0.677173 8 6 0 -2.259804 1.869129 -0.073189 9 1 0 -1.740461 1.086501 -0.643662 10 1 0 -1.692430 2.796037 0.078952 11 6 0 -2.362407 -0.464425 1.582834 12 1 0 -1.724888 -1.229547 1.113040 13 1 0 -3.140164 -0.856940 2.250545 14 6 0 -1.872443 0.795908 1.713899 15 1 0 -0.806089 1.006718 1.537992 16 1 0 -2.383379 1.535184 2.345598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103913 0.000000 3 C 1.400492 2.144981 0.000000 4 H 2.152119 2.427852 1.101684 0.000000 5 C 1.375824 2.146116 2.435912 3.406847 0.000000 6 H 2.127888 2.437515 3.403016 4.262731 1.100767 7 H 2.163130 3.092227 2.806573 3.882186 1.099265 8 C 2.445522 3.417585 1.408832 2.179462 2.870181 9 H 2.783335 3.869443 2.187164 3.131301 2.712454 10 H 3.427418 4.294717 2.175480 2.507569 3.955879 11 C 2.766419 3.549022 3.100614 4.003120 2.125909 12 H 3.437980 4.299465 3.822724 4.830419 2.440918 13 H 2.930081 3.401211 3.565169 4.332876 2.347764 14 C 2.996425 3.836181 2.689604 3.425071 2.898911 15 H 3.878766 4.808890 3.349471 4.064335 3.700702 16 H 3.132729 3.743964 2.671485 3.073186 3.431978 6 7 8 9 10 6 H 0.000000 7 H 1.861123 0.000000 8 C 3.949785 2.776010 0.000000 9 H 3.779758 2.206356 1.098937 0.000000 10 H 5.023425 3.840147 1.097369 1.856608 0.000000 11 C 2.590936 2.356838 2.863287 2.783788 3.652553 12 H 2.798695 2.232984 3.360813 2.906944 4.156407 13 H 2.388899 2.934824 3.688661 3.756669 4.489542 14 C 3.650547 3.049052 2.120268 2.379067 2.589590 15 H 4.512487 3.557590 2.335154 2.374665 2.473067 16 H 4.127226 3.831910 2.444856 3.090362 2.684185 11 12 13 14 15 11 C 0.000000 12 H 1.101158 0.000000 13 H 1.097639 1.853581 0.000000 14 C 1.358559 2.117846 2.151048 0.000000 15 H 2.142055 2.454722 3.070644 1.101134 0.000000 16 H 2.140253 3.097830 2.510779 1.098466 1.849148 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 -1.233996 0.731537 -0.295537 2 1 0 -1.841205 1.235525 -1.067494 3 6 0 -1.301998 -0.665952 -0.234077 4 1 0 -1.963121 -1.186188 -0.945399 5 6 0 -0.331515 1.463975 0.440638 6 1 0 -0.187399 2.522959 0.177061 7 1 0 -0.086196 1.196033 1.478140 8 6 0 -0.396469 -1.403225 0.554117 9 1 0 -0.031910 -1.009378 1.513097 10 1 0 -0.326872 -2.491897 0.435078 11 6 0 1.524928 0.604031 -0.136946 12 1 0 2.021317 0.918783 0.794224 13 1 0 1.556325 1.341121 -0.949672 14 6 0 1.383083 -0.725384 -0.378226 15 1 0 1.915807 -1.469000 0.234747 16 1 0 1.079058 -1.087848 -1.369598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3654217 3.8447540 2.4356441 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.0628404507 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=879586. SCF Done: E(RAM1) = 0.115506163841 A.U. after 14 cycles Convg = 0.4631D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275834 0.012872372 -0.001521267 2 1 0.000786997 -0.000387387 0.001539397 3 6 0.026447630 -0.005349670 -0.002141896 4 1 0.002071634 -0.000430763 0.000259858 5 6 -0.000178123 -0.004447849 -0.002699761 6 1 0.002242925 -0.001586709 -0.001005209 7 1 0.001536921 0.000201550 0.000862449 8 6 -0.032397154 -0.001323891 0.002875136 9 1 -0.000628722 -0.000356334 -0.000037182 10 1 -0.000917572 0.000212078 -0.000353999 11 6 -0.007629783 -0.025204251 -0.002623818 12 1 -0.000166194 -0.002620898 0.000990655 13 1 -0.002418624 0.000903578 0.000630775 14 6 0.010908979 0.027288285 0.001649864 15 1 0.000848513 -0.000103156 -0.000918195 16 1 -0.000231594 0.000333045 0.002493194 ------------------------------------------------------------------- Cartesian Forces: Max 0.032397154 RMS 0.008657876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029490215 RMS 0.004592761 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10142 -0.00233 0.00639 0.00902 0.01325 Eigenvalues --- 0.01624 0.01963 0.02068 0.02641 0.02785 Eigenvalues --- 0.03260 0.03317 0.03573 0.04308 0.04346 Eigenvalues --- 0.04678 0.04768 0.05100 0.05534 0.06829 Eigenvalues --- 0.06881 0.07478 0.07746 0.09560 0.10756 Eigenvalues --- 0.10890 0.11718 0.14485 0.35286 0.38668 Eigenvalues --- 0.38737 0.38749 0.38797 0.40236 0.40541 Eigenvalues --- 0.41233 0.41880 0.42293 0.44370 0.49673 Eigenvalues --- 0.58290 0.75822 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D40 D6 1 -0.68434 -0.48360 -0.18007 0.16923 -0.16757 R14 D14 D11 D42 A19 1 0.15168 0.15008 0.14211 -0.13540 0.10961 RFO step: Lambda0=7.404620676D-06 Lambda=-5.73508368D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09157525 RMS(Int)= 0.00715368 Iteration 2 RMS(Cart)= 0.00772187 RMS(Int)= 0.00188236 Iteration 3 RMS(Cart)= 0.00004433 RMS(Int)= 0.00188192 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00188192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08609 -0.00042 0.00000 -0.00341 -0.00341 2.08269 R2 2.64655 -0.00474 0.00000 -0.00161 -0.00039 2.64616 R3 2.59993 0.00693 0.00000 0.03588 0.03605 2.63598 R4 2.08188 -0.00132 0.00000 0.00018 0.00018 2.08206 R5 2.66231 -0.02949 0.00000 -0.06375 -0.06273 2.59957 R6 2.08015 -0.00021 0.00000 -0.00645 -0.00645 2.07370 R7 2.07731 0.00058 0.00000 0.00261 0.00261 2.07992 R8 4.01739 -0.00069 0.00000 -0.00752 -0.00747 4.00991 R9 2.07669 -0.00002 0.00000 0.00629 0.00629 2.08298 R10 2.07373 -0.00034 0.00000 0.00180 0.00180 2.07553 R11 4.00673 -0.00023 0.00000 -0.00714 -0.00824 3.99848 R12 2.08089 0.00130 0.00000 -0.00693 -0.00693 2.07396 R13 2.07424 0.00177 0.00000 0.00113 0.00113 2.07537 R14 2.56730 0.02625 0.00000 0.12595 0.12516 2.69247 R15 2.08084 0.00095 0.00000 -0.00209 -0.00209 2.07875 R16 2.07580 0.00177 0.00000 0.00383 0.00383 2.07963 A1 2.04828 0.00065 0.00000 0.01927 0.01996 2.06824 A2 2.08511 -0.00032 0.00000 0.01288 0.01386 2.09897 A3 2.14075 -0.00025 0.00000 -0.03053 -0.03233 2.10841 A4 2.06237 -0.00010 0.00000 0.00798 0.00844 2.07081 A5 2.11244 0.00410 0.00000 -0.00466 -0.00601 2.10642 A6 2.09419 -0.00377 0.00000 0.00003 0.00050 2.09469 A7 2.05999 0.00263 0.00000 0.06078 0.06097 2.12096 A8 2.11957 -0.00112 0.00000 -0.00841 -0.00993 2.10964 A9 1.78451 -0.00043 0.00000 0.00954 0.00758 1.79209 A10 2.01670 -0.00090 0.00000 -0.03334 -0.03348 1.98322 A11 1.78213 -0.00177 0.00000 0.01586 0.01606 1.79820 A12 1.53373 0.00046 0.00000 -0.07886 -0.07999 1.45374 A13 2.11051 0.00002 0.00000 -0.00912 -0.00856 2.10195 A14 2.09353 -0.00133 0.00000 0.02662 0.02758 2.12111 A15 1.69728 0.00420 0.00000 -0.02477 -0.03130 1.66598 A16 2.01437 0.00068 0.00000 -0.02446 -0.02522 1.98915 A17 1.56152 0.00016 0.00000 0.02654 0.02784 1.58936 A18 1.78875 -0.00279 0.00000 0.01531 0.01903 1.80778 A19 1.61909 -0.00015 0.00000 0.05377 0.05420 1.67330 A20 1.52529 0.00369 0.00000 -0.03167 -0.02964 1.49565 A21 1.93147 -0.00472 0.00000 -0.02523 -0.03175 1.89972 A22 2.00566 -0.00054 0.00000 0.02959 0.02988 2.03554 A23 2.06798 0.00269 0.00000 0.02089 0.02274 2.09073 A24 2.12775 -0.00162 0.00000 -0.04623 -0.04799 2.07976 A25 1.89903 -0.00357 0.00000 -0.07413 -0.07995 1.81908 A26 1.51614 0.00325 0.00000 0.03148 0.03558 1.55172 A27 1.62990 0.00042 0.00000 0.11666 0.11690 1.74680 A28 2.10767 -0.00040 0.00000 0.00569 0.00594 2.11361 A29 2.10840 0.00041 0.00000 -0.04223 -0.03941 2.06899 A30 1.99705 0.00008 0.00000 0.01186 0.00719 2.00424 D1 -0.01352 -0.00046 0.00000 -0.03820 -0.03846 -0.05198 D2 2.94781 0.00059 0.00000 -0.01707 -0.01884 2.92896 D3 -3.01004 -0.00113 0.00000 -0.05242 -0.05202 -3.06206 D4 -0.04871 -0.00009 0.00000 -0.03129 -0.03241 -0.08112 D5 -0.08390 0.00021 0.00000 0.05681 0.05711 -0.02679 D6 2.60244 0.00152 0.00000 0.09589 0.09589 2.69833 D7 -2.02158 0.00149 0.00000 0.00475 0.00256 -2.01902 D8 2.90967 0.00097 0.00000 0.07172 0.07130 2.98098 D9 -0.68717 0.00229 0.00000 0.11080 0.11009 -0.57708 D10 0.97199 0.00226 0.00000 0.01966 0.01676 0.98875 D11 0.61504 -0.00076 0.00000 -0.04136 -0.04117 0.57388 D12 -2.92271 -0.00247 0.00000 -0.06708 -0.06469 -2.98739 D13 -1.02107 -0.00351 0.00000 -0.05602 -0.05364 -1.07471 D14 -2.71006 0.00070 0.00000 -0.01905 -0.02049 -2.73055 D15 0.03537 -0.00101 0.00000 -0.04477 -0.04401 -0.00864 D16 1.93701 -0.00206 0.00000 -0.03371 -0.03296 1.90405 D17 -2.71866 0.00068 0.00000 0.08998 0.09108 -2.62759 D18 1.56026 0.00110 0.00000 0.06286 0.06438 1.62464 D19 -0.59094 0.00222 0.00000 0.13127 0.13197 -0.45897 D20 1.42524 -0.00133 0.00000 0.01334 0.01341 1.43865 D21 -0.57902 -0.00091 0.00000 -0.01378 -0.01328 -0.59230 D22 -2.73022 0.00021 0.00000 0.05463 0.05430 -2.67592 D23 -0.59385 -0.00040 0.00000 0.06389 0.06428 -0.52957 D24 -2.59811 0.00002 0.00000 0.03677 0.03759 -2.56052 D25 1.53387 0.00113 0.00000 0.10518 0.10518 1.63905 D26 1.14685 0.00038 0.00000 0.18822 0.18738 1.33422 D27 -3.01579 0.00062 0.00000 0.19509 0.19405 -2.82174 D28 -1.02082 0.00082 0.00000 0.20436 0.20693 -0.81389 D29 -0.96714 0.00006 0.00000 0.19527 0.19458 -0.77256 D30 1.15341 0.00030 0.00000 0.20214 0.20125 1.35466 D31 -3.13480 0.00049 0.00000 0.21142 0.21413 -2.92068 D32 -2.99079 -0.00041 0.00000 0.21253 0.21124 -2.77956 D33 -0.87024 -0.00017 0.00000 0.21940 0.21791 -0.65234 D34 1.12473 0.00003 0.00000 0.22868 0.23079 1.35552 D35 -0.33374 0.00372 0.00000 -0.17424 -0.17008 -0.50382 D36 -2.04049 0.00219 0.00000 -0.16768 -0.16446 -2.20494 D37 1.51636 0.00191 0.00000 -0.10064 -0.09870 1.41765 D38 1.50359 0.00184 0.00000 -0.11207 -0.11090 1.39268 D39 -0.20316 0.00031 0.00000 -0.10551 -0.10528 -0.30844 D40 -2.92950 0.00004 0.00000 -0.03847 -0.03952 -2.96903 D41 -2.08308 0.00312 0.00000 -0.09317 -0.09132 -2.17439 D42 2.49336 0.00158 0.00000 -0.08660 -0.08569 2.40767 D43 -0.23298 0.00131 0.00000 -0.01957 -0.01994 -0.25292 Item Value Threshold Converged? Maximum Force 0.029490 0.000450 NO RMS Force 0.004593 0.000300 NO Maximum Displacement 0.317295 0.001800 NO RMS Displacement 0.095317 0.001200 NO Predicted change in Energy=-4.146107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.405514 0.726878 0.149046 2 1 0 -5.457850 0.826672 0.460941 3 6 0 -3.630724 1.887274 0.030808 4 1 0 -4.111321 2.863327 0.204781 5 6 0 -3.823773 -0.535484 0.031743 6 1 0 -4.383479 -1.449327 0.267970 7 1 0 -2.969046 -0.703152 -0.641122 8 6 0 -2.264488 1.808062 -0.108823 9 1 0 -1.806438 0.962884 -0.648132 10 1 0 -1.629234 2.702664 -0.059289 11 6 0 -2.319280 -0.495816 1.527611 12 1 0 -1.634784 -1.184996 1.016745 13 1 0 -3.075272 -0.948651 2.183004 14 6 0 -1.927218 0.855746 1.750318 15 1 0 -0.871373 1.158421 1.689940 16 1 0 -2.551284 1.483361 2.404323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102111 0.000000 3 C 1.400286 2.155987 0.000000 4 H 2.157330 2.454938 1.101780 0.000000 5 C 1.394898 2.170228 2.430437 3.415339 0.000000 6 H 2.179564 2.524220 3.428673 4.321695 1.097353 7 H 2.175498 3.122347 2.756740 3.839286 1.100644 8 C 2.412354 3.389000 1.375636 2.150052 2.818393 9 H 2.728807 3.818561 2.154872 3.106707 2.603263 10 H 3.413923 4.295147 2.163086 2.501260 3.912785 11 C 2.783486 3.568947 3.104742 4.030525 2.121955 12 H 3.476364 4.355635 3.794033 4.814710 2.486718 13 H 2.951936 3.434232 3.603185 4.417911 2.314926 14 C 2.953411 3.758817 2.631102 3.345053 2.913064 15 H 3.879528 4.759860 3.301206 3.950907 3.786238 16 H 3.016076 3.557541 2.638543 3.029193 3.365130 6 7 8 9 10 6 H 0.000000 7 H 1.839524 0.000000 8 C 3.904188 2.661943 0.000000 9 H 3.646800 2.031596 1.102265 0.000000 10 H 4.993195 3.705834 1.098323 1.845256 0.000000 11 C 2.599384 2.273452 2.826442 2.669208 3.636577 12 H 2.861094 2.181959 3.259114 2.722988 4.033829 13 H 2.372643 2.836765 3.675501 3.644069 4.522278 14 C 3.680209 3.038840 2.115907 2.403878 2.602802 15 H 4.599700 3.646853 2.366083 2.525700 2.453332 16 H 4.064677 3.772280 2.550213 3.184835 2.899355 11 12 13 14 15 11 C 0.000000 12 H 1.097491 0.000000 13 H 1.098236 1.868429 0.000000 14 C 1.424792 2.188212 2.181993 0.000000 15 H 2.204379 2.554915 3.088695 1.100030 0.000000 16 H 2.177061 3.144117 2.497644 1.100492 1.854192 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 -1.182986 0.780974 -0.346194 2 1 0 -1.737095 1.286526 -1.153677 3 6 0 -1.320518 -0.605670 -0.207982 4 1 0 -2.015205 -1.136988 -0.878079 5 6 0 -0.248331 1.485268 0.412840 6 1 0 -0.024665 2.540727 0.212430 7 1 0 0.002603 1.167755 1.436380 8 6 0 -0.473021 -1.317286 0.609161 9 1 0 -0.068347 -0.860573 1.527116 10 1 0 -0.473244 -2.415557 0.619893 11 6 0 1.573474 0.510186 -0.069791 12 1 0 2.064786 0.707973 0.891448 13 1 0 1.683333 1.279153 -0.846158 14 6 0 1.289077 -0.831276 -0.456610 15 1 0 1.791619 -1.681176 0.028350 16 1 0 0.950044 -1.021023 -1.486239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718875 3.8523304 2.4842960 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1981894590 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=879586. SCF Done: E(RAM1) = 0.118445898252 A.U. after 15 cycles Convg = 0.2049D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005555257 -0.005960969 -0.003780012 2 1 0.001341447 -0.001129758 -0.000221831 3 6 -0.016602683 -0.004258515 0.001748145 4 1 -0.000047464 -0.000282311 0.000813784 5 6 0.003977184 0.010010196 0.003556684 6 1 -0.001987575 0.001718711 0.001488118 7 1 -0.002225566 0.000421180 -0.004930615 8 6 0.013137214 -0.004328571 0.006401941 9 1 0.001707406 0.000710209 0.000382457 10 1 -0.001466400 0.001004149 0.001034498 11 6 0.001822894 0.038523300 0.007219274 12 1 0.000831412 0.000710040 0.002138909 13 1 0.001190027 -0.000171883 0.001228700 14 6 -0.006470786 -0.033799947 -0.012699476 15 1 -0.001262717 -0.002356442 -0.002368144 16 1 0.000500348 -0.000809390 -0.002012434 ------------------------------------------------------------------- Cartesian Forces: Max 0.038523300 RMS 0.008779988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038819922 RMS 0.004887911 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10114 -0.00537 0.00582 0.00915 0.01370 Eigenvalues --- 0.01642 0.01972 0.02107 0.02643 0.02891 Eigenvalues --- 0.03263 0.03371 0.03570 0.04289 0.04416 Eigenvalues --- 0.04672 0.04878 0.05100 0.05494 0.06798 Eigenvalues --- 0.06872 0.07494 0.07910 0.09597 0.10759 Eigenvalues --- 0.10906 0.11531 0.14472 0.36880 0.38667 Eigenvalues --- 0.38739 0.38761 0.38798 0.40223 0.40546 Eigenvalues --- 0.41237 0.41897 0.42299 0.44989 0.50207 Eigenvalues --- 0.58374 0.75472 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D6 D40 1 0.68417 0.48237 0.18046 0.16859 -0.16716 R14 D14 D11 D42 A19 1 -0.15164 -0.14918 -0.14043 0.13603 -0.11531 RFO step: Lambda0=9.668986085D-06 Lambda=-7.28056140D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.07774577 RMS(Int)= 0.00260355 Iteration 2 RMS(Cart)= 0.00286787 RMS(Int)= 0.00068592 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00068590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08269 -0.00145 0.00000 -0.00161 -0.00161 2.08108 R2 2.64616 -0.00831 0.00000 -0.00486 -0.00426 2.64190 R3 2.63598 -0.01274 0.00000 -0.01419 -0.01355 2.62243 R4 2.08206 -0.00010 0.00000 -0.00542 -0.00542 2.07664 R5 2.59957 0.01125 0.00000 0.03892 0.03887 2.63844 R6 2.07370 -0.00010 0.00000 0.00228 0.00228 2.07598 R7 2.07992 0.00122 0.00000 0.00094 0.00094 2.08086 R8 4.00991 0.00023 0.00000 0.11849 0.11851 4.12843 R9 2.08298 -0.00002 0.00000 0.00195 0.00195 2.08493 R10 2.07553 0.00002 0.00000 -0.00050 -0.00050 2.07503 R11 3.99848 -0.00784 0.00000 -0.19956 -0.19995 3.79854 R12 2.07396 -0.00092 0.00000 0.00144 0.00144 2.07539 R13 2.07537 -0.00002 0.00000 0.00547 0.00547 2.08084 R14 2.69247 -0.03882 0.00000 -0.12390 -0.12458 2.56789 R15 2.07875 -0.00173 0.00000 0.00009 0.00009 2.07885 R16 2.07963 -0.00194 0.00000 0.00503 0.00503 2.08466 A1 2.06824 0.00071 0.00000 -0.00098 -0.00284 2.06540 A2 2.09897 -0.00117 0.00000 -0.01080 -0.01251 2.08646 A3 2.10841 0.00022 0.00000 0.00253 0.00325 2.11166 A4 2.07081 0.00119 0.00000 0.02054 0.01986 2.09066 A5 2.10642 -0.00333 0.00000 -0.03441 -0.03376 2.07267 A6 2.09469 0.00192 0.00000 0.00911 0.00854 2.10323 A7 2.12096 -0.00298 0.00000 -0.02860 -0.02855 2.09241 A8 2.10964 0.00097 0.00000 0.01200 0.01310 2.12273 A9 1.79209 -0.00099 0.00000 -0.05084 -0.05058 1.74151 A10 1.98322 0.00098 0.00000 0.00631 0.00475 1.98797 A11 1.79820 0.00118 0.00000 0.04131 0.04068 1.83888 A12 1.45374 0.00327 0.00000 0.04791 0.04749 1.50123 A13 2.10195 0.00045 0.00000 -0.01601 -0.01604 2.08591 A14 2.12111 -0.00022 0.00000 0.00627 0.00623 2.12733 A15 1.66598 -0.00113 0.00000 -0.00676 -0.00778 1.65820 A16 1.98915 0.00002 0.00000 -0.00510 -0.00565 1.98350 A17 1.58936 -0.00071 0.00000 0.01556 0.01551 1.60487 A18 1.80778 0.00128 0.00000 0.02781 0.02851 1.83629 A19 1.67330 0.00027 0.00000 0.01288 0.01356 1.68686 A20 1.49565 -0.00020 0.00000 -0.02399 -0.02289 1.47276 A21 1.89972 0.00237 0.00000 -0.00249 -0.00445 1.89527 A22 2.03554 0.00031 0.00000 -0.03313 -0.03313 2.00241 A23 2.09073 -0.00247 0.00000 0.01225 0.01218 2.10291 A24 2.07976 0.00124 0.00000 0.02378 0.02397 2.10373 A25 1.81908 0.00427 0.00000 -0.01090 -0.01378 1.80530 A26 1.55172 -0.00214 0.00000 -0.00295 -0.00147 1.55026 A27 1.74680 -0.00209 0.00000 0.02566 0.02655 1.77335 A28 2.11361 -0.00023 0.00000 0.02352 0.02362 2.13723 A29 2.06899 -0.00120 0.00000 -0.02990 -0.02933 2.03966 A30 2.00424 0.00137 0.00000 0.00299 0.00269 2.00693 D1 -0.05198 -0.00010 0.00000 -0.06292 -0.06291 -0.11489 D2 2.92896 -0.00144 0.00000 -0.09566 -0.09613 2.83284 D3 -3.06206 0.00204 0.00000 0.01790 0.01832 -3.04375 D4 -0.08112 0.00069 0.00000 -0.01484 -0.01490 -0.09602 D5 -0.02679 0.00023 0.00000 0.04216 0.04242 0.01563 D6 2.69833 -0.00247 0.00000 0.01420 0.01410 2.71244 D7 -2.01902 0.00103 0.00000 0.04335 0.04240 -1.97663 D8 2.98098 -0.00180 0.00000 -0.03931 -0.03903 2.94195 D9 -0.57708 -0.00450 0.00000 -0.06728 -0.06734 -0.64442 D10 0.98875 -0.00100 0.00000 -0.03813 -0.03905 0.94970 D11 0.57388 0.00080 0.00000 -0.03831 -0.03823 0.53564 D12 -2.98739 0.00152 0.00000 -0.08139 -0.08091 -3.06831 D13 -1.07471 0.00224 0.00000 -0.05019 -0.04947 -1.12418 D14 -2.73055 -0.00065 0.00000 -0.07052 -0.07070 -2.80125 D15 -0.00864 0.00008 0.00000 -0.11360 -0.11338 -0.12202 D16 1.90405 0.00079 0.00000 -0.08241 -0.08193 1.82212 D17 -2.62759 -0.00200 0.00000 0.04014 0.03987 -2.58772 D18 1.62464 -0.00228 0.00000 0.07574 0.07567 1.70031 D19 -0.45897 -0.00378 0.00000 0.05913 0.05848 -0.40049 D20 1.43865 0.00126 0.00000 0.07677 0.07743 1.51608 D21 -0.59230 0.00098 0.00000 0.11238 0.11322 -0.47908 D22 -2.67592 -0.00052 0.00000 0.09577 0.09604 -2.57988 D23 -0.52957 -0.00037 0.00000 0.06189 0.06108 -0.46849 D24 -2.56052 -0.00065 0.00000 0.09749 0.09688 -2.46364 D25 1.63905 -0.00215 0.00000 0.08089 0.07969 1.71874 D26 1.33422 -0.00097 0.00000 0.11115 0.11099 1.44521 D27 -2.82174 -0.00125 0.00000 0.13330 0.13327 -2.68847 D28 -0.81389 -0.00038 0.00000 0.13738 0.13753 -0.67636 D29 -0.77256 -0.00125 0.00000 0.12591 0.12592 -0.64664 D30 1.35466 -0.00153 0.00000 0.14806 0.14820 1.50286 D31 -2.92068 -0.00066 0.00000 0.15213 0.15246 -2.76822 D32 -2.77956 -0.00124 0.00000 0.12321 0.12298 -2.65658 D33 -0.65234 -0.00152 0.00000 0.14536 0.14526 -0.50708 D34 1.35552 -0.00066 0.00000 0.14944 0.14951 1.50503 D35 -0.50382 0.00048 0.00000 -0.09114 -0.09095 -0.59477 D36 -2.20494 0.00041 0.00000 -0.08843 -0.08787 -2.29282 D37 1.41765 0.00021 0.00000 -0.08089 -0.08100 1.33665 D38 1.39268 0.00115 0.00000 -0.06968 -0.06994 1.32275 D39 -0.30844 0.00109 0.00000 -0.06698 -0.06686 -0.37530 D40 -2.96903 0.00089 0.00000 -0.05944 -0.05998 -3.02901 D41 -2.17439 -0.00118 0.00000 -0.07005 -0.06977 -2.24416 D42 2.40767 -0.00125 0.00000 -0.06735 -0.06669 2.34098 D43 -0.25292 -0.00145 0.00000 -0.05981 -0.05981 -0.31273 Item Value Threshold Converged? Maximum Force 0.038820 0.000450 NO RMS Force 0.004888 0.000300 NO Maximum Displacement 0.257298 0.001800 NO RMS Displacement 0.077725 0.001200 NO Predicted change in Energy=-4.703354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.403943 0.729421 0.146643 2 1 0 -5.428820 0.828806 0.537180 3 6 0 -3.613976 1.879285 0.055790 4 1 0 -4.055529 2.863076 0.267425 5 6 0 -3.847603 -0.533223 -0.001696 6 1 0 -4.435874 -1.424370 0.256434 7 1 0 -3.038186 -0.726427 -0.722826 8 6 0 -2.231045 1.735742 -0.071825 9 1 0 -1.821854 0.851561 -0.589561 10 1 0 -1.556201 2.601918 -0.079173 11 6 0 -2.271031 -0.423684 1.506681 12 1 0 -1.554595 -1.075845 0.989419 13 1 0 -2.995648 -0.951272 2.146268 14 6 0 -1.975982 0.883695 1.730800 15 1 0 -0.943350 1.262877 1.738721 16 1 0 -2.687441 1.456302 2.349583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101258 0.000000 3 C 1.398031 2.151488 0.000000 4 H 2.165287 2.469200 1.098910 0.000000 5 C 1.387728 2.155402 2.424476 3.413284 0.000000 6 H 2.156823 2.478217 3.410265 4.304297 1.098561 7 H 2.177329 3.117931 2.779840 3.860067 1.101142 8 C 2.404558 3.379228 1.396205 2.171339 2.786823 9 H 2.687768 3.778923 2.164346 3.125687 2.523266 10 H 3.415681 4.303602 2.185143 2.536725 3.884023 11 C 2.780048 3.532746 3.035170 3.939921 2.184670 12 H 3.476786 4.340718 3.720955 4.721339 2.556294 13 H 2.967579 3.417333 3.572742 4.382083 2.348264 14 C 2.903162 3.653742 2.545562 3.222411 2.917562 15 H 3.846426 4.663857 3.216281 3.796184 3.832717 16 H 2.885772 3.345701 2.509755 2.861129 3.291307 6 7 8 9 10 6 H 0.000000 7 H 1.843803 0.000000 8 C 3.867212 2.671620 0.000000 9 H 3.567726 1.996814 1.103296 0.000000 10 H 4.961465 3.699790 1.098057 1.842502 0.000000 11 C 2.692775 2.377159 2.675145 2.494442 3.490012 12 H 2.993411 2.292361 3.080397 2.505892 3.829860 13 H 2.422714 2.878206 3.567156 3.480339 4.432804 14 C 3.681303 3.121066 2.010100 2.325696 2.530713 15 H 4.649322 3.795377 2.271528 2.522270 2.339520 16 H 3.966934 3.785106 2.479839 3.123062 2.913931 11 12 13 14 15 11 C 0.000000 12 H 1.098251 0.000000 13 H 1.101131 1.852148 0.000000 14 C 1.358868 2.137056 2.139962 0.000000 15 H 2.158951 2.530749 3.046388 1.100078 0.000000 16 H 2.101958 3.089523 2.435723 1.103153 1.858069 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 1.402045 -0.223356 -0.343895 2 1 0 2.052503 -0.449878 -1.203173 3 6 0 0.931784 1.084671 -0.194191 4 1 0 1.300033 1.876831 -0.860884 5 6 0 0.870939 -1.263720 0.405344 6 1 0 1.113343 -2.303614 0.147087 7 1 0 0.568204 -1.123577 1.454736 8 6 0 -0.164369 1.313004 0.639896 9 1 0 -0.327349 0.660158 1.514249 10 1 0 -0.618109 2.307674 0.742262 11 6 0 -1.246308 -1.025931 -0.077874 12 1 0 -1.637202 -1.381352 0.884951 13 1 0 -1.055125 -1.818309 -0.818195 14 6 0 -1.458244 0.255506 -0.477281 15 1 0 -2.275214 0.872070 -0.074071 16 1 0 -1.136166 0.518942 -1.498953 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4833943 3.9298670 2.5729497 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1541140561 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=879586. SCF Done: E(RAM1) = 0.120512766127 A.U. after 17 cycles Convg = 0.5807D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003398289 -0.000090641 0.002555379 2 1 -0.001122722 -0.000054836 -0.002316229 3 6 0.001216104 -0.004436952 -0.003842449 4 1 0.000013309 0.000055000 -0.000840135 5 6 0.003039849 0.003301393 0.001077578 6 1 0.000800248 0.000408721 0.002129783 7 1 -0.000832242 0.000333296 0.000310455 8 6 -0.005243474 0.000509481 0.003182959 9 1 0.002323004 0.002947152 -0.004399972 10 1 -0.002442254 0.002062244 0.001734861 11 6 -0.014531604 -0.040214662 -0.003065641 12 1 0.000422439 -0.001305153 -0.000474129 13 1 -0.000889327 -0.000260154 -0.000907995 14 6 0.008991204 0.033835727 0.002353810 15 1 0.002403938 -0.000793994 0.000431011 16 1 0.002453239 0.003703377 0.002070712 ------------------------------------------------------------------- Cartesian Forces: Max 0.040214662 RMS 0.008262467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039002516 RMS 0.004528148 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 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 --- -0.10104 -0.00660 0.00909 0.00959 0.01380 Eigenvalues --- 0.01666 0.01976 0.02084 0.02642 0.02836 Eigenvalues --- 0.03270 0.03389 0.03570 0.04297 0.04570 Eigenvalues --- 0.04640 0.04922 0.05136 0.05556 0.06792 Eigenvalues --- 0.06883 0.07503 0.08271 0.09428 0.10682 Eigenvalues --- 0.10730 0.11425 0.14441 0.38578 0.38669 Eigenvalues --- 0.38740 0.38792 0.39124 0.40216 0.40546 Eigenvalues --- 0.41244 0.41903 0.42304 0.46414 0.51720 Eigenvalues --- 0.58251 0.75230 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D6 D40 1 0.66403 0.50484 0.18895 0.16560 -0.15639 D42 R14 D14 D11 A19 1 0.14699 -0.14491 -0.13772 -0.13426 -0.11851 RFO step: Lambda0=4.837168391D-04 Lambda=-8.71862220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09525254 RMS(Int)= 0.00474157 Iteration 2 RMS(Cart)= 0.00550175 RMS(Int)= 0.00158066 Iteration 3 RMS(Cart)= 0.00001215 RMS(Int)= 0.00158061 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08108 0.00022 0.00000 0.00074 0.00074 2.08181 R2 2.64190 -0.00039 0.00000 -0.00281 -0.00163 2.64026 R3 2.62243 -0.00047 0.00000 -0.00399 -0.00375 2.61868 R4 2.07664 -0.00012 0.00000 0.00295 0.00295 2.07959 R5 2.63844 -0.00322 0.00000 -0.01450 -0.01358 2.62486 R6 2.07598 -0.00026 0.00000 0.00045 0.00045 2.07642 R7 2.08086 -0.00087 0.00000 -0.00010 -0.00010 2.08076 R8 4.12843 -0.00445 0.00000 -0.07766 -0.07761 4.05082 R9 2.08493 0.00056 0.00000 -0.00323 -0.00323 2.08170 R10 2.07503 0.00011 0.00000 0.00011 0.00011 2.07513 R11 3.79854 0.00285 0.00000 0.11338 0.11234 3.91088 R12 2.07539 0.00127 0.00000 0.00190 0.00190 2.07729 R13 2.08084 0.00018 0.00000 -0.00174 -0.00174 2.07909 R14 2.56789 0.03900 0.00000 0.02834 0.02745 2.59534 R15 2.07885 0.00199 0.00000 0.00009 0.00009 2.07894 R16 2.08466 0.00150 0.00000 -0.00431 -0.00431 2.08035 A1 2.06540 -0.00134 0.00000 0.00004 -0.00022 2.06518 A2 2.08646 -0.00185 0.00000 0.00192 0.00180 2.08826 A3 2.11166 0.00346 0.00000 0.00560 0.00510 2.11676 A4 2.09066 -0.00097 0.00000 -0.01105 -0.01144 2.07922 A5 2.07267 0.00172 0.00000 0.02211 0.02219 2.09486 A6 2.10323 -0.00070 0.00000 -0.00776 -0.00783 2.09540 A7 2.09241 -0.00044 0.00000 -0.00020 0.00053 2.09294 A8 2.12273 -0.00034 0.00000 -0.00407 -0.00450 2.11823 A9 1.74151 0.00474 0.00000 0.02378 0.02179 1.76330 A10 1.98797 0.00059 0.00000 0.00507 0.00502 1.99298 A11 1.83888 -0.00357 0.00000 -0.03431 -0.03267 1.80621 A12 1.50123 -0.00105 0.00000 0.00702 0.00691 1.50815 A13 2.08591 -0.00152 0.00000 0.01454 0.01512 2.10103 A14 2.12733 0.00051 0.00000 -0.01605 -0.01547 2.11187 A15 1.65820 0.00113 0.00000 0.03377 0.02967 1.68787 A16 1.98350 -0.00025 0.00000 0.01367 0.01269 1.99619 A17 1.60487 0.00268 0.00000 -0.02495 -0.02513 1.57974 A18 1.83629 -0.00100 0.00000 -0.03693 -0.03392 1.80237 A19 1.68686 0.00154 0.00000 -0.03767 -0.03612 1.65074 A20 1.47276 0.00269 0.00000 0.02932 0.03270 1.50546 A21 1.89527 -0.00600 0.00000 0.02949 0.02343 1.91869 A22 2.00241 -0.00066 0.00000 0.00917 0.00920 2.01161 A23 2.10291 0.00154 0.00000 -0.01472 -0.01357 2.08934 A24 2.10373 -0.00008 0.00000 -0.00193 -0.00281 2.10092 A25 1.80530 -0.00025 0.00000 0.05597 0.04887 1.85418 A26 1.55026 0.00165 0.00000 -0.01388 -0.00936 1.54090 A27 1.77335 -0.00109 0.00000 -0.06868 -0.06729 1.70606 A28 2.13723 0.00150 0.00000 -0.02059 -0.02048 2.11676 A29 2.03966 -0.00045 0.00000 0.02399 0.02622 2.06589 A30 2.00693 -0.00119 0.00000 0.00560 0.00395 2.01088 D1 -0.11489 0.00127 0.00000 0.04898 0.04926 -0.06563 D2 2.83284 0.00148 0.00000 0.06712 0.06614 2.89897 D3 -3.04375 0.00009 0.00000 0.00841 0.00968 -3.03407 D4 -0.09602 0.00030 0.00000 0.02655 0.02655 -0.06947 D5 0.01563 -0.00104 0.00000 -0.03340 -0.03356 -0.01793 D6 2.71244 -0.00141 0.00000 -0.03002 -0.02954 2.68289 D7 -1.97663 0.00022 0.00000 -0.00769 -0.00874 -1.98537 D8 2.94195 0.00023 0.00000 0.00744 0.00631 2.94826 D9 -0.64442 -0.00014 0.00000 0.01082 0.01032 -0.63410 D10 0.94970 0.00149 0.00000 0.03315 0.03112 0.98082 D11 0.53564 0.00309 0.00000 0.03384 0.03448 0.57012 D12 -3.06831 -0.00019 0.00000 0.06819 0.07015 -2.99816 D13 -1.12418 -0.00045 0.00000 0.04124 0.04402 -1.08015 D14 -2.80125 0.00327 0.00000 0.05177 0.05114 -2.75011 D15 -0.12202 -0.00001 0.00000 0.08612 0.08681 -0.03521 D16 1.82212 -0.00027 0.00000 0.05917 0.06069 1.88280 D17 -2.58772 0.00022 0.00000 -0.11083 -0.11054 -2.69825 D18 1.70031 0.00075 0.00000 -0.12461 -0.12372 1.57659 D19 -0.40049 0.00043 0.00000 -0.13475 -0.13506 -0.53555 D20 1.51608 -0.00001 0.00000 -0.10765 -0.10758 1.40850 D21 -0.47908 0.00051 0.00000 -0.12143 -0.12077 -0.59985 D22 -2.57988 0.00020 0.00000 -0.13157 -0.13211 -2.71199 D23 -0.46849 -0.00018 0.00000 -0.11328 -0.11316 -0.58164 D24 -2.46364 0.00034 0.00000 -0.12706 -0.12634 -2.58999 D25 1.71874 0.00003 0.00000 -0.13720 -0.13768 1.58106 D26 1.44521 -0.00437 0.00000 -0.17257 -0.17294 1.27228 D27 -2.68847 -0.00239 0.00000 -0.19032 -0.19028 -2.87875 D28 -0.67636 -0.00333 0.00000 -0.19271 -0.19146 -0.86782 D29 -0.64664 -0.00325 0.00000 -0.18724 -0.18740 -0.83405 D30 1.50286 -0.00128 0.00000 -0.20499 -0.20475 1.29811 D31 -2.76822 -0.00222 0.00000 -0.20737 -0.20592 -2.97414 D32 -2.65658 -0.00367 0.00000 -0.18757 -0.18847 -2.84505 D33 -0.50708 -0.00170 0.00000 -0.20533 -0.20581 -0.71289 D34 1.50503 -0.00264 0.00000 -0.20771 -0.20699 1.29805 D35 -0.59477 0.00253 0.00000 0.16701 0.16905 -0.42572 D36 -2.29282 0.00018 0.00000 0.15310 0.15534 -2.13748 D37 1.33665 0.00086 0.00000 0.13019 0.13084 1.46749 D38 1.32275 0.00092 0.00000 0.13194 0.13200 1.45475 D39 -0.37530 -0.00143 0.00000 0.11803 0.11829 -0.25701 D40 -3.02901 -0.00075 0.00000 0.09512 0.09378 -2.93523 D41 -2.24416 0.00298 0.00000 0.11367 0.11521 -2.12895 D42 2.34098 0.00063 0.00000 0.09976 0.10150 2.44248 D43 -0.31273 0.00130 0.00000 0.07685 0.07699 -0.23574 Item Value Threshold Converged? Maximum Force 0.039003 0.000450 NO RMS Force 0.004528 0.000300 NO Maximum Displacement 0.351190 0.001800 NO RMS Displacement 0.095146 0.001200 NO Predicted change in Energy=-7.057037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.401833 0.707271 0.126241 2 1 0 -5.450533 0.783899 0.454849 3 6 0 -3.644686 1.878813 0.046890 4 1 0 -4.129688 2.845056 0.252273 5 6 0 -3.812058 -0.540462 0.001263 6 1 0 -4.386011 -1.444903 0.246044 7 1 0 -2.974634 -0.711616 -0.692877 8 6 0 -2.263194 1.806443 -0.078070 9 1 0 -1.796410 0.973935 -0.628102 10 1 0 -1.640900 2.708464 -0.007636 11 6 0 -2.333291 -0.452135 1.550607 12 1 0 -1.666761 -1.187369 1.077811 13 1 0 -3.104695 -0.874640 2.211577 14 6 0 -1.908084 0.842908 1.718742 15 1 0 -0.846701 1.113518 1.616209 16 1 0 -2.501599 1.508679 2.364043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101647 0.000000 3 C 1.397168 2.150895 0.000000 4 H 2.158720 2.456428 1.100470 0.000000 5 C 1.385746 2.155057 2.425486 3.409637 0.000000 6 H 2.155564 2.478782 3.411204 4.297614 1.098797 7 H 2.172807 3.111898 2.776067 3.857119 1.101091 8 C 2.413234 3.389502 1.389018 2.161398 2.813047 9 H 2.725503 3.815954 2.165766 3.117746 2.598525 10 H 3.412543 4.293152 2.169436 2.506048 3.907624 11 C 2.766208 3.527841 3.068263 3.972931 2.143599 12 H 3.460602 4.311717 3.791630 4.796662 2.485908 13 H 2.921239 3.367461 3.543862 4.327311 2.344680 14 C 2.961966 3.761629 2.623733 3.330864 2.913513 15 H 3.876081 4.759482 3.298053 3.954307 3.759925 16 H 3.043173 3.586996 2.610142 2.982641 3.391018 6 7 8 9 10 6 H 0.000000 7 H 1.846961 0.000000 8 C 3.896492 2.687891 0.000000 9 H 3.649786 2.057544 1.101587 0.000000 10 H 4.985022 3.734347 1.098114 1.848716 0.000000 11 C 2.627000 2.347737 2.785440 2.658701 3.591227 12 H 2.855254 2.252157 3.264154 2.756480 4.044302 13 H 2.414599 2.911932 3.624750 3.632164 4.461641 14 C 3.680087 3.061042 2.069550 2.353151 2.555791 15 H 4.577071 3.631954 2.314558 2.440976 2.410700 16 H 4.093967 3.807654 2.471723 3.120284 2.793770 11 12 13 14 15 11 C 0.000000 12 H 1.099257 0.000000 13 H 1.100208 1.857654 0.000000 14 C 1.373393 2.142674 2.150520 0.000000 15 H 2.159982 2.501290 3.066883 1.100125 0.000000 16 H 2.129506 3.101615 2.463164 1.100874 1.858519 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 -1.323952 0.527543 -0.328420 2 1 0 -1.950767 0.919577 -1.145144 3 6 0 -1.162250 -0.856189 -0.222514 4 1 0 -1.711069 -1.514097 -0.913158 5 6 0 -0.562009 1.401211 0.430817 6 1 0 -0.573077 2.476461 0.204834 7 1 0 -0.276097 1.160781 1.466601 8 6 0 -0.167929 -1.379299 0.594220 9 1 0 0.126847 -0.856271 1.517823 10 1 0 0.062105 -2.453032 0.588352 11 6 0 1.420849 0.796122 -0.114306 12 1 0 1.880789 1.151933 0.818549 13 1 0 1.350477 1.544094 -0.918074 14 6 0 1.435953 -0.544414 -0.412540 15 1 0 2.094582 -1.241998 0.125847 16 1 0 1.152232 -0.857293 -1.429168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4201336 3.8913550 2.5023824 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.5911208787 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=879586. SCF Done: E(RAM1) = 0.114900764345 A.U. after 17 cycles Convg = 0.9477D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001512906 0.000200955 0.000149192 2 1 -0.000230807 -0.000233532 -0.000599149 3 6 0.000693886 -0.002748267 -0.001394467 4 1 0.000081871 -0.000092790 0.000074581 5 6 0.002576818 0.001812519 0.000512579 6 1 0.000300224 0.000297436 0.001104176 7 1 -0.000629520 0.000476449 -0.000532787 8 6 -0.002479992 -0.000868922 0.003038278 9 1 0.001070445 0.001116802 -0.001764525 10 1 -0.001348030 0.001057956 0.000622336 11 6 -0.008691380 -0.015829111 -0.001040138 12 1 0.000018614 -0.001084177 0.000370776 13 1 -0.000478633 0.000033288 -0.000209538 14 6 0.004933299 0.014768239 -0.000983667 15 1 0.001033431 -0.000629399 -0.000278313 16 1 0.001636868 0.001722553 0.000930667 ------------------------------------------------------------------- Cartesian Forces: Max 0.015829111 RMS 0.003624305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016376615 RMS 0.001933232 Search for a saddle point. Step number 22 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 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10068 0.00078 0.00815 0.01081 0.01234 Eigenvalues --- 0.01553 0.01937 0.02019 0.02543 0.02698 Eigenvalues --- 0.03280 0.03341 0.03569 0.04314 0.04586 Eigenvalues --- 0.04673 0.04842 0.05146 0.05618 0.06818 Eigenvalues --- 0.06923 0.07507 0.08337 0.09605 0.10756 Eigenvalues --- 0.10828 0.11613 0.14468 0.38663 0.38694 Eigenvalues --- 0.38741 0.38793 0.39729 0.40228 0.40571 Eigenvalues --- 0.41267 0.41911 0.42307 0.47041 0.53848 Eigenvalues --- 0.58465 0.75741 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D6 D40 1 0.66020 0.52018 0.19663 0.16682 -0.16524 D42 D14 R14 D11 A19 1 0.13865 -0.13536 -0.13325 -0.13310 -0.10932 RFO step: Lambda0=1.688249579D-04 Lambda=-2.84118148D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06980891 RMS(Int)= 0.00261987 Iteration 2 RMS(Cart)= 0.00319936 RMS(Int)= 0.00083830 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00083829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08181 0.00002 0.00000 0.00084 0.00084 2.08265 R2 2.64026 -0.00121 0.00000 -0.00061 -0.00001 2.64026 R3 2.61868 -0.00105 0.00000 -0.00024 -0.00025 2.61843 R4 2.07959 -0.00010 0.00000 0.00160 0.00160 2.08119 R5 2.62486 -0.00185 0.00000 -0.00676 -0.00613 2.61873 R6 2.07642 -0.00016 0.00000 0.00027 0.00027 2.07669 R7 2.08076 -0.00022 0.00000 -0.00188 -0.00188 2.07888 R8 4.05082 -0.00240 0.00000 -0.01398 -0.01412 4.03669 R9 2.08170 0.00049 0.00000 0.00019 0.00019 2.08189 R10 2.07513 0.00015 0.00000 0.00152 0.00152 2.07665 R11 3.91088 -0.00057 0.00000 0.03654 0.03622 3.94710 R12 2.07729 0.00058 0.00000 0.00056 0.00056 2.07786 R13 2.07909 0.00020 0.00000 -0.00147 -0.00147 2.07762 R14 2.59534 0.01638 0.00000 0.02315 0.02266 2.61799 R15 2.07894 0.00087 0.00000 0.00160 0.00160 2.08054 R16 2.08035 0.00070 0.00000 -0.00190 -0.00190 2.07845 A1 2.06518 -0.00036 0.00000 -0.00102 -0.00082 2.06436 A2 2.08826 -0.00093 0.00000 -0.00110 -0.00085 2.08741 A3 2.11676 0.00134 0.00000 0.00041 -0.00019 2.11657 A4 2.07922 -0.00040 0.00000 -0.00817 -0.00830 2.07092 A5 2.09486 0.00084 0.00000 0.01095 0.01096 2.10582 A6 2.09540 -0.00040 0.00000 -0.00320 -0.00317 2.09223 A7 2.09294 -0.00031 0.00000 -0.00908 -0.00923 2.08371 A8 2.11823 -0.00016 0.00000 0.00518 0.00512 2.12336 A9 1.76330 0.00148 0.00000 -0.01687 -0.01887 1.74443 A10 1.99298 0.00034 0.00000 0.01186 0.01206 2.00504 A11 1.80621 -0.00162 0.00000 -0.02720 -0.02647 1.77974 A12 1.50815 0.00042 0.00000 0.02943 0.02973 1.53788 A13 2.10103 -0.00067 0.00000 0.00694 0.00709 2.10812 A14 2.11187 0.00014 0.00000 -0.01450 -0.01438 2.09749 A15 1.68787 0.00040 0.00000 0.00492 0.00326 1.69113 A16 1.99619 0.00000 0.00000 0.00967 0.00960 2.00578 A17 1.57974 0.00139 0.00000 0.00182 0.00172 1.58146 A18 1.80237 -0.00052 0.00000 -0.01046 -0.00921 1.79316 A19 1.65074 0.00059 0.00000 -0.04130 -0.04021 1.61053 A20 1.50546 0.00129 0.00000 0.02237 0.02414 1.52961 A21 1.91869 -0.00253 0.00000 0.01728 0.01353 1.93222 A22 2.01161 -0.00042 0.00000 0.00004 0.00014 2.01175 A23 2.08934 0.00068 0.00000 -0.00235 -0.00173 2.08761 A24 2.10092 0.00003 0.00000 0.00299 0.00260 2.10352 A25 1.85418 -0.00054 0.00000 0.02439 0.02063 1.87481 A26 1.54090 0.00094 0.00000 0.00679 0.00901 1.54991 A27 1.70606 -0.00040 0.00000 -0.04360 -0.04254 1.66352 A28 2.11676 0.00048 0.00000 -0.01768 -0.01773 2.09903 A29 2.06589 0.00008 0.00000 0.02449 0.02527 2.09116 A30 2.01088 -0.00057 0.00000 -0.00326 -0.00358 2.00730 D1 -0.06563 0.00030 0.00000 0.02879 0.02892 -0.03671 D2 2.89897 0.00048 0.00000 0.02576 0.02534 2.92432 D3 -3.03407 0.00004 0.00000 0.04017 0.04085 -2.99322 D4 -0.06947 0.00022 0.00000 0.03714 0.03727 -0.03219 D5 -0.01793 -0.00043 0.00000 -0.01387 -0.01395 -0.03187 D6 2.68289 -0.00071 0.00000 0.01005 0.01045 2.69334 D7 -1.98537 0.00067 0.00000 0.03584 0.03528 -1.95009 D8 2.94826 -0.00011 0.00000 -0.02539 -0.02602 2.92223 D9 -0.63410 -0.00039 0.00000 -0.00147 -0.00163 -0.63573 D10 0.98082 0.00099 0.00000 0.02432 0.02320 1.00402 D11 0.57012 0.00095 0.00000 -0.00789 -0.00755 0.56256 D12 -2.99816 -0.00049 0.00000 0.00022 0.00106 -2.99710 D13 -1.08015 -0.00080 0.00000 -0.01411 -0.01273 -1.09288 D14 -2.75011 0.00114 0.00000 -0.01143 -0.01168 -2.76179 D15 -0.03521 -0.00030 0.00000 -0.00332 -0.00306 -0.03827 D16 1.88280 -0.00061 0.00000 -0.01765 -0.01685 1.86595 D17 -2.69825 -0.00043 0.00000 -0.11288 -0.11249 -2.81074 D18 1.57659 -0.00006 0.00000 -0.11565 -0.11486 1.46173 D19 -0.53555 -0.00024 0.00000 -0.12989 -0.12957 -0.66512 D20 1.40850 -0.00006 0.00000 -0.08469 -0.08499 1.32350 D21 -0.59985 0.00030 0.00000 -0.08746 -0.08736 -0.68721 D22 -2.71199 0.00013 0.00000 -0.10170 -0.10208 -2.81406 D23 -0.58164 -0.00044 0.00000 -0.10276 -0.10277 -0.68441 D24 -2.58999 -0.00008 0.00000 -0.10553 -0.10514 -2.69512 D25 1.58106 -0.00025 0.00000 -0.11977 -0.11985 1.46121 D26 1.27228 -0.00182 0.00000 -0.11531 -0.11548 1.15679 D27 -2.87875 -0.00109 0.00000 -0.12810 -0.12790 -3.00665 D28 -0.86782 -0.00155 0.00000 -0.13181 -0.13156 -0.99937 D29 -0.83405 -0.00137 0.00000 -0.12297 -0.12316 -0.95721 D30 1.29811 -0.00064 0.00000 -0.13576 -0.13558 1.16253 D31 -2.97414 -0.00110 0.00000 -0.13948 -0.13924 -3.11338 D32 -2.84505 -0.00168 0.00000 -0.13220 -0.13241 -2.97746 D33 -0.71289 -0.00095 0.00000 -0.14498 -0.14483 -0.85771 D34 1.29805 -0.00141 0.00000 -0.14870 -0.14849 1.14956 D35 -0.42572 0.00130 0.00000 0.14048 0.14134 -0.28438 D36 -2.13748 0.00032 0.00000 0.12289 0.12390 -2.01358 D37 1.46749 0.00048 0.00000 0.11476 0.11485 1.58234 D38 1.45475 0.00064 0.00000 0.09858 0.09851 1.55326 D39 -0.25701 -0.00034 0.00000 0.08098 0.08108 -0.17593 D40 -2.93523 -0.00018 0.00000 0.07286 0.07203 -2.86320 D41 -2.12895 0.00130 0.00000 0.10034 0.10114 -2.02781 D42 2.44248 0.00032 0.00000 0.08274 0.08370 2.52618 D43 -0.23574 0.00048 0.00000 0.07462 0.07465 -0.16109 Item Value Threshold Converged? Maximum Force 0.016377 0.000450 NO RMS Force 0.001933 0.000300 NO Maximum Displacement 0.258123 0.001800 NO RMS Displacement 0.069624 0.001200 NO Predicted change in Energy=-1.869516D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.395239 0.682284 0.104662 2 1 0 -5.449109 0.733684 0.422976 3 6 0 -3.658177 1.868435 0.061601 4 1 0 -4.164096 2.813983 0.312372 5 6 0 -3.779979 -0.552061 -0.028657 6 1 0 -4.342769 -1.464170 0.214224 7 1 0 -2.926380 -0.701559 -0.706320 8 6 0 -2.279825 1.839097 -0.078583 9 1 0 -1.788732 1.040358 -0.656997 10 1 0 -1.694315 2.763335 0.024263 11 6 0 -2.387594 -0.446885 1.587893 12 1 0 -1.766918 -1.249011 1.163186 13 1 0 -3.199472 -0.782006 2.249170 14 6 0 -1.867838 0.832013 1.704331 15 1 0 -0.795630 1.013056 1.531892 16 1 0 -2.365006 1.567310 2.353848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102093 0.000000 3 C 1.397164 2.150742 0.000000 4 H 2.154231 2.447680 1.101318 0.000000 5 C 1.385615 2.154788 2.425239 3.405011 0.000000 6 H 2.149889 2.469439 3.405615 4.283007 1.098939 7 H 2.174916 3.114386 2.780305 3.863769 1.100095 8 C 2.418009 3.393798 1.385773 2.157250 2.823224 9 H 2.739018 3.828675 2.167238 3.118939 2.625962 10 H 3.410605 4.286833 2.158471 2.487044 3.917225 11 C 2.739641 3.481903 3.050353 3.926343 2.136125 12 H 3.429059 4.247060 3.809044 4.793565 2.441033 13 H 2.858832 3.270041 3.467089 4.196764 2.361855 14 C 2.994847 3.804870 2.641598 3.337447 2.928342 15 H 3.886332 4.791932 3.329805 4.009630 3.713656 16 H 3.156573 3.732947 2.649031 2.993083 3.488583 6 7 8 9 10 6 H 0.000000 7 H 1.853412 0.000000 8 C 3.905515 2.695741 0.000000 9 H 3.681683 2.081093 1.101689 0.000000 10 H 4.992214 3.749297 1.098916 1.855177 0.000000 11 C 2.597026 2.370351 2.830983 2.758633 3.637456 12 H 2.753512 2.266960 3.367711 2.924851 4.171492 13 H 2.431765 2.969171 3.624137 3.709044 4.448051 14 C 3.690279 3.046899 2.088715 2.371821 2.565685 15 H 4.522731 3.534062 2.340685 2.403796 2.478721 16 H 4.204689 3.850655 2.449050 3.110460 2.703196 11 12 13 14 15 11 C 0.000000 12 H 1.099556 0.000000 13 H 1.099427 1.857328 0.000000 14 C 1.385382 2.152600 2.162212 0.000000 15 H 2.160766 2.489235 3.084671 1.100973 0.000000 16 H 2.155035 3.115614 2.495312 1.099868 1.856273 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 1.330643 -0.513230 -0.321206 2 1 0 1.957810 -0.913101 -1.134456 3 6 0 1.137582 0.868830 -0.252617 4 1 0 1.645571 1.510267 -0.989778 5 6 0 0.588096 -1.382889 0.461256 6 1 0 0.610673 -2.459338 0.241226 7 1 0 0.295056 -1.126852 1.490226 8 6 0 0.166454 1.406267 0.577105 9 1 0 -0.096263 0.916762 1.528464 10 1 0 -0.072355 2.477712 0.526194 11 6 0 -1.383980 -0.845118 -0.159025 12 1 0 -1.835921 -1.296840 0.735804 13 1 0 -1.252051 -1.525535 -1.012470 14 6 0 -1.479120 0.522628 -0.357775 15 1 0 -2.138916 1.131398 0.279572 16 1 0 -1.271652 0.946599 -1.351211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3744815 3.8914453 2.4855720 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.3845063230 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=879586. SCF Done: E(RAM1) = 0.113022315360 A.U. after 16 cycles Convg = 0.2827D-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 0.002097147 -0.000149537 0.000555091 2 1 0.000062280 -0.000244175 -0.000546929 3 6 -0.001321793 -0.001943438 -0.001714230 4 1 0.000143819 0.000034177 -0.000501995 5 6 0.000523499 0.002728681 0.002622400 6 1 0.000420099 -0.000389363 -0.000419808 7 1 -0.000270877 0.000442425 -0.000137423 8 6 -0.001186272 -0.000598236 0.002976928 9 1 0.000520523 0.001209277 -0.000595544 10 1 -0.000284714 -0.000137058 0.000447422 11 6 -0.003012084 -0.001026783 -0.000628692 12 1 0.000405798 -0.000388626 0.000924772 13 1 -0.000144387 0.000767208 0.000162353 14 6 0.001466152 0.000584487 -0.003573991 15 1 0.000105811 -0.000554327 -0.000241241 16 1 0.000474998 -0.000334713 0.000670887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003573991 RMS 0.001216124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002124740 RMS 0.000590493 Search for a saddle point. Step number 23 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 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.10065 -0.00053 0.00796 0.01036 0.01295 Eigenvalues --- 0.01611 0.01953 0.02035 0.02546 0.02706 Eigenvalues --- 0.03309 0.03346 0.03566 0.04314 0.04603 Eigenvalues --- 0.04687 0.04816 0.05131 0.05660 0.06827 Eigenvalues --- 0.06923 0.07502 0.08331 0.09793 0.10765 Eigenvalues --- 0.10804 0.11711 0.14480 0.38663 0.38695 Eigenvalues --- 0.38741 0.38794 0.39742 0.40230 0.40578 Eigenvalues --- 0.41260 0.41917 0.42308 0.47057 0.53845 Eigenvalues --- 0.58694 0.76033 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D40 D6 1 0.65721 0.53163 0.18600 -0.17963 0.14919 R14 D42 D14 D11 A19 1 -0.13510 0.13170 -0.12622 -0.12448 -0.10391 RFO step: Lambda0=6.291929493D-05 Lambda=-2.47393320D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09713352 RMS(Int)= 0.01281590 Iteration 2 RMS(Cart)= 0.01246293 RMS(Int)= 0.00153668 Iteration 3 RMS(Cart)= 0.00016901 RMS(Int)= 0.00152687 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00152687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08265 -0.00023 0.00000 -0.00268 -0.00268 2.07997 R2 2.64026 -0.00209 0.00000 -0.00042 0.00058 2.64083 R3 2.61843 -0.00212 0.00000 -0.01879 -0.01754 2.60089 R4 2.08119 -0.00015 0.00000 -0.00018 -0.00018 2.08101 R5 2.61873 -0.00046 0.00000 -0.01284 -0.01307 2.60566 R6 2.07669 0.00002 0.00000 -0.00227 -0.00227 2.07442 R7 2.07888 -0.00019 0.00000 0.00572 0.00572 2.08460 R8 4.03669 -0.00173 0.00000 -0.02425 -0.02440 4.01229 R9 2.08189 -0.00033 0.00000 -0.00286 -0.00286 2.07903 R10 2.07665 -0.00023 0.00000 -0.00086 -0.00086 2.07579 R11 3.94710 -0.00117 0.00000 0.04786 0.04737 3.99447 R12 2.07786 0.00016 0.00000 -0.00007 -0.00007 2.07779 R13 2.07762 -0.00003 0.00000 0.00392 0.00392 2.08154 R14 2.61799 0.00024 0.00000 -0.03771 -0.03877 2.57923 R15 2.08054 0.00005 0.00000 -0.00111 -0.00111 2.07942 R16 2.07845 -0.00004 0.00000 0.00013 0.00013 2.07858 A1 2.06436 0.00010 0.00000 0.01660 0.01591 2.08027 A2 2.08741 -0.00044 0.00000 0.01517 0.01457 2.10198 A3 2.11657 0.00036 0.00000 -0.02149 -0.02204 2.09453 A4 2.07092 0.00022 0.00000 0.00431 0.00499 2.07591 A5 2.10582 -0.00034 0.00000 -0.00180 -0.00351 2.10231 A6 2.09223 0.00007 0.00000 -0.00108 -0.00021 2.09203 A7 2.08371 -0.00007 0.00000 0.05696 0.05682 2.14052 A8 2.12336 -0.00017 0.00000 -0.02656 -0.02666 2.09669 A9 1.74443 0.00142 0.00000 0.00348 0.00013 1.74456 A10 2.00504 0.00000 0.00000 -0.02222 -0.02209 1.98295 A11 1.77974 -0.00044 0.00000 0.01608 0.01700 1.79674 A12 1.53788 -0.00047 0.00000 -0.04903 -0.04938 1.48850 A13 2.10812 -0.00017 0.00000 0.02577 0.02587 2.13399 A14 2.09749 0.00011 0.00000 0.01038 0.01186 2.10935 A15 1.69113 0.00101 0.00000 0.05612 0.05308 1.74422 A16 2.00578 -0.00019 0.00000 -0.02227 -0.02446 1.98133 A17 1.58146 -0.00026 0.00000 -0.05182 -0.05227 1.52919 A18 1.79316 -0.00019 0.00000 -0.04258 -0.04103 1.75213 A19 1.61053 0.00057 0.00000 -0.02294 -0.01944 1.59109 A20 1.52961 0.00078 0.00000 0.03504 0.03740 1.56701 A21 1.93222 -0.00103 0.00000 -0.00004 -0.00668 1.92553 A22 2.01175 0.00014 0.00000 0.00887 0.00878 2.02053 A23 2.08761 -0.00008 0.00000 0.02212 0.02240 2.11002 A24 2.10352 -0.00016 0.00000 -0.03560 -0.03508 2.06844 A25 1.87481 0.00046 0.00000 0.02913 0.02205 1.89686 A26 1.54991 0.00020 0.00000 0.02157 0.02384 1.57375 A27 1.66352 -0.00010 0.00000 -0.03918 -0.03560 1.62792 A28 2.09903 0.00025 0.00000 -0.00627 -0.00585 2.09318 A29 2.09116 -0.00067 0.00000 -0.00779 -0.00741 2.08375 A30 2.00730 0.00019 0.00000 0.00926 0.00909 2.01640 D1 -0.03671 0.00037 0.00000 0.02343 0.02349 -0.01322 D2 2.92432 0.00009 0.00000 0.03236 0.03166 2.95598 D3 -2.99322 0.00032 0.00000 -0.04173 -0.04076 -3.03398 D4 -0.03219 0.00004 0.00000 -0.03280 -0.03259 -0.06478 D5 -0.03187 0.00019 0.00000 0.04639 0.04643 0.01456 D6 2.69334 -0.00048 0.00000 0.06454 0.06486 2.75820 D7 -1.95009 -0.00018 0.00000 0.00235 0.00129 -1.94880 D8 2.92223 0.00031 0.00000 0.11248 0.11157 3.03380 D9 -0.63573 -0.00036 0.00000 0.13063 0.12999 -0.50574 D10 1.00402 -0.00007 0.00000 0.06844 0.06642 1.07044 D11 0.56256 0.00112 0.00000 0.03872 0.03916 0.60172 D12 -2.99710 0.00037 0.00000 0.07203 0.07296 -2.92414 D13 -1.09288 0.00084 0.00000 0.06113 0.06310 -1.02978 D14 -2.76179 0.00084 0.00000 0.04831 0.04793 -2.71385 D15 -0.03827 0.00010 0.00000 0.08162 0.08174 0.04347 D16 1.86595 0.00057 0.00000 0.07072 0.07188 1.93783 D17 -2.81074 -0.00006 0.00000 -0.19432 -0.19492 -3.00566 D18 1.46173 -0.00021 0.00000 -0.20468 -0.20475 1.25698 D19 -0.66512 -0.00017 0.00000 -0.18073 -0.18115 -0.84627 D20 1.32350 -0.00035 0.00000 -0.26269 -0.26313 1.06037 D21 -0.68721 -0.00050 0.00000 -0.27305 -0.27296 -0.96017 D22 -2.81406 -0.00047 0.00000 -0.24911 -0.24936 -3.06343 D23 -0.68441 -0.00022 0.00000 -0.23023 -0.23041 -0.91482 D24 -2.69512 -0.00037 0.00000 -0.24058 -0.24024 -2.93537 D25 1.46121 -0.00033 0.00000 -0.21664 -0.21664 1.24457 D26 1.15679 -0.00104 0.00000 -0.16288 -0.16435 0.99245 D27 -3.00665 -0.00062 0.00000 -0.15699 -0.15740 3.11914 D28 -0.99937 -0.00042 0.00000 -0.14648 -0.14731 -1.14668 D29 -0.95721 -0.00092 0.00000 -0.18607 -0.18588 -1.14309 D30 1.16253 -0.00050 0.00000 -0.18019 -0.17893 0.98360 D31 -3.11338 -0.00030 0.00000 -0.16967 -0.16884 3.00097 D32 -2.97746 -0.00063 0.00000 -0.14465 -0.14627 -3.12373 D33 -0.85771 -0.00021 0.00000 -0.13877 -0.13933 -0.99704 D34 1.14956 -0.00001 0.00000 -0.12826 -0.12924 1.02032 D35 -0.28438 0.00071 0.00000 0.19196 0.19083 -0.09355 D36 -2.01358 0.00006 0.00000 0.14936 0.14963 -1.86395 D37 1.58234 0.00058 0.00000 0.15901 0.15753 1.73987 D38 1.55326 0.00069 0.00000 0.17482 0.17341 1.72667 D39 -0.17593 0.00004 0.00000 0.13223 0.13221 -0.04372 D40 -2.86320 0.00056 0.00000 0.14188 0.14011 -2.72309 D41 -2.02781 0.00048 0.00000 0.16521 0.16555 -1.86226 D42 2.52618 -0.00017 0.00000 0.12261 0.12435 2.65053 D43 -0.16109 0.00035 0.00000 0.13226 0.13224 -0.02884 Item Value Threshold Converged? Maximum Force 0.002125 0.000450 NO RMS Force 0.000590 0.000300 NO Maximum Displacement 0.356213 0.001800 NO RMS Displacement 0.102625 0.001200 NO Predicted change in Energy=-2.445989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.412224 0.660960 0.115448 2 1 0 -5.477031 0.675063 0.393783 3 6 0 -3.706404 1.865779 0.059348 4 1 0 -4.236375 2.804776 0.283206 5 6 0 -3.746652 -0.534339 -0.034788 6 1 0 -4.238154 -1.506683 0.099363 7 1 0 -2.827810 -0.583859 -0.643189 8 6 0 -2.333597 1.866137 -0.069699 9 1 0 -1.798495 1.103909 -0.655410 10 1 0 -1.753138 2.785293 0.087900 11 6 0 -2.430521 -0.433180 1.628222 12 1 0 -1.898355 -1.334056 1.290336 13 1 0 -3.281092 -0.605602 2.306536 14 6 0 -1.804002 0.778869 1.663927 15 1 0 -0.740721 0.855543 1.391165 16 1 0 -2.176506 1.559253 2.343714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100674 0.000000 3 C 1.397468 2.159808 0.000000 4 H 2.157547 2.467211 1.101225 0.000000 5 C 1.376334 2.154190 2.402300 3.389783 0.000000 6 H 2.174681 2.526166 3.414361 4.315377 1.097736 7 H 2.153015 3.111040 2.695591 3.784853 1.103121 8 C 2.409859 3.393324 1.378859 2.150848 2.785718 9 H 2.760798 3.849200 2.175188 3.117244 2.619989 10 H 3.403570 4.291155 2.159067 2.490982 3.874159 11 C 2.722641 3.468899 3.061773 3.943924 2.123214 12 H 3.417600 4.200868 3.875993 4.859072 2.410748 13 H 2.772094 3.181332 3.367265 4.078861 2.388226 14 C 3.035542 3.887825 2.715728 3.453567 2.895520 15 H 3.891690 4.843549 3.404348 4.152912 3.605653 16 H 3.281849 3.934143 2.766383 3.168608 3.536347 6 7 8 9 10 6 H 0.000000 7 H 1.841754 0.000000 8 C 3.877091 2.564297 0.000000 9 H 3.651960 1.976917 1.100174 0.000000 10 H 4.959486 3.611177 1.098462 1.838919 0.000000 11 C 2.599492 2.310812 2.859928 2.824372 3.631805 12 H 2.631137 2.272709 3.504336 3.120830 4.293714 13 H 2.568955 2.984429 3.557209 3.727419 4.330723 14 C 3.687372 2.868449 2.113784 2.342009 2.551898 15 H 4.413718 3.250603 2.385934 2.317120 2.539178 16 H 4.322900 3.733459 2.437912 3.056955 2.602136 11 12 13 14 15 11 C 0.000000 12 H 1.099521 0.000000 13 H 1.101504 1.864208 0.000000 14 C 1.364868 2.147773 2.124030 0.000000 15 H 2.138323 2.478836 3.070234 1.100383 0.000000 16 H 2.132191 3.091636 2.430656 1.099940 1.861191 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 -1.276248 0.655073 -0.312696 2 1 0 -1.889035 1.153141 -1.079445 3 6 0 -1.244588 -0.741277 -0.266646 4 1 0 -1.844785 -1.312134 -0.992307 5 6 0 -0.440195 1.389614 0.497095 6 1 0 -0.357419 2.481988 0.427152 7 1 0 -0.112352 0.982922 1.468690 8 6 0 -0.327382 -1.393626 0.529861 9 1 0 0.000040 -0.990553 1.499763 10 1 0 -0.155985 -2.473404 0.423459 11 6 0 1.443953 0.722959 -0.219560 12 1 0 1.965119 1.256160 0.588542 13 1 0 1.288402 1.294778 -1.148074 14 6 0 1.469144 -0.639850 -0.290139 15 1 0 2.050477 -1.217017 0.444553 16 1 0 1.307438 -1.133234 -1.259825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4638817 3.8367576 2.4740436 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.5169962471 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=879586. SCF Done: E(RAM1) = 0.113233721376 A.U. after 17 cycles Convg = 0.2829D-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 -0.004676109 -0.002839447 -0.004106603 2 1 0.000090848 0.000217464 0.000651698 3 6 0.001460105 0.004134712 0.002205601 4 1 -0.000069486 -0.000162806 0.000956399 5 6 0.002729841 -0.004960214 -0.004237883 6 1 -0.001889838 0.001727012 0.002461213 7 1 -0.001371314 -0.001888850 -0.002364431 8 6 0.003982410 0.004406317 -0.000648258 9 1 -0.000529844 -0.000270593 -0.001433894 10 1 -0.001430019 0.001925991 -0.000677383 11 6 -0.008833748 -0.015596445 0.007705022 12 1 -0.000477064 -0.000397716 -0.000531688 13 1 -0.000800839 -0.002705931 -0.001117297 14 6 0.010903220 0.012616686 0.003307306 15 1 0.000390602 0.001728260 -0.000886302 16 1 0.000521233 0.002065559 -0.001283500 ------------------------------------------------------------------- Cartesian Forces: Max 0.015596445 RMS 0.004281592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022113139 RMS 0.002893935 Search for a saddle point. Step number 24 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 17 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.09966 0.00152 0.00564 0.01014 0.01450 Eigenvalues --- 0.01632 0.01926 0.02183 0.02696 0.02720 Eigenvalues --- 0.03328 0.03469 0.03562 0.04341 0.04608 Eigenvalues --- 0.04688 0.05116 0.05159 0.05748 0.06838 Eigenvalues --- 0.06944 0.07540 0.08324 0.09970 0.10795 Eigenvalues --- 0.10919 0.11810 0.14476 0.38668 0.38706 Eigenvalues --- 0.38743 0.38795 0.39983 0.40295 0.40594 Eigenvalues --- 0.41291 0.41923 0.42311 0.47482 0.54614 Eigenvalues --- 0.59076 0.76990 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D40 D6 1 -0.65367 -0.53260 -0.18976 0.18158 -0.15574 D14 D42 R14 D11 R5 1 0.13549 -0.13381 0.13105 0.12826 0.10639 RFO step: Lambda0=6.331787162D-05 Lambda=-3.26664122D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03906679 RMS(Int)= 0.00088442 Iteration 2 RMS(Cart)= 0.00095301 RMS(Int)= 0.00033656 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00033656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07997 0.00008 0.00000 0.00177 0.00177 2.08174 R2 2.64083 0.00821 0.00000 0.00144 0.00169 2.64253 R3 2.60089 0.00429 0.00000 0.01102 0.01099 2.61188 R4 2.08101 0.00009 0.00000 0.00056 0.00056 2.08157 R5 2.60566 0.00262 0.00000 0.00750 0.00780 2.61346 R6 2.07442 -0.00038 0.00000 0.00169 0.00169 2.07611 R7 2.08460 0.00025 0.00000 -0.00333 -0.00333 2.08127 R8 4.01229 0.00443 0.00000 0.00089 0.00113 4.01342 R9 2.07903 0.00069 0.00000 0.00238 0.00238 2.08141 R10 2.07579 0.00076 0.00000 0.00140 0.00140 2.07720 R11 3.99447 0.00356 0.00000 -0.00480 -0.00522 3.98926 R12 2.07779 0.00026 0.00000 -0.00022 -0.00022 2.07757 R13 2.08154 0.00035 0.00000 -0.00270 -0.00270 2.07884 R14 2.57923 0.02211 0.00000 0.04251 0.04227 2.62149 R15 2.07942 0.00072 0.00000 -0.00149 -0.00149 2.07793 R16 2.07858 0.00050 0.00000 0.00030 0.00030 2.07888 A1 2.08027 -0.00184 0.00000 -0.01467 -0.01500 2.06527 A2 2.10198 -0.00135 0.00000 -0.01472 -0.01516 2.08682 A3 2.09453 0.00309 0.00000 0.02309 0.02239 2.11692 A4 2.07591 -0.00117 0.00000 -0.00902 -0.00913 2.06678 A5 2.10231 0.00209 0.00000 0.01240 0.01253 2.11483 A6 2.09203 -0.00084 0.00000 -0.00461 -0.00464 2.08739 A7 2.14052 -0.00051 0.00000 -0.03841 -0.03876 2.10176 A8 2.09669 0.00021 0.00000 0.01645 0.01637 2.11307 A9 1.74456 -0.00241 0.00000 -0.02212 -0.02267 1.72188 A10 1.98295 0.00016 0.00000 0.01531 0.01535 1.99830 A11 1.79674 0.00010 0.00000 -0.01260 -0.01409 1.78265 A12 1.48850 0.00315 0.00000 0.06565 0.06573 1.55424 A13 2.13399 -0.00142 0.00000 -0.02175 -0.02170 2.11229 A14 2.10935 0.00045 0.00000 -0.01020 -0.01020 2.09916 A15 1.74422 -0.00261 0.00000 -0.01952 -0.01985 1.72436 A16 1.98133 0.00059 0.00000 0.01858 0.01763 1.99896 A17 1.52919 0.00241 0.00000 0.03525 0.03514 1.56433 A18 1.75213 0.00146 0.00000 0.02487 0.02508 1.77721 A19 1.59109 -0.00015 0.00000 -0.00947 -0.00968 1.58140 A20 1.56701 0.00018 0.00000 0.00910 0.00945 1.57645 A21 1.92553 -0.00166 0.00000 -0.00679 -0.00713 1.91840 A22 2.02053 -0.00120 0.00000 -0.01038 -0.01037 2.01016 A23 2.11002 0.00115 0.00000 -0.00630 -0.00611 2.10391 A24 2.06844 0.00068 0.00000 0.01925 0.01904 2.08748 A25 1.89686 0.00135 0.00000 0.02348 0.02241 1.91927 A26 1.57375 -0.00079 0.00000 0.00667 0.00690 1.58066 A27 1.62792 -0.00220 0.00000 -0.04878 -0.04857 1.57934 A28 2.09318 0.00182 0.00000 0.01317 0.01290 2.10608 A29 2.08375 -0.00025 0.00000 -0.00162 -0.00130 2.08245 A30 2.01640 -0.00097 0.00000 -0.00433 -0.00450 2.01190 D1 -0.01322 -0.00042 0.00000 -0.00802 -0.00777 -0.02099 D2 2.95598 0.00007 0.00000 -0.01665 -0.01634 2.93964 D3 -3.03398 0.00062 0.00000 0.05218 0.05234 -2.98164 D4 -0.06478 0.00112 0.00000 0.04355 0.04378 -0.02100 D5 0.01456 -0.00031 0.00000 -0.00332 -0.00276 0.01180 D6 2.75820 -0.00068 0.00000 -0.01975 -0.01977 2.73843 D7 -1.94880 0.00164 0.00000 0.04713 0.04708 -1.90172 D8 3.03380 -0.00139 0.00000 -0.06423 -0.06355 2.97025 D9 -0.50574 -0.00177 0.00000 -0.08066 -0.08057 -0.58631 D10 1.07044 0.00056 0.00000 -0.01378 -0.01371 1.05673 D11 0.60172 -0.00026 0.00000 0.00983 0.00976 0.61149 D12 -2.92414 -0.00133 0.00000 -0.02847 -0.02836 -2.95250 D13 -1.02978 -0.00117 0.00000 -0.01533 -0.01510 -1.04488 D14 -2.71385 0.00021 0.00000 0.00070 0.00069 -2.71317 D15 0.04347 -0.00086 0.00000 -0.03759 -0.03744 0.00603 D16 1.93783 -0.00070 0.00000 -0.02445 -0.02418 1.91365 D17 -3.00566 -0.00030 0.00000 -0.02817 -0.02778 -3.03343 D18 1.25698 0.00090 0.00000 -0.01793 -0.01749 1.23949 D19 -0.84627 0.00044 0.00000 -0.04130 -0.04067 -0.88694 D20 1.06037 0.00123 0.00000 0.02829 0.02822 1.08860 D21 -0.96017 0.00243 0.00000 0.03854 0.03851 -0.92167 D22 -3.06343 0.00198 0.00000 0.01516 0.01533 -3.04810 D23 -0.91482 0.00039 0.00000 -0.00141 -0.00146 -0.91628 D24 -2.93537 0.00159 0.00000 0.00883 0.00882 -2.92654 D25 1.24457 0.00114 0.00000 -0.01454 -0.01435 1.23021 D26 0.99245 -0.00227 0.00000 -0.05949 -0.05960 0.93285 D27 3.11914 -0.00034 0.00000 -0.03763 -0.03754 3.08160 D28 -1.14668 -0.00143 0.00000 -0.04303 -0.04287 -1.18955 D29 -1.14309 -0.00110 0.00000 -0.04254 -0.04238 -1.18547 D30 0.98360 0.00083 0.00000 -0.02068 -0.02031 0.96329 D31 3.00097 -0.00026 0.00000 -0.02608 -0.02564 2.97532 D32 -3.12373 -0.00219 0.00000 -0.06870 -0.06913 3.09032 D33 -0.99704 -0.00026 0.00000 -0.04683 -0.04707 -1.04411 D34 1.02032 -0.00135 0.00000 -0.05224 -0.05240 0.96792 D35 -0.09355 0.00139 0.00000 0.06435 0.06487 -0.02868 D36 -1.86395 0.00064 0.00000 0.03459 0.03481 -1.82914 D37 1.73987 -0.00058 0.00000 0.01828 0.01836 1.75823 D38 1.72667 0.00062 0.00000 0.04401 0.04434 1.77102 D39 -0.04372 -0.00013 0.00000 0.01425 0.01428 -0.02944 D40 -2.72309 -0.00135 0.00000 -0.00207 -0.00217 -2.72526 D41 -1.86226 0.00188 0.00000 0.04799 0.04837 -1.81389 D42 2.65053 0.00113 0.00000 0.01823 0.01831 2.66884 D43 -0.02884 -0.00009 0.00000 0.00191 0.00186 -0.02698 Item Value Threshold Converged? Maximum Force 0.022113 0.000450 NO RMS Force 0.002894 0.000300 NO Maximum Displacement 0.118828 0.001800 NO RMS Displacement 0.038984 0.001200 NO Predicted change in Energy=-1.720472D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.387126 0.646849 0.091344 2 1 0 -5.446338 0.654175 0.393932 3 6 0 -3.693146 1.860750 0.075243 4 1 0 -4.237373 2.779342 0.346087 5 6 0 -3.727523 -0.559101 -0.053380 6 1 0 -4.255847 -1.506528 0.120512 7 1 0 -2.833640 -0.645102 -0.691011 8 6 0 -2.317426 1.897043 -0.061601 9 1 0 -1.790119 1.163971 -0.692245 10 1 0 -1.768617 2.834895 0.104205 11 6 0 -2.459963 -0.436135 1.646251 12 1 0 -1.941638 -1.356325 1.340839 13 1 0 -3.324807 -0.584430 2.309742 14 6 0 -1.792963 0.780214 1.651307 15 1 0 -0.729750 0.838016 1.376820 16 1 0 -2.154803 1.590229 2.301817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101610 0.000000 3 C 1.398365 2.151992 0.000000 4 H 2.152870 2.445449 1.101522 0.000000 5 C 1.382149 2.150919 2.423511 3.400695 0.000000 6 H 2.157572 2.482069 3.414271 4.291843 1.098628 7 H 2.166687 3.113103 2.757751 3.843547 1.101360 8 C 2.422815 3.397399 1.382985 2.151943 2.832151 9 H 2.761498 3.848066 2.167037 3.110725 2.670329 10 H 3.412375 4.285454 2.157223 2.481199 3.921907 11 C 2.702692 3.416945 3.043763 3.897295 2.123811 12 H 3.399169 4.149900 3.875447 4.833598 2.401832 13 H 2.750610 3.115343 3.332802 4.000460 2.397325 14 C 3.030008 3.865750 2.694853 3.416907 2.905554 15 H 3.881416 4.821417 3.394378 4.139392 3.603338 16 H 3.280156 3.917962 2.719800 3.094506 3.555281 6 7 8 9 10 6 H 0.000000 7 H 1.850215 0.000000 8 C 3.921089 2.669295 0.000000 9 H 3.724507 2.088464 1.101435 0.000000 10 H 5.003452 3.725188 1.099204 1.851157 0.000000 11 C 2.588208 2.376152 2.894961 2.911631 3.681780 12 H 2.620558 2.330220 3.562647 3.241647 4.373274 13 H 2.551437 3.041290 3.577121 3.797907 4.356364 14 C 3.693009 2.932744 2.111024 2.374766 2.572126 15 H 4.416849 3.301805 2.389834 2.347692 2.585791 16 H 4.331557 3.796649 2.388792 3.046161 2.554962 11 12 13 14 15 11 C 0.000000 12 H 1.099403 0.000000 13 H 1.100076 1.856812 0.000000 14 C 1.387235 2.164091 2.154608 0.000000 15 H 2.165570 2.507010 3.102905 1.099594 0.000000 16 H 2.151521 3.106621 2.469436 1.100098 1.858015 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 -1.248959 0.690701 -0.297414 2 1 0 -1.818583 1.205106 -1.087643 3 6 0 -1.245626 -0.707604 -0.284942 4 1 0 -1.828594 -1.240078 -1.053037 5 6 0 -0.397442 1.417844 0.512843 6 1 0 -0.295163 2.503597 0.379935 7 1 0 -0.111750 1.051115 1.511284 8 6 0 -0.372098 -1.414181 0.521499 9 1 0 -0.086767 -1.037194 1.516300 10 1 0 -0.255095 -2.499676 0.393982 11 6 0 1.453148 0.699256 -0.241824 12 1 0 1.998038 1.245616 0.541292 13 1 0 1.295053 1.256136 -1.177269 14 6 0 1.449048 -0.687840 -0.260984 15 1 0 2.012595 -1.260816 0.489496 16 1 0 1.261839 -1.212868 -1.209411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3562665 3.8796584 2.4630890 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2310509674 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=879586. SCF Done: E(RAM1) = 0.111797736850 A.U. after 13 cycles Convg = 0.6476D-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 0.000491901 0.000913361 -0.000344933 2 1 -0.000348453 0.000112957 -0.000584398 3 6 -0.000524153 -0.001097560 0.000317715 4 1 -0.000110945 0.000061286 0.000139442 5 6 0.001714513 0.000774197 0.000300467 6 1 -0.000200175 0.000376403 0.000702259 7 1 -0.000224610 -0.000067755 0.000135178 8 6 0.000067588 -0.001175394 -0.000521490 9 1 0.000088684 0.000071197 0.000425696 10 1 -0.000558796 -0.000050901 0.000158631 11 6 0.000979089 0.003268185 -0.000545648 12 1 0.000626415 0.000438621 -0.000140281 13 1 0.000166642 -0.000099988 -0.000089487 14 6 -0.002733253 -0.002609886 -0.000307248 15 1 -0.000248198 -0.000794792 -0.000495329 16 1 0.000813751 -0.000119933 0.000849425 ------------------------------------------------------------------- Cartesian Forces: Max 0.003268185 RMS 0.000903204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004458571 RMS 0.000635981 Search for a saddle point. Step number 25 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 16 17 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09857 -0.00013 0.00970 0.01043 0.01454 Eigenvalues --- 0.01744 0.01981 0.02130 0.02674 0.02796 Eigenvalues --- 0.03345 0.03541 0.03566 0.04355 0.04596 Eigenvalues --- 0.04694 0.05149 0.05353 0.05859 0.06846 Eigenvalues --- 0.06997 0.07574 0.08333 0.10028 0.10813 Eigenvalues --- 0.10827 0.12506 0.14496 0.38674 0.38711 Eigenvalues --- 0.38743 0.38795 0.40064 0.40412 0.40624 Eigenvalues --- 0.41385 0.41926 0.42313 0.48273 0.55594 Eigenvalues --- 0.59580 0.77721 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D40 D6 1 -0.64543 -0.53842 -0.20020 0.16926 -0.15520 D42 D14 D11 R14 A12 1 -0.14338 0.13999 0.13736 0.13319 0.10459 RFO step: Lambda0=2.589515012D-06 Lambda=-4.02728311D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10952479 RMS(Int)= 0.00803657 Iteration 2 RMS(Cart)= 0.01014744 RMS(Int)= 0.00232859 Iteration 3 RMS(Cart)= 0.00006045 RMS(Int)= 0.00232805 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00232805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08174 0.00018 0.00000 -0.00067 -0.00067 2.08107 R2 2.64253 -0.00210 0.00000 -0.00662 -0.00492 2.63761 R3 2.61188 -0.00042 0.00000 0.01122 0.01242 2.62431 R4 2.08157 0.00014 0.00000 -0.00004 -0.00004 2.08154 R5 2.61346 -0.00031 0.00000 0.01394 0.01443 2.62790 R6 2.07611 -0.00012 0.00000 0.00053 0.00053 2.07663 R7 2.08127 -0.00026 0.00000 -0.00192 -0.00192 2.07935 R8 4.01342 -0.00088 0.00000 -0.04256 -0.04348 3.96994 R9 2.08141 -0.00025 0.00000 -0.00104 -0.00104 2.08037 R10 2.07720 -0.00030 0.00000 -0.00020 -0.00020 2.07700 R11 3.98926 -0.00016 0.00000 -0.00112 -0.00141 3.98785 R12 2.07757 -0.00003 0.00000 0.00260 0.00260 2.08017 R13 2.07884 -0.00017 0.00000 -0.00034 -0.00034 2.07851 R14 2.62149 -0.00446 0.00000 -0.00729 -0.00886 2.61263 R15 2.07793 -0.00016 0.00000 0.00104 0.00104 2.07897 R16 2.07888 0.00015 0.00000 0.00195 0.00195 2.08083 A1 2.06527 0.00034 0.00000 0.00571 0.00540 2.07067 A2 2.08682 0.00054 0.00000 0.00848 0.00864 2.09547 A3 2.11692 -0.00089 0.00000 -0.02233 -0.02376 2.09315 A4 2.06678 0.00026 0.00000 0.00177 0.00210 2.06887 A5 2.11483 -0.00070 0.00000 -0.00955 -0.01116 2.10367 A6 2.08739 0.00044 0.00000 0.00297 0.00354 2.09093 A7 2.10176 -0.00046 0.00000 -0.00521 -0.00454 2.09722 A8 2.11307 0.00015 0.00000 0.00602 0.00613 2.11920 A9 1.72188 0.00114 0.00000 -0.00897 -0.01399 1.70789 A10 1.99830 0.00027 0.00000 0.00194 0.00171 2.00001 A11 1.78265 -0.00048 0.00000 -0.00879 -0.00533 1.77732 A12 1.55424 -0.00059 0.00000 0.01252 0.01273 1.56697 A13 2.11229 0.00016 0.00000 0.00610 0.00592 2.11822 A14 2.09916 -0.00042 0.00000 -0.01198 -0.01121 2.08795 A15 1.72436 0.00095 0.00000 0.03455 0.03031 1.75468 A16 1.99896 0.00020 0.00000 -0.00090 -0.00112 1.99784 A17 1.56433 -0.00062 0.00000 -0.02628 -0.02602 1.53831 A18 1.77721 -0.00023 0.00000 0.00719 0.01012 1.78733 A19 1.58140 0.00004 0.00000 -0.03506 -0.03028 1.55113 A20 1.57645 0.00013 0.00000 0.07467 0.07847 1.65493 A21 1.91840 0.00003 0.00000 -0.01731 -0.02877 1.88963 A22 2.01016 0.00022 0.00000 0.00688 0.00686 2.01702 A23 2.10391 -0.00054 0.00000 -0.01184 -0.01203 2.09187 A24 2.08748 0.00025 0.00000 -0.00280 -0.00178 2.08570 A25 1.91927 -0.00036 0.00000 0.01072 0.00013 1.91940 A26 1.58066 0.00015 0.00000 0.04886 0.05268 1.63333 A27 1.57934 0.00061 0.00000 -0.04074 -0.03550 1.54385 A28 2.10608 -0.00060 0.00000 -0.02198 -0.02109 2.08499 A29 2.08245 0.00031 0.00000 0.00728 0.00732 2.08976 A30 2.01190 0.00014 0.00000 0.00692 0.00691 2.01881 D1 -0.02099 0.00015 0.00000 0.05047 0.05030 0.02931 D2 2.93964 0.00020 0.00000 0.02046 0.01887 2.95851 D3 -2.98164 0.00017 0.00000 0.10101 0.10224 -2.87939 D4 -0.02100 0.00023 0.00000 0.07099 0.07082 0.04982 D5 0.01180 -0.00024 0.00000 0.04288 0.04220 0.05400 D6 2.73843 -0.00029 0.00000 0.05112 0.05202 2.79045 D7 -1.90172 -0.00026 0.00000 0.06160 0.05963 -1.84210 D8 2.97025 -0.00029 0.00000 -0.00860 -0.01089 2.95937 D9 -0.58631 -0.00034 0.00000 -0.00037 -0.00106 -0.58737 D10 1.05673 -0.00031 0.00000 0.01012 0.00654 1.06327 D11 0.61149 -0.00002 0.00000 -0.01351 -0.01291 0.59858 D12 -2.95250 -0.00012 0.00000 -0.03251 -0.03053 -2.98303 D13 -1.04488 0.00009 0.00000 -0.00494 -0.00209 -1.04697 D14 -2.71317 0.00002 0.00000 -0.04401 -0.04491 -2.75807 D15 0.00603 -0.00008 0.00000 -0.06302 -0.06252 -0.05649 D16 1.91365 0.00013 0.00000 -0.03545 -0.03409 1.87957 D17 -3.03343 0.00019 0.00000 -0.19201 -0.19247 3.05728 D18 1.23949 -0.00004 0.00000 -0.19957 -0.19918 1.04031 D19 -0.88694 -0.00037 0.00000 -0.22461 -0.22383 -1.11078 D20 1.08860 0.00043 0.00000 -0.18030 -0.18103 0.90757 D21 -0.92167 0.00020 0.00000 -0.18786 -0.18774 -1.10941 D22 -3.04810 -0.00013 0.00000 -0.21291 -0.21240 3.02269 D23 -0.91628 0.00032 0.00000 -0.18445 -0.18524 -1.10152 D24 -2.92654 0.00009 0.00000 -0.19201 -0.19195 -3.11850 D25 1.23021 -0.00024 0.00000 -0.21705 -0.21661 1.01360 D26 0.93285 0.00042 0.00000 -0.19455 -0.19566 0.73719 D27 3.08160 -0.00025 0.00000 -0.19439 -0.19473 2.88687 D28 -1.18955 -0.00010 0.00000 -0.18739 -0.18871 -1.37826 D29 -1.18547 0.00028 0.00000 -0.19907 -0.19927 -1.38474 D30 0.96329 -0.00039 0.00000 -0.19892 -0.19834 0.76495 D31 2.97532 -0.00024 0.00000 -0.19192 -0.19232 2.78300 D32 3.09032 0.00023 0.00000 -0.19281 -0.19299 2.89733 D33 -1.04411 -0.00044 0.00000 -0.19265 -0.19206 -1.23617 D34 0.96792 -0.00029 0.00000 -0.18565 -0.18604 0.78188 D35 -0.02868 -0.00004 0.00000 0.24908 0.24701 0.21833 D36 -1.82914 0.00032 0.00000 0.19082 0.19113 -1.63800 D37 1.75823 0.00064 0.00000 0.20881 0.20638 1.96461 D38 1.77102 -0.00024 0.00000 0.18664 0.18447 1.95549 D39 -0.02944 0.00012 0.00000 0.12838 0.12859 0.09915 D40 -2.72526 0.00044 0.00000 0.14637 0.14384 -2.58142 D41 -1.81389 -0.00035 0.00000 0.16842 0.16882 -1.64507 D42 2.66884 0.00001 0.00000 0.11016 0.11294 2.78178 D43 -0.02698 0.00033 0.00000 0.12815 0.12819 0.10121 Item Value Threshold Converged? Maximum Force 0.004459 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.416588 0.001800 NO RMS Displacement 0.113858 0.001200 NO Predicted change in Energy=-3.746895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.391810 0.618399 0.048763 2 1 0 -5.454607 0.573775 0.333775 3 6 0 -3.736682 1.849813 0.099512 4 1 0 -4.297933 2.730424 0.449981 5 6 0 -3.656768 -0.552618 -0.081552 6 1 0 -4.144947 -1.528400 0.049321 7 1 0 -2.722963 -0.582064 -0.662838 8 6 0 -2.354777 1.921058 -0.038673 9 1 0 -1.808459 1.229349 -0.698237 10 1 0 -1.837938 2.872178 0.151778 11 6 0 -2.539413 -0.388880 1.689910 12 1 0 -2.111282 -1.382280 1.486014 13 1 0 -3.417439 -0.377253 2.352262 14 6 0 -1.741883 0.736597 1.596774 15 1 0 -0.709822 0.639448 1.228361 16 1 0 -1.934354 1.598316 2.254711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101255 0.000000 3 C 1.395761 2.152770 0.000000 4 H 2.151844 2.450006 1.101502 0.000000 5 C 1.388723 2.161824 2.410570 3.387032 0.000000 6 H 2.160947 2.493044 3.403164 4.280364 1.098907 7 H 2.175440 3.129071 2.742778 3.832945 1.100342 8 C 2.419518 3.400417 1.390622 2.160951 2.795728 9 H 2.757711 3.845676 2.177021 3.125557 2.640446 10 H 3.407695 4.289064 2.157125 2.482054 3.884818 11 C 2.671956 3.356213 2.995758 3.789442 2.100802 12 H 3.356965 4.041241 3.874369 4.771702 2.352473 13 H 2.691993 3.021390 3.183806 3.748546 2.451832 14 C 3.071224 3.925047 2.731348 3.438585 2.854057 15 H 3.866384 4.828828 3.449806 4.225233 3.438224 16 H 3.444637 4.139065 2.820730 3.182015 3.612666 6 7 8 9 10 6 H 0.000000 7 H 1.850611 0.000000 8 C 3.887315 2.605909 0.000000 9 H 3.690962 2.029480 1.100886 0.000000 10 H 4.969696 3.657685 1.099101 1.849941 0.000000 11 C 2.562767 2.367791 2.891004 2.975938 3.673202 12 H 2.494239 2.373197 3.646368 3.418079 4.467137 13 H 2.675433 3.100818 3.482535 3.804672 4.230337 14 C 3.646853 2.794142 2.110278 2.348258 2.580299 15 H 4.229632 3.020176 2.440036 2.294944 2.723372 16 H 4.418916 3.726668 2.353832 2.978571 2.460557 11 12 13 14 15 11 C 0.000000 12 H 1.100778 0.000000 13 H 1.099898 1.861857 0.000000 14 C 1.382544 2.153686 2.149165 0.000000 15 H 2.148928 2.473431 3.102905 1.100143 0.000000 16 H 2.152684 3.083205 2.472232 1.101129 1.863411 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 1.289804 -0.661685 -0.257221 2 1 0 1.876466 -1.196437 -1.020522 3 6 0 1.224454 0.731217 -0.318063 4 1 0 1.739168 1.246582 -1.144365 5 6 0 0.415758 -1.361081 0.564630 6 1 0 0.344315 -2.455159 0.490570 7 1 0 0.070713 -0.943445 1.522376 8 6 0 0.329456 1.432119 0.482901 9 1 0 0.075078 1.085865 1.496484 10 1 0 0.182024 2.508933 0.319317 11 6 0 -1.379430 -0.749965 -0.339366 12 1 0 -1.924237 -1.430457 0.332815 13 1 0 -1.128938 -1.159983 -1.328767 14 6 0 -1.501060 0.617987 -0.180178 15 1 0 -2.066906 1.014930 0.675726 16 1 0 -1.441573 1.277614 -1.059859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4108076 3.8720979 2.4914474 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.4525917289 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=879586. SCF Done: E(RAM1) = 0.112794298043 A.U. after 16 cycles Convg = 0.4568D-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 0.004450858 -0.000756930 0.003408018 2 1 -0.000262145 -0.000513425 -0.002221786 3 6 0.005449781 -0.001513114 0.000779613 4 1 0.000129175 0.000624275 -0.002458707 5 6 -0.001799537 0.000886263 0.004841568 6 1 -0.000631729 0.000377334 -0.000123579 7 1 -0.000867332 -0.000478108 -0.001626911 8 6 -0.003489144 -0.000831629 0.002337260 9 1 -0.000751460 0.001101835 -0.001461053 10 1 0.000084738 -0.000446477 0.000881723 11 6 -0.003287998 -0.005792411 -0.003999658 12 1 -0.000079996 -0.000352286 0.000593754 13 1 -0.000061156 -0.000939400 -0.000367879 14 6 0.000248793 0.008142249 -0.000852361 15 1 -0.000084480 0.001038458 0.000023356 16 1 0.000951631 -0.000546635 0.000246642 ------------------------------------------------------------------- Cartesian Forces: Max 0.008142249 RMS 0.002338496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007021526 RMS 0.001291323 Search for a saddle point. Step number 26 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 9 10 15 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09597 0.00153 0.00978 0.01022 0.01490 Eigenvalues --- 0.01878 0.02004 0.02332 0.02752 0.02777 Eigenvalues --- 0.03345 0.03554 0.03570 0.04333 0.04595 Eigenvalues --- 0.04683 0.05133 0.05382 0.05869 0.06858 Eigenvalues --- 0.06994 0.07578 0.08306 0.10090 0.10659 Eigenvalues --- 0.10760 0.12612 0.14453 0.38675 0.38710 Eigenvalues --- 0.38744 0.38796 0.40070 0.40418 0.40617 Eigenvalues --- 0.41407 0.41931 0.42315 0.48249 0.55582 Eigenvalues --- 0.59642 0.77592 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D9 D6 1 0.63616 0.54731 -0.18848 0.18826 0.15041 D14 D11 R14 D42 D38 1 -0.14619 -0.14164 -0.13504 0.12076 -0.11133 RFO step: Lambda0=1.852656527D-04 Lambda=-1.86396556D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05406150 RMS(Int)= 0.00146886 Iteration 2 RMS(Cart)= 0.00182436 RMS(Int)= 0.00054229 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00054229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08107 -0.00030 0.00000 0.00110 0.00110 2.08217 R2 2.63761 0.00049 0.00000 0.00346 0.00387 2.64148 R3 2.62431 -0.00310 0.00000 -0.01521 -0.01484 2.60946 R4 2.08154 -0.00035 0.00000 0.00123 0.00123 2.08277 R5 2.62790 -0.00519 0.00000 -0.02051 -0.02046 2.60744 R6 2.07663 -0.00007 0.00000 0.00005 0.00005 2.07668 R7 2.07935 0.00014 0.00000 0.00153 0.00153 2.08088 R8 3.96994 -0.00306 0.00000 0.02435 0.02391 3.99385 R9 2.08037 -0.00019 0.00000 -0.00114 -0.00114 2.07923 R10 2.07700 -0.00019 0.00000 -0.00028 -0.00028 2.07672 R11 3.98785 -0.00232 0.00000 0.04237 0.04251 4.03036 R12 2.08017 0.00018 0.00000 -0.00066 -0.00066 2.07951 R13 2.07851 -0.00018 0.00000 -0.00050 -0.00050 2.07801 R14 2.61263 0.00702 0.00000 0.00048 0.00010 2.61273 R15 2.07897 -0.00018 0.00000 -0.00042 -0.00042 2.07855 R16 2.08083 -0.00045 0.00000 -0.00367 -0.00367 2.07716 A1 2.07067 -0.00008 0.00000 -0.00356 -0.00425 2.06642 A2 2.09547 -0.00116 0.00000 -0.00603 -0.00661 2.08886 A3 2.09315 0.00152 0.00000 0.02262 0.02201 2.11517 A4 2.06887 -0.00042 0.00000 -0.00573 -0.00578 2.06309 A5 2.10367 0.00175 0.00000 0.01849 0.01798 2.12166 A6 2.09093 -0.00119 0.00000 -0.00609 -0.00616 2.08477 A7 2.09722 0.00087 0.00000 0.00112 0.00115 2.09837 A8 2.11920 -0.00119 0.00000 -0.00750 -0.00734 2.11185 A9 1.70789 -0.00103 0.00000 0.01607 0.01475 1.72264 A10 2.00001 -0.00009 0.00000 0.00247 0.00238 2.00239 A11 1.77732 0.00072 0.00000 0.00003 0.00094 1.77827 A12 1.56697 0.00134 0.00000 -0.00746 -0.00737 1.55960 A13 2.11822 -0.00043 0.00000 0.00242 0.00217 2.12039 A14 2.08795 0.00031 0.00000 0.00031 0.00038 2.08832 A15 1.75468 -0.00071 0.00000 -0.01075 -0.01137 1.74331 A16 1.99784 -0.00003 0.00000 0.00759 0.00750 2.00534 A17 1.53831 0.00110 0.00000 0.00186 0.00197 1.54028 A18 1.78733 0.00000 0.00000 -0.01462 -0.01432 1.77301 A19 1.55113 0.00010 0.00000 0.00495 0.00607 1.55720 A20 1.65493 -0.00035 0.00000 -0.04577 -0.04491 1.61001 A21 1.88963 0.00022 0.00000 0.02529 0.02254 1.91216 A22 2.01702 -0.00048 0.00000 -0.00669 -0.00696 2.01006 A23 2.09187 0.00118 0.00000 0.00806 0.00787 2.09975 A24 2.08570 -0.00070 0.00000 0.00436 0.00494 2.09064 A25 1.91940 -0.00049 0.00000 0.00629 0.00409 1.92349 A26 1.63333 -0.00034 0.00000 -0.04653 -0.04597 1.58737 A27 1.54385 0.00068 0.00000 0.01638 0.01739 1.56124 A28 2.08499 0.00065 0.00000 0.00418 0.00431 2.08929 A29 2.08976 -0.00008 0.00000 0.01233 0.01208 2.10184 A30 2.01881 -0.00055 0.00000 -0.00661 -0.00663 2.01218 D1 0.02931 0.00014 0.00000 -0.00672 -0.00687 0.02244 D2 2.95851 0.00076 0.00000 0.02797 0.02759 2.98610 D3 -2.87939 -0.00106 0.00000 -0.06838 -0.06832 -2.94771 D4 0.04982 -0.00044 0.00000 -0.03369 -0.03386 0.01595 D5 0.05400 -0.00050 0.00000 -0.06218 -0.06242 -0.00842 D6 2.79045 -0.00170 0.00000 -0.07296 -0.07275 2.71770 D7 -1.84210 -0.00098 0.00000 -0.07320 -0.07378 -1.91588 D8 2.95937 0.00088 0.00000 0.00078 0.00019 2.95956 D9 -0.58737 -0.00033 0.00000 -0.01001 -0.01014 -0.59751 D10 1.06327 0.00039 0.00000 -0.01024 -0.01117 1.05210 D11 0.59858 0.00090 0.00000 0.01673 0.01678 0.61536 D12 -2.98303 0.00049 0.00000 0.04575 0.04601 -2.93702 D13 -1.04697 0.00014 0.00000 0.02067 0.02106 -1.02591 D14 -2.75807 0.00163 0.00000 0.05195 0.05175 -2.70632 D15 -0.05649 0.00122 0.00000 0.08097 0.08097 0.02448 D16 1.87957 0.00086 0.00000 0.05590 0.05602 1.93559 D17 3.05728 0.00094 0.00000 0.10205 0.10191 -3.12400 D18 1.04031 0.00142 0.00000 0.10919 0.10901 1.14932 D19 -1.11078 0.00227 0.00000 0.11698 0.11706 -0.99371 D20 0.90757 0.00015 0.00000 0.09538 0.09526 1.00283 D21 -1.10941 0.00063 0.00000 0.10252 0.10236 -1.00704 D22 3.02269 0.00148 0.00000 0.11031 0.11042 3.13311 D23 -1.10152 -0.00014 0.00000 0.09456 0.09442 -1.00710 D24 -3.11850 0.00034 0.00000 0.10170 0.10152 -3.01697 D25 1.01360 0.00120 0.00000 0.10949 0.10958 1.12318 D26 0.73719 -0.00021 0.00000 0.06918 0.06878 0.80596 D27 2.88687 0.00019 0.00000 0.05368 0.05352 2.94038 D28 -1.37826 -0.00032 0.00000 0.04797 0.04755 -1.33071 D29 -1.38474 0.00006 0.00000 0.06717 0.06703 -1.31771 D30 0.76495 0.00047 0.00000 0.05166 0.05177 0.81671 D31 2.78300 -0.00004 0.00000 0.04596 0.04580 2.82880 D32 2.89733 -0.00016 0.00000 0.05991 0.05982 2.95716 D33 -1.23617 0.00025 0.00000 0.04441 0.04456 -1.19161 D34 0.78188 -0.00026 0.00000 0.03871 0.03860 0.82048 D35 0.21833 -0.00071 0.00000 -0.10864 -0.10934 0.10899 D36 -1.63800 -0.00028 0.00000 -0.05615 -0.05623 -1.69424 D37 1.96461 -0.00021 0.00000 -0.07840 -0.07900 1.88561 D38 1.95549 0.00006 0.00000 -0.08295 -0.08357 1.87192 D39 0.09915 0.00048 0.00000 -0.03046 -0.03046 0.06869 D40 -2.58142 0.00056 0.00000 -0.05271 -0.05322 -2.63465 D41 -1.64507 -0.00006 0.00000 -0.07070 -0.07074 -1.71581 D42 2.78178 0.00036 0.00000 -0.01821 -0.01764 2.76414 D43 0.10121 0.00044 0.00000 -0.04046 -0.04040 0.06081 Item Value Threshold Converged? Maximum Force 0.007022 0.000450 NO RMS Force 0.001291 0.000300 NO Maximum Displacement 0.200427 0.001800 NO RMS Displacement 0.053816 0.001200 NO Predicted change in Energy=-1.033981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.385921 0.628530 0.067221 2 1 0 -5.458031 0.615395 0.321093 3 6 0 -3.714668 1.854550 0.080186 4 1 0 -4.281471 2.755787 0.365226 5 6 0 -3.697730 -0.562281 -0.055911 6 1 0 -4.213852 -1.518852 0.106086 7 1 0 -2.785182 -0.629214 -0.668541 8 6 0 -2.342787 1.928205 -0.047709 9 1 0 -1.787211 1.229513 -0.690969 10 1 0 -1.827715 2.876920 0.158053 11 6 0 -2.495630 -0.417388 1.676326 12 1 0 -2.031496 -1.380737 1.416563 13 1 0 -3.369342 -0.483314 2.340761 14 6 0 -1.754906 0.749104 1.629446 15 1 0 -0.716158 0.721084 1.268821 16 1 0 -1.998978 1.590561 2.293213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101837 0.000000 3 C 1.397810 2.152407 0.000000 4 H 2.150567 2.442851 1.102153 0.000000 5 C 1.380868 2.151212 2.420719 3.395244 0.000000 6 H 2.154616 2.479762 3.410235 4.283021 1.098933 7 H 2.164631 3.110072 2.755653 3.842627 1.101154 8 C 2.424203 3.400622 1.379797 2.148000 2.835217 9 H 2.772964 3.856985 2.168051 3.109083 2.695164 10 H 3.407041 4.280219 2.147533 2.465464 3.920567 11 C 2.693764 3.417473 3.032395 3.870045 2.113453 12 H 3.376566 4.114091 3.884078 4.824783 2.369470 13 H 2.727383 3.106259 3.270331 3.902114 2.420354 14 C 3.062242 3.929734 2.731829 3.465337 2.886993 15 H 3.862586 4.836809 3.418868 4.203326 3.505954 16 H 3.402652 4.099421 2.812609 3.206970 3.610938 6 7 8 9 10 6 H 0.000000 7 H 1.852728 0.000000 8 C 3.925142 2.668620 0.000000 9 H 3.751986 2.109814 1.100281 0.000000 10 H 5.001916 3.727329 1.098954 1.853761 0.000000 11 C 2.575105 2.372153 2.915041 2.969550 3.688323 12 H 2.549334 2.341044 3.631817 3.363744 4.444437 13 H 2.603711 3.068946 3.545988 3.824697 4.293251 14 C 3.675686 2.870883 2.132776 2.369844 2.588030 15 H 4.313134 3.139671 2.415846 2.290509 2.667770 16 H 4.399732 3.783847 2.390005 3.013394 2.498592 11 12 13 14 15 11 C 0.000000 12 H 1.100427 0.000000 13 H 1.099634 1.857241 0.000000 14 C 1.382597 2.158251 2.152029 0.000000 15 H 2.151441 2.483867 3.104677 1.099923 0.000000 16 H 2.158488 3.098094 2.486185 1.099185 1.857686 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 1.241500 -0.726818 -0.272456 2 1 0 1.830914 -1.275278 -1.024671 3 6 0 1.267081 0.670534 -0.297507 4 1 0 1.859585 1.166700 -1.083318 5 6 0 0.350693 -1.411474 0.530356 6 1 0 0.223510 -2.496925 0.415139 7 1 0 0.052016 -1.014434 1.513051 8 6 0 0.419382 1.422618 0.489649 9 1 0 0.129410 1.093912 1.498850 10 1 0 0.326279 2.502837 0.310320 11 6 0 -1.451663 -0.672518 -0.289489 12 1 0 -2.013102 -1.273821 0.441374 13 1 0 -1.264821 -1.164635 -1.254945 14 6 0 -1.463187 0.707919 -0.213109 15 1 0 -1.982964 1.203428 0.620038 16 1 0 -1.343662 1.316659 -1.120499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3703975 3.8559655 2.4499171 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1656530103 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=879586. SCF Done: E(RAM1) = 0.111857573708 A.U. after 14 cycles Convg = 0.5065D-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 -0.000712449 -0.000022657 -0.000575880 2 1 0.000077793 0.000020415 0.000394966 3 6 -0.000720527 0.000568963 0.000502447 4 1 -0.000172384 0.000021473 0.000022559 5 6 -0.000221064 -0.000047204 -0.001248526 6 1 -0.000098667 0.000215925 0.000200807 7 1 0.000172387 -0.000249314 0.000351609 8 6 0.000500717 0.000328935 -0.000673460 9 1 -0.000048016 -0.000345723 0.000238927 10 1 0.000549739 -0.000142031 -0.000230929 11 6 0.001177639 0.000638678 0.000926807 12 1 0.000220563 0.000287432 -0.000369137 13 1 -0.000078685 -0.000257880 0.000083039 14 6 -0.000186008 -0.001381265 0.000500753 15 1 0.000160534 0.000340558 0.000093105 16 1 -0.000621571 0.000023695 -0.000217088 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381265 RMS 0.000482958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001030209 RMS 0.000251553 Search for a saddle point. Step number 27 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 16 17 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09523 0.00121 0.00991 0.01228 0.01494 Eigenvalues --- 0.01955 0.02078 0.02326 0.02755 0.02863 Eigenvalues --- 0.03349 0.03545 0.03568 0.04347 0.04595 Eigenvalues --- 0.04697 0.05078 0.05384 0.05841 0.06877 Eigenvalues --- 0.06997 0.07592 0.08267 0.10095 0.10823 Eigenvalues --- 0.10851 0.12667 0.14476 0.38676 0.38711 Eigenvalues --- 0.38745 0.38797 0.40086 0.40536 0.40621 Eigenvalues --- 0.41474 0.41930 0.42315 0.49831 0.56036 Eigenvalues --- 0.59817 0.78261 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D9 R14 1 0.62753 0.55357 -0.19080 0.18252 -0.14071 D11 D14 D6 D42 R5 1 -0.13670 -0.13377 0.13343 0.12389 -0.11806 RFO step: Lambda0=1.063920612D-05 Lambda=-4.60145639D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05395816 RMS(Int)= 0.00157407 Iteration 2 RMS(Cart)= 0.00191472 RMS(Int)= 0.00044851 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00044851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00002 0.00000 0.00001 0.00001 2.08218 R2 2.64148 0.00025 0.00000 -0.00002 0.00029 2.64177 R3 2.60946 0.00043 0.00000 -0.00105 -0.00096 2.60850 R4 2.08277 0.00011 0.00000 -0.00085 -0.00085 2.08192 R5 2.60744 0.00103 0.00000 -0.00023 0.00001 2.60745 R6 2.07668 -0.00011 0.00000 -0.00033 -0.00033 2.07636 R7 2.08088 -0.00004 0.00000 -0.00102 -0.00102 2.07985 R8 3.99385 0.00090 0.00000 0.01223 0.01212 4.00597 R9 2.07923 0.00006 0.00000 0.00126 0.00126 2.08049 R10 2.07672 0.00009 0.00000 -0.00045 -0.00045 2.07627 R11 4.03036 0.00041 0.00000 -0.03197 -0.03207 3.99829 R12 2.07951 -0.00007 0.00000 -0.00033 -0.00033 2.07917 R13 2.07801 0.00013 0.00000 0.00050 0.00050 2.07851 R14 2.61273 -0.00103 0.00000 -0.00286 -0.00317 2.60956 R15 2.07855 0.00011 0.00000 0.00013 0.00013 2.07868 R16 2.07716 0.00003 0.00000 0.00133 0.00133 2.07849 A1 2.06642 0.00007 0.00000 0.00043 0.00047 2.06689 A2 2.08886 0.00015 0.00000 -0.00100 -0.00089 2.08796 A3 2.11517 -0.00025 0.00000 -0.00198 -0.00230 2.11287 A4 2.06309 0.00004 0.00000 0.00544 0.00545 2.06854 A5 2.12166 -0.00033 0.00000 -0.01059 -0.01070 2.11096 A6 2.08477 0.00029 0.00000 0.00548 0.00553 2.09030 A7 2.09837 -0.00017 0.00000 -0.00492 -0.00467 2.09370 A8 2.11185 0.00022 0.00000 0.00520 0.00517 2.11702 A9 1.72264 0.00025 0.00000 0.01980 0.01904 1.74168 A10 2.00239 0.00003 0.00000 0.00013 0.00001 2.00240 A11 1.77827 -0.00015 0.00000 -0.01178 -0.01118 1.76708 A12 1.55960 -0.00030 0.00000 -0.00978 -0.00986 1.54974 A13 2.12039 0.00011 0.00000 -0.00837 -0.00833 2.11206 A14 2.08832 0.00009 0.00000 0.01041 0.01052 2.09884 A15 1.74331 0.00011 0.00000 -0.00059 -0.00158 1.74173 A16 2.00534 -0.00010 0.00000 -0.00551 -0.00557 1.99977 A17 1.54028 -0.00026 0.00000 0.00453 0.00463 1.54491 A18 1.77301 -0.00009 0.00000 0.00344 0.00406 1.77707 A19 1.55720 0.00012 0.00000 0.01430 0.01507 1.57227 A20 1.61001 -0.00007 0.00000 -0.02802 -0.02699 1.58302 A21 1.91216 -0.00013 0.00000 0.00749 0.00535 1.91752 A22 2.01006 0.00006 0.00000 -0.00256 -0.00256 2.00750 A23 2.09975 -0.00023 0.00000 -0.00239 -0.00228 2.09747 A24 2.09064 0.00021 0.00000 0.00709 0.00717 2.09782 A25 1.92349 0.00023 0.00000 -0.00413 -0.00625 1.91724 A26 1.58737 -0.00022 0.00000 -0.00866 -0.00764 1.57973 A27 1.56124 -0.00016 0.00000 0.01772 0.01851 1.57975 A28 2.08929 0.00003 0.00000 0.01027 0.01038 2.09967 A29 2.10184 -0.00001 0.00000 -0.01272 -0.01255 2.08930 A30 2.01218 0.00004 0.00000 0.00054 0.00048 2.01265 D1 0.02244 -0.00018 0.00000 -0.02853 -0.02856 -0.00612 D2 2.98610 -0.00015 0.00000 -0.02581 -0.02615 2.95995 D3 -2.94771 -0.00001 0.00000 -0.01144 -0.01121 -2.95892 D4 0.01595 0.00002 0.00000 -0.00871 -0.00880 0.00716 D5 -0.00842 0.00004 0.00000 -0.00242 -0.00253 -0.01095 D6 2.71770 0.00027 0.00000 -0.00125 -0.00114 2.71656 D7 -1.91588 0.00011 0.00000 0.00039 0.00004 -1.91584 D8 2.95956 -0.00014 0.00000 -0.01960 -0.01996 2.93959 D9 -0.59751 0.00009 0.00000 -0.01842 -0.01857 -0.61608 D10 1.05210 -0.00007 0.00000 -0.01678 -0.01739 1.03471 D11 0.61536 -0.00022 0.00000 -0.01755 -0.01744 0.59792 D12 -2.93702 0.00001 0.00000 -0.02857 -0.02814 -2.96516 D13 -1.02591 0.00001 0.00000 -0.02076 -0.02015 -1.04606 D14 -2.70632 -0.00021 0.00000 -0.01483 -0.01503 -2.72136 D15 0.02448 0.00002 0.00000 -0.02584 -0.02574 -0.00125 D16 1.93559 0.00001 0.00000 -0.01804 -0.01775 1.91784 D17 -3.12400 0.00006 0.00000 0.08512 0.08514 -3.03886 D18 1.14932 0.00000 0.00000 0.08725 0.08745 1.23677 D19 -0.99371 -0.00016 0.00000 0.08995 0.09015 -0.90356 D20 1.00283 0.00020 0.00000 0.08719 0.08713 1.08995 D21 -1.00704 0.00014 0.00000 0.08932 0.08944 -0.91760 D22 3.13311 -0.00002 0.00000 0.09202 0.09214 -3.05793 D23 -1.00710 0.00025 0.00000 0.09030 0.09014 -0.91696 D24 -3.01697 0.00019 0.00000 0.09242 0.09246 -2.92452 D25 1.12318 0.00003 0.00000 0.09513 0.09516 1.21834 D26 0.80596 0.00025 0.00000 0.09943 0.09943 0.90540 D27 2.94038 0.00023 0.00000 0.10578 0.10586 3.04625 D28 -1.33071 0.00027 0.00000 0.10658 0.10656 -1.22416 D29 -1.31771 0.00018 0.00000 0.10715 0.10716 -1.21054 D30 0.81671 0.00017 0.00000 0.11350 0.11359 0.93031 D31 2.82880 0.00020 0.00000 0.11431 0.11428 2.94309 D32 2.95716 0.00035 0.00000 0.11161 0.11160 3.06876 D33 -1.19161 0.00033 0.00000 0.11795 0.11803 -1.07357 D34 0.82048 0.00037 0.00000 0.11876 0.11873 0.93921 D35 0.10899 -0.00015 0.00000 -0.10848 -0.10828 0.00072 D36 -1.69424 -0.00004 0.00000 -0.10004 -0.09968 -1.79391 D37 1.88561 -0.00019 0.00000 -0.09526 -0.09542 1.79019 D38 1.87192 -0.00019 0.00000 -0.08673 -0.08689 1.78503 D39 0.06869 -0.00008 0.00000 -0.07830 -0.07829 -0.00960 D40 -2.63465 -0.00024 0.00000 -0.07351 -0.07404 -2.70868 D41 -1.71581 -0.00007 0.00000 -0.08189 -0.08151 -1.79732 D42 2.76414 0.00004 0.00000 -0.07346 -0.07291 2.69123 D43 0.06081 -0.00012 0.00000 -0.06867 -0.06866 -0.00785 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.210974 0.001800 NO RMS Displacement 0.053941 0.001200 NO Predicted change in Energy=-2.845012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.392626 0.647239 0.071797 2 1 0 -5.459338 0.648144 0.347794 3 6 0 -3.703733 1.863678 0.073846 4 1 0 -4.253420 2.779015 0.345416 5 6 0 -3.719766 -0.552022 -0.048301 6 1 0 -4.245941 -1.497795 0.141243 7 1 0 -2.821426 -0.643039 -0.677624 8 6 0 -2.330267 1.901557 -0.052678 9 1 0 -1.797692 1.167592 -0.676976 10 1 0 -1.784560 2.840286 0.115138 11 6 0 -2.460961 -0.431062 1.653060 12 1 0 -1.951501 -1.355949 1.343894 13 1 0 -3.324362 -0.575818 2.318915 14 6 0 -1.780755 0.770703 1.649035 15 1 0 -0.724109 0.809372 1.345739 16 1 0 -2.110621 1.585960 2.309566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101840 0.000000 3 C 1.397964 2.152840 0.000000 4 H 2.153767 2.448439 1.101702 0.000000 5 C 1.380358 2.150210 2.418839 3.396410 0.000000 6 H 2.151165 2.473874 3.405589 4.281687 1.098761 7 H 2.166822 3.110823 2.761667 3.848074 1.100612 8 C 2.417050 3.394482 1.379801 2.151030 2.819712 9 H 2.750474 3.837660 2.163622 3.110076 2.654557 10 H 3.407835 4.285279 2.153762 2.480334 3.908898 11 C 2.719274 3.443642 3.050283 3.902234 2.119870 12 H 3.404421 4.160953 3.879348 4.836705 2.389825 13 H 2.772471 3.153019 3.336975 4.001594 2.400130 14 C 3.053652 3.903873 2.715448 3.441920 2.896604 15 H 3.886801 4.841930 3.406968 4.163673 3.573611 16 H 3.331119 3.992738 2.759271 3.142110 3.566490 6 7 8 9 10 6 H 0.000000 7 H 1.852132 0.000000 8 C 3.906790 2.665852 0.000000 9 H 3.710485 2.080004 1.100949 0.000000 10 H 4.987788 3.719828 1.098713 1.850816 0.000000 11 C 2.570927 2.367902 2.892703 2.902531 3.677559 12 H 2.594407 2.313341 3.564439 3.236640 4.375626 13 H 2.538032 3.039196 3.570724 3.787554 4.347113 14 C 3.673781 2.914620 2.115803 2.359690 2.576048 15 H 4.379170 3.256107 2.393362 2.317818 2.600682 16 H 4.332524 3.794337 2.393334 3.031896 2.548562 11 12 13 14 15 11 C 0.000000 12 H 1.100250 0.000000 13 H 1.099900 1.855806 0.000000 14 C 1.380919 2.155207 2.155129 0.000000 15 H 2.156334 2.488997 3.102763 1.099992 0.000000 16 H 2.149911 3.100431 2.479221 1.099890 1.858620 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 1.265645 -0.689477 -0.282573 2 1 0 1.856718 -1.210126 -1.053034 3 6 0 1.252318 0.708419 -0.285825 4 1 0 1.837486 1.238237 -1.054344 5 6 0 0.393245 -1.408125 0.509799 6 1 0 0.284093 -2.491538 0.362907 7 1 0 0.094583 -1.046073 1.505322 8 6 0 0.371396 1.411502 0.510103 9 1 0 0.077338 1.033856 1.501567 10 1 0 0.253013 2.496122 0.380657 11 6 0 -1.453446 -0.699404 -0.252627 12 1 0 -1.991721 -1.256937 0.528377 13 1 0 -1.293028 -1.250538 -1.190869 14 6 0 -1.462775 0.681482 -0.251151 15 1 0 -2.015177 1.231947 0.524621 16 1 0 -1.301612 1.228669 -1.191561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3963118 3.8509263 2.4540565 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2469621352 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=879586. SCF Done: E(RAM1) = 0.111705901274 A.U. after 14 cycles Convg = 0.2714D-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 -0.000617892 0.001034671 0.001618715 2 1 -0.000113989 0.000128727 -0.000242948 3 6 -0.001843844 0.000147059 0.000048739 4 1 -0.000126285 -0.000034854 -0.000069123 5 6 0.000019399 -0.001830697 -0.000793553 6 1 -0.000171233 -0.000248834 -0.000259314 7 1 0.000155764 -0.000075745 -0.000018316 8 6 0.002479184 0.000601064 -0.001635449 9 1 0.000350792 0.000077062 -0.000297224 10 1 -0.000107744 0.000122064 0.000450626 11 6 -0.000687018 -0.001995832 -0.000006396 12 1 0.000307040 0.000057833 0.000003528 13 1 0.000050828 0.000340503 -0.000007888 14 6 -0.000076675 0.001617581 0.001148301 15 1 -0.000082433 -0.000127436 -0.000276753 16 1 0.000464107 0.000186834 0.000337055 ------------------------------------------------------------------- Cartesian Forces: Max 0.002479184 RMS 0.000796903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002396930 RMS 0.000464400 Search for a saddle point. Step number 28 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 16 17 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09346 0.00163 0.01028 0.01080 0.01472 Eigenvalues --- 0.02036 0.02255 0.02417 0.02894 0.03063 Eigenvalues --- 0.03394 0.03565 0.03723 0.04444 0.04593 Eigenvalues --- 0.04759 0.05110 0.05438 0.05886 0.06874 Eigenvalues --- 0.07008 0.07662 0.08223 0.09971 0.10785 Eigenvalues --- 0.10838 0.12920 0.14482 0.38679 0.38717 Eigenvalues --- 0.38747 0.38796 0.40103 0.40532 0.40620 Eigenvalues --- 0.41496 0.41926 0.42315 0.49794 0.56244 Eigenvalues --- 0.59803 0.78629 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D9 D14 1 0.61787 0.55506 -0.19717 0.18484 -0.14970 D6 D11 R14 D42 R5 1 0.14622 -0.14300 -0.14038 0.13260 -0.11534 RFO step: Lambda0=2.095928074D-07 Lambda=-1.10027337D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00519658 RMS(Int)= 0.00002540 Iteration 2 RMS(Cart)= 0.00002541 RMS(Int)= 0.00001504 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00005 0.00000 -0.00003 -0.00003 2.08215 R2 2.64177 0.00074 0.00000 -0.00067 -0.00067 2.64110 R3 2.60850 0.00182 0.00000 0.00371 0.00371 2.61221 R4 2.08192 0.00002 0.00000 0.00011 0.00011 2.08203 R5 2.60745 0.00240 0.00000 0.00498 0.00499 2.61244 R6 2.07636 0.00025 0.00000 0.00027 0.00027 2.07663 R7 2.07985 0.00014 0.00000 0.00029 0.00029 2.08015 R8 4.00597 0.00052 0.00000 -0.00193 -0.00194 4.00403 R9 2.08049 0.00029 0.00000 -0.00043 -0.00043 2.08006 R10 2.07627 0.00012 0.00000 0.00020 0.00020 2.07647 R11 3.99829 0.00072 0.00000 0.00447 0.00449 4.00278 R12 2.07917 0.00009 0.00000 -0.00001 -0.00001 2.07916 R13 2.07851 -0.00009 0.00000 -0.00046 -0.00046 2.07805 R14 2.60956 0.00203 0.00000 0.00446 0.00445 2.61401 R15 2.07868 -0.00001 0.00000 0.00044 0.00044 2.07912 R16 2.07849 0.00020 0.00000 -0.00040 -0.00040 2.07809 A1 2.06689 -0.00024 0.00000 -0.00076 -0.00079 2.06610 A2 2.08796 -0.00002 0.00000 0.00009 0.00007 2.08804 A3 2.11287 0.00032 0.00000 0.00266 0.00263 2.11550 A4 2.06854 -0.00035 0.00000 -0.00230 -0.00230 2.06624 A5 2.11096 0.00042 0.00000 0.00409 0.00410 2.11505 A6 2.09030 -0.00007 0.00000 -0.00228 -0.00229 2.08801 A7 2.09370 0.00020 0.00000 0.00021 0.00023 2.09392 A8 2.11702 -0.00004 0.00000 -0.00154 -0.00155 2.11547 A9 1.74168 -0.00080 0.00000 -0.00771 -0.00770 1.73398 A10 2.00240 -0.00011 0.00000 0.00077 0.00076 2.00316 A11 1.76708 0.00043 0.00000 0.00814 0.00814 1.77522 A12 1.54974 0.00029 0.00000 0.00147 0.00146 1.55120 A13 2.11206 0.00011 0.00000 0.00401 0.00402 2.11608 A14 2.09884 0.00011 0.00000 -0.00514 -0.00518 2.09366 A15 1.74173 -0.00095 0.00000 -0.00882 -0.00882 1.73291 A16 1.99977 -0.00007 0.00000 0.00310 0.00310 2.00287 A17 1.54491 0.00050 0.00000 0.00745 0.00747 1.55239 A18 1.77707 0.00016 0.00000 -0.00193 -0.00201 1.77506 A19 1.57227 0.00000 0.00000 0.00178 0.00179 1.57405 A20 1.58302 -0.00015 0.00000 0.00319 0.00320 1.58622 A21 1.91752 0.00038 0.00000 0.00128 0.00127 1.91879 A22 2.00750 0.00022 0.00000 0.00458 0.00457 2.01207 A23 2.09747 -0.00004 0.00000 -0.00365 -0.00365 2.09382 A24 2.09782 -0.00026 0.00000 -0.00313 -0.00315 2.09467 A25 1.91724 0.00019 0.00000 0.00232 0.00232 1.91956 A26 1.57973 -0.00028 0.00000 -0.00672 -0.00674 1.57299 A27 1.57975 0.00016 0.00000 0.00743 0.00738 1.58713 A28 2.09967 -0.00007 0.00000 -0.00563 -0.00562 2.09405 A29 2.08930 0.00009 0.00000 0.00559 0.00556 2.09485 A30 2.01265 -0.00006 0.00000 -0.00136 -0.00134 2.01132 D1 -0.00612 0.00018 0.00000 0.00757 0.00756 0.00144 D2 2.95995 0.00017 0.00000 0.00413 0.00412 2.96407 D3 -2.95892 -0.00017 0.00000 -0.00441 -0.00443 -2.96334 D4 0.00716 -0.00018 0.00000 -0.00785 -0.00786 -0.00071 D5 -0.01095 -0.00007 0.00000 0.00072 0.00072 -0.01024 D6 2.71656 0.00004 0.00000 -0.00069 -0.00071 2.71585 D7 -1.91584 -0.00013 0.00000 -0.00409 -0.00410 -1.91994 D8 2.93959 0.00026 0.00000 0.01275 0.01276 2.95236 D9 -0.61608 0.00037 0.00000 0.01134 0.01134 -0.60474 D10 1.03471 0.00020 0.00000 0.00795 0.00795 1.04266 D11 0.59792 -0.00002 0.00000 0.00737 0.00736 0.60529 D12 -2.96516 0.00036 0.00000 0.01352 0.01349 -2.95167 D13 -1.04606 -0.00005 0.00000 0.00309 0.00308 -1.04298 D14 -2.72136 -0.00005 0.00000 0.00390 0.00390 -2.71746 D15 -0.00125 0.00033 0.00000 0.01004 0.01002 0.00877 D16 1.91784 -0.00008 0.00000 -0.00038 -0.00039 1.91746 D17 -3.03886 0.00017 0.00000 0.00534 0.00534 -3.03352 D18 1.23677 -0.00005 0.00000 0.00072 0.00071 1.23749 D19 -0.90356 0.00021 0.00000 0.00243 0.00243 -0.90113 D20 1.08995 0.00009 0.00000 0.00508 0.00510 1.09505 D21 -0.91760 -0.00013 0.00000 0.00046 0.00047 -0.91713 D22 -3.05793 0.00013 0.00000 0.00217 0.00219 -3.05575 D23 -0.91696 0.00012 0.00000 0.00342 0.00342 -0.91354 D24 -2.92452 -0.00011 0.00000 -0.00120 -0.00121 -2.92572 D25 1.21834 0.00016 0.00000 0.00051 0.00051 1.21884 D26 0.90540 0.00009 0.00000 0.00257 0.00256 0.90795 D27 3.04625 -0.00006 0.00000 -0.00593 -0.00594 3.04031 D28 -1.22416 -0.00012 0.00000 -0.00727 -0.00730 -1.23145 D29 -1.21054 -0.00004 0.00000 -0.00224 -0.00223 -1.21278 D30 0.93031 -0.00019 0.00000 -0.01073 -0.01072 0.91958 D31 2.94309 -0.00025 0.00000 -0.01208 -0.01208 2.93100 D32 3.06876 -0.00009 0.00000 -0.00691 -0.00690 3.06186 D33 -1.07357 -0.00024 0.00000 -0.01540 -0.01539 -1.08897 D34 0.93921 -0.00030 0.00000 -0.01675 -0.01675 0.92245 D35 0.00072 -0.00032 0.00000 -0.00472 -0.00472 -0.00400 D36 -1.79391 -0.00006 0.00000 0.00502 0.00502 -1.78889 D37 1.79019 0.00005 0.00000 0.00892 0.00893 1.79912 D38 1.78503 -0.00009 0.00000 -0.00343 -0.00343 1.78161 D39 -0.00960 0.00017 0.00000 0.00631 0.00631 -0.00329 D40 -2.70868 0.00028 0.00000 0.01021 0.01022 -2.69846 D41 -1.79732 -0.00025 0.00000 -0.00803 -0.00802 -1.80535 D42 2.69123 0.00000 0.00000 0.00171 0.00171 2.69294 D43 -0.00785 0.00012 0.00000 0.00561 0.00562 -0.00223 Item Value Threshold Converged? Maximum Force 0.002397 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.017008 0.001800 NO RMS Displacement 0.005197 0.001200 NO Predicted change in Energy=-5.506240D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.390435 0.645577 0.077622 2 1 0 -5.457384 0.649547 0.352621 3 6 0 -3.701237 1.861429 0.072493 4 1 0 -4.251182 2.776419 0.344947 5 6 0 -3.721429 -0.557521 -0.048065 6 1 0 -4.251692 -1.502350 0.135540 7 1 0 -2.823248 -0.647568 -0.678023 8 6 0 -2.325592 1.903914 -0.057664 9 1 0 -1.788692 1.175669 -0.684546 10 1 0 -1.786556 2.845069 0.118607 11 6 0 -2.464720 -0.431935 1.653228 12 1 0 -1.949498 -1.353991 1.345172 13 1 0 -3.326174 -0.576093 2.321327 14 6 0 -1.785530 0.773112 1.650054 15 1 0 -0.729758 0.808339 1.342492 16 1 0 -2.107951 1.588244 2.314058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101826 0.000000 3 C 1.397611 2.152018 0.000000 4 H 2.152055 2.445110 1.101761 0.000000 5 C 1.382321 2.152000 2.422036 3.398566 0.000000 6 H 2.153183 2.476183 3.409103 4.283890 1.098905 7 H 2.167787 3.111817 2.762102 3.848266 1.100765 8 C 2.421837 3.398513 1.382442 2.152036 2.829685 9 H 2.762420 3.848613 2.168226 3.112252 2.672925 10 H 3.408757 4.283696 2.153061 2.475949 3.917796 11 C 2.711447 3.437618 3.047493 3.898279 2.118840 12 H 3.400460 4.159878 3.876497 4.833062 2.390652 13 H 2.767551 3.149611 3.337579 4.000131 2.402205 14 C 3.045380 3.896295 2.709809 3.434528 2.898603 15 H 3.876460 4.832753 3.398761 4.155582 3.570619 16 H 3.331667 3.993381 2.763658 3.143661 3.575926 6 7 8 9 10 6 H 0.000000 7 H 1.852832 0.000000 8 C 3.917885 2.672559 0.000000 9 H 3.729704 2.096317 1.100720 0.000000 10 H 4.997722 3.729325 1.098818 1.852553 0.000000 11 C 2.577291 2.368495 2.898741 2.916606 3.681538 12 H 2.604864 2.314258 3.566979 3.247275 4.377570 13 H 2.547979 3.042062 3.579273 3.803655 4.350488 14 C 3.681499 2.918070 2.118178 2.369055 2.576497 15 H 4.381784 3.253436 2.389017 2.316281 2.600574 16 H 4.346647 3.803032 2.402515 3.043645 2.550081 11 12 13 14 15 11 C 0.000000 12 H 1.100245 0.000000 13 H 1.099654 1.858289 0.000000 14 C 1.383275 2.155089 2.155121 0.000000 15 H 2.155211 2.482629 3.100991 1.100222 0.000000 16 H 2.155251 3.101708 2.483641 1.099680 1.857850 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 -1.253428 0.701093 -0.287042 2 1 0 -1.840321 1.225600 -1.058060 3 6 0 -1.256527 -0.696515 -0.286152 4 1 0 -1.844557 -1.219506 -1.057241 5 6 0 -0.380522 1.415937 0.511609 6 1 0 -0.268069 2.499714 0.368874 7 1 0 -0.087856 1.049030 1.507305 8 6 0 -0.385921 -1.413742 0.513081 9 1 0 -0.091066 -1.047284 1.508246 10 1 0 -0.277741 -2.497998 0.371349 11 6 0 1.457748 0.688647 -0.250819 12 1 0 2.003166 1.234880 0.533201 13 1 0 1.306507 1.241052 -1.189549 14 6 0 1.453084 -0.694618 -0.253471 15 1 0 1.997284 -1.247733 0.526529 16 1 0 1.296048 -1.242563 -1.193892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3739453 3.8599722 2.4541682 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1944940919 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=879586. SCF Done: E(RAM1) = 0.111655515722 A.U. after 17 cycles Convg = 0.4120D-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 0.000313697 0.000206158 -0.000043435 2 1 -0.000003864 -0.000014544 -0.000013848 3 6 0.000173685 -0.000534177 0.000081714 4 1 -0.000022262 0.000046514 -0.000078752 5 6 0.000063562 0.000418119 0.000208746 6 1 0.000063392 0.000016402 0.000034210 7 1 -0.000021317 -0.000030558 -0.000026726 8 6 -0.000458660 -0.000229686 0.000242132 9 1 -0.000019745 -0.000004385 -0.000038282 10 1 0.000054032 0.000012907 0.000035390 11 6 -0.000182167 0.000059579 -0.000286107 12 1 0.000021218 0.000001873 0.000077942 13 1 0.000018818 0.000028031 -0.000023025 14 6 -0.000005126 0.000147356 -0.000205128 15 1 0.000037486 -0.000051841 0.000011267 16 1 -0.000032749 -0.000071748 0.000023900 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534177 RMS 0.000160328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000562228 RMS 0.000098144 Search for a saddle point. Step number 29 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 16 17 24 25 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09197 0.00140 0.00880 0.01058 0.01558 Eigenvalues --- 0.02012 0.02250 0.02369 0.02989 0.03080 Eigenvalues --- 0.03404 0.03573 0.03729 0.04428 0.04589 Eigenvalues --- 0.04787 0.05117 0.05459 0.05895 0.06880 Eigenvalues --- 0.07013 0.07729 0.08221 0.09992 0.10804 Eigenvalues --- 0.10835 0.13043 0.14485 0.38681 0.38718 Eigenvalues --- 0.38748 0.38798 0.40105 0.40549 0.40632 Eigenvalues --- 0.41501 0.41926 0.42316 0.49848 0.56304 Eigenvalues --- 0.59874 0.79111 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D9 D11 1 -0.61360 -0.55523 0.19827 -0.17828 0.15292 D14 D6 R14 D42 R5 1 0.15188 -0.14675 0.14226 -0.14108 0.11601 RFO step: Lambda0=9.307954626D-07 Lambda=-2.97145381D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241847 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08215 0.00000 0.00000 0.00002 0.00002 2.08217 R2 2.64110 -0.00056 0.00000 -0.00038 -0.00038 2.64072 R3 2.61221 -0.00032 0.00000 -0.00088 -0.00087 2.61133 R4 2.08203 0.00003 0.00000 0.00018 0.00018 2.08221 R5 2.61244 -0.00039 0.00000 -0.00109 -0.00110 2.61134 R6 2.07663 -0.00004 0.00000 -0.00006 -0.00006 2.07657 R7 2.08015 0.00000 0.00000 -0.00002 -0.00002 2.08013 R8 4.00403 -0.00028 0.00000 0.00103 0.00103 4.00505 R9 2.08006 0.00002 0.00000 0.00005 0.00005 2.08011 R10 2.07647 0.00004 0.00000 0.00016 0.00016 2.07662 R11 4.00278 -0.00025 0.00000 0.00234 0.00234 4.00512 R12 2.07916 -0.00001 0.00000 -0.00002 -0.00002 2.07914 R13 2.07805 -0.00003 0.00000 -0.00005 -0.00005 2.07800 R14 2.61401 -0.00017 0.00000 -0.00057 -0.00057 2.61344 R15 2.07912 0.00003 0.00000 0.00000 0.00000 2.07912 R16 2.07809 -0.00003 0.00000 -0.00009 -0.00009 2.07801 A1 2.06610 0.00004 0.00000 0.00043 0.00043 2.06653 A2 2.08804 0.00002 0.00000 0.00037 0.00037 2.08840 A3 2.11550 -0.00006 0.00000 -0.00075 -0.00074 2.11476 A4 2.06624 0.00001 0.00000 0.00015 0.00015 2.06639 A5 2.11505 0.00001 0.00000 0.00001 0.00000 2.11506 A6 2.08801 -0.00001 0.00000 0.00018 0.00018 2.08819 A7 2.09392 -0.00001 0.00000 0.00037 0.00037 2.09429 A8 2.11547 0.00002 0.00000 0.00097 0.00098 2.11644 A9 1.73398 0.00009 0.00000 -0.00017 -0.00017 1.73381 A10 2.00316 -0.00001 0.00000 -0.00064 -0.00064 2.00251 A11 1.77522 -0.00009 0.00000 -0.00157 -0.00157 1.77365 A12 1.55120 0.00000 0.00000 -0.00005 -0.00005 1.55115 A13 2.11608 -0.00002 0.00000 0.00042 0.00042 2.11650 A14 2.09366 0.00000 0.00000 0.00037 0.00037 2.09403 A15 1.73291 0.00012 0.00000 0.00126 0.00125 1.73416 A16 2.00287 0.00000 0.00000 -0.00017 -0.00017 2.00270 A17 1.55239 0.00000 0.00000 -0.00120 -0.00121 1.55118 A18 1.77506 -0.00009 0.00000 -0.00172 -0.00172 1.77334 A19 1.57405 0.00005 0.00000 -0.00059 -0.00059 1.57347 A20 1.58622 0.00002 0.00000 0.00028 0.00028 1.58650 A21 1.91879 -0.00004 0.00000 -0.00022 -0.00023 1.91856 A22 2.01207 0.00000 0.00000 0.00007 0.00007 2.01214 A23 2.09382 -0.00002 0.00000 0.00022 0.00022 2.09404 A24 2.09467 0.00000 0.00000 -0.00006 -0.00006 2.09461 A25 1.91956 -0.00014 0.00000 -0.00073 -0.00073 1.91883 A26 1.57299 0.00010 0.00000 0.00153 0.00153 1.57452 A27 1.58713 0.00007 0.00000 -0.00188 -0.00188 1.58525 A28 2.09405 -0.00002 0.00000 -0.00008 -0.00008 2.09397 A29 2.09485 -0.00002 0.00000 -0.00040 -0.00040 2.09445 A30 2.01132 0.00003 0.00000 0.00103 0.00103 2.01235 D1 0.00144 -0.00004 0.00000 -0.00116 -0.00116 0.00028 D2 2.96407 0.00001 0.00000 0.00100 0.00100 2.96507 D3 -2.96334 -0.00005 0.00000 -0.00151 -0.00151 -2.96485 D4 -0.00071 0.00000 0.00000 0.00065 0.00065 -0.00006 D5 -0.01024 -0.00003 0.00000 -0.00138 -0.00138 -0.01161 D6 2.71585 -0.00004 0.00000 0.00046 0.00046 2.71631 D7 -1.91994 0.00002 0.00000 0.00050 0.00050 -1.91944 D8 2.95236 -0.00001 0.00000 -0.00101 -0.00101 2.95134 D9 -0.60474 -0.00003 0.00000 0.00082 0.00082 -0.60392 D10 1.04266 0.00003 0.00000 0.00087 0.00086 1.04352 D11 0.60529 0.00000 0.00000 -0.00049 -0.00049 0.60480 D12 -2.95167 -0.00003 0.00000 0.00119 0.00119 -2.95048 D13 -1.04298 -0.00006 0.00000 0.00008 0.00008 -1.04290 D14 -2.71746 0.00006 0.00000 0.00169 0.00169 -2.71577 D15 0.00877 0.00003 0.00000 0.00337 0.00337 0.01214 D16 1.91746 -0.00001 0.00000 0.00226 0.00226 1.91972 D17 -3.03352 -0.00002 0.00000 -0.00497 -0.00497 -3.03848 D18 1.23749 -0.00003 0.00000 -0.00503 -0.00503 1.23246 D19 -0.90113 -0.00003 0.00000 -0.00503 -0.00503 -0.90616 D20 1.09505 -0.00001 0.00000 -0.00478 -0.00478 1.09027 D21 -0.91713 -0.00002 0.00000 -0.00484 -0.00484 -0.92198 D22 -3.05575 -0.00002 0.00000 -0.00484 -0.00484 -3.06059 D23 -0.91354 0.00001 0.00000 -0.00400 -0.00400 -0.91754 D24 -2.92572 0.00000 0.00000 -0.00406 -0.00406 -2.92978 D25 1.21884 0.00000 0.00000 -0.00406 -0.00406 1.21479 D26 0.90795 -0.00001 0.00000 -0.00432 -0.00432 0.90363 D27 3.04031 -0.00001 0.00000 -0.00392 -0.00392 3.03640 D28 -1.23145 0.00002 0.00000 -0.00288 -0.00288 -1.23433 D29 -1.21278 0.00000 0.00000 -0.00463 -0.00463 -1.21740 D30 0.91958 0.00000 0.00000 -0.00422 -0.00422 0.91536 D31 2.93100 0.00003 0.00000 -0.00318 -0.00318 2.92782 D32 3.06186 0.00001 0.00000 -0.00406 -0.00406 3.05780 D33 -1.08897 0.00000 0.00000 -0.00365 -0.00365 -1.09262 D34 0.92245 0.00003 0.00000 -0.00261 -0.00261 0.91984 D35 -0.00400 0.00002 0.00000 0.00538 0.00538 0.00138 D36 -1.78889 -0.00001 0.00000 0.00398 0.00398 -1.78491 D37 1.79912 0.00000 0.00000 0.00231 0.00231 1.80142 D38 1.78161 0.00005 0.00000 0.00460 0.00460 1.78620 D39 -0.00329 0.00002 0.00000 0.00320 0.00320 -0.00009 D40 -2.69846 0.00003 0.00000 0.00153 0.00153 -2.69694 D41 -1.80535 0.00002 0.00000 0.00521 0.00521 -1.80014 D42 2.69294 0.00000 0.00000 0.00381 0.00381 2.69675 D43 -0.00223 0.00000 0.00000 0.00214 0.00214 -0.00009 Item Value Threshold Converged? Maximum Force 0.000562 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.008465 0.001800 NO RMS Displacement 0.002419 0.001200 NO Predicted change in Energy=-1.020584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.390732 0.645097 0.077235 2 1 0 -5.457887 0.647917 0.351494 3 6 0 -3.702262 1.861136 0.073120 4 1 0 -4.253049 2.776033 0.344578 5 6 0 -3.720389 -0.556665 -0.049022 6 1 0 -4.248922 -1.502430 0.134554 7 1 0 -2.821351 -0.645987 -0.677844 8 6 0 -2.327246 1.904445 -0.057258 9 1 0 -1.789659 1.176989 -0.684512 10 1 0 -1.788156 2.845325 0.120824 11 6 0 -2.465556 -0.431175 1.654337 12 1 0 -1.952770 -1.355248 1.348312 13 1 0 -3.328194 -0.571613 2.321658 14 6 0 -1.783321 0.771798 1.649546 15 1 0 -0.728100 0.804082 1.339785 16 1 0 -2.103483 1.588159 2.313057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101837 0.000000 3 C 1.397411 2.152118 0.000000 4 H 2.152050 2.445518 1.101859 0.000000 5 C 1.381858 2.151820 2.420952 3.397870 0.000000 6 H 2.152967 2.476419 3.408253 4.283617 1.098872 7 H 2.167948 3.112080 2.761451 3.847768 1.100756 8 C 2.421161 3.398066 1.381862 2.151709 2.828070 9 H 2.762018 3.848262 2.167974 3.111953 2.671539 10 H 3.408270 4.283543 2.152837 2.475998 3.916109 11 C 2.711441 3.437424 3.047027 3.898305 2.119384 12 H 3.400099 4.158384 3.877107 4.833864 2.390555 13 H 2.765285 3.147124 3.333784 3.996365 2.402949 14 C 3.047426 3.899067 2.711846 3.437943 2.898652 15 H 3.877393 4.834458 3.401094 4.159842 3.568502 16 H 3.334632 3.997976 2.765489 3.147473 3.576880 6 7 8 9 10 6 H 0.000000 7 H 1.852416 0.000000 8 C 3.916176 2.670949 0.000000 9 H 3.728020 2.094677 1.100745 0.000000 10 H 4.995852 3.727548 1.098902 1.852542 0.000000 11 C 2.576378 2.368924 2.898932 2.917746 3.680487 12 H 2.601382 2.315770 3.569518 3.251339 4.379342 13 H 2.549036 3.042931 3.576591 3.802861 4.346361 14 C 3.680558 2.916224 2.119417 2.368976 2.576146 15 H 4.378215 3.248880 2.391610 2.315976 2.603124 16 H 4.347473 3.801608 2.401771 3.041869 2.546721 11 12 13 14 15 11 C 0.000000 12 H 1.100232 0.000000 13 H 1.099629 1.858299 0.000000 14 C 1.382971 2.154943 2.154790 0.000000 15 H 2.154891 2.482457 3.101145 1.100221 0.000000 16 H 2.154696 3.101143 2.482862 1.099634 1.858417 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 1.255366 -0.698587 -0.286598 2 1 0 1.843752 -1.222684 -1.056773 3 6 0 1.255101 0.698825 -0.286767 4 1 0 1.843128 1.222835 -1.057307 5 6 0 0.383989 -1.413804 0.512589 6 1 0 0.272587 -2.497791 0.370879 7 1 0 0.089316 -1.046682 1.507603 8 6 0 0.383564 1.414265 0.512050 9 1 0 0.089496 1.047996 1.507544 10 1 0 0.271586 2.498060 0.369095 11 6 0 -1.455854 -0.691833 -0.252606 12 1 0 -2.000360 -1.242440 0.528968 13 1 0 -1.300392 -1.241095 -1.192462 14 6 0 -1.456506 0.691137 -0.251597 15 1 0 -2.001616 1.240017 0.530753 16 1 0 -1.301459 1.241767 -1.190726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770573 3.8574793 2.4540246 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1980888734 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=879586. SCF Done: E(RAM1) = 0.111654818091 A.U. after 17 cycles Convg = 0.2316D-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 0.000007894 -0.000052195 -0.000051733 2 1 0.000011445 -0.000006888 0.000013107 3 6 0.000019916 0.000068808 0.000002714 4 1 0.000008965 -0.000008113 0.000009623 5 6 -0.000041244 -0.000064980 0.000053754 6 1 -0.000011616 -0.000016201 -0.000002940 7 1 -0.000000217 0.000023179 0.000001758 8 6 0.000034506 0.000057557 0.000042611 9 1 -0.000014994 -0.000014830 0.000012610 10 1 0.000015485 0.000001977 -0.000030952 11 6 0.000062745 0.000051905 -0.000037621 12 1 -0.000010679 -0.000005903 0.000019557 13 1 -0.000008529 0.000001510 -0.000030378 14 6 -0.000079782 -0.000072630 0.000002941 15 1 -0.000019177 0.000037213 -0.000011723 16 1 0.000025280 -0.000000411 0.000006672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079782 RMS 0.000033189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096207 RMS 0.000018594 Search for a saddle point. Step number 30 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 16 17 24 25 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09016 0.00049 0.00942 0.01051 0.01580 Eigenvalues --- 0.02012 0.02294 0.02344 0.02987 0.03078 Eigenvalues --- 0.03403 0.03573 0.03755 0.04416 0.04584 Eigenvalues --- 0.04783 0.05187 0.05472 0.05909 0.06877 Eigenvalues --- 0.06993 0.07735 0.08208 0.10004 0.10805 Eigenvalues --- 0.10834 0.13098 0.14501 0.38682 0.38720 Eigenvalues --- 0.38749 0.38799 0.40109 0.40558 0.40639 Eigenvalues --- 0.41509 0.41928 0.42316 0.49954 0.56371 Eigenvalues --- 0.59937 0.79472 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D9 D11 1 0.61338 0.55637 -0.19314 0.17621 -0.15617 D14 D42 R14 D6 R5 1 -0.14750 0.14636 -0.14495 0.14060 -0.11922 RFO step: Lambda0=5.924129381D-10 Lambda=-4.07006270D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089950 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 -0.00001 0.00000 0.00000 0.00000 2.08217 R2 2.64072 0.00010 0.00000 0.00021 0.00021 2.64093 R3 2.61133 0.00000 0.00000 0.00003 0.00003 2.61136 R4 2.08221 -0.00001 0.00000 -0.00002 -0.00002 2.08219 R5 2.61134 0.00001 0.00000 -0.00013 -0.00013 2.61121 R6 2.07657 0.00002 0.00000 0.00002 0.00002 2.07658 R7 2.08013 0.00000 0.00000 0.00004 0.00004 2.08017 R8 4.00505 -0.00002 0.00000 -0.00034 -0.00034 4.00472 R9 2.08011 0.00000 0.00000 0.00004 0.00004 2.08014 R10 2.07662 0.00000 0.00000 -0.00003 -0.00003 2.07659 R11 4.00512 -0.00002 0.00000 0.00025 0.00025 4.00537 R12 2.07914 -0.00001 0.00000 -0.00003 -0.00003 2.07911 R13 2.07800 -0.00001 0.00000 0.00003 0.00003 2.07803 R14 2.61344 -0.00004 0.00000 -0.00026 -0.00026 2.61317 R15 2.07912 -0.00001 0.00000 -0.00002 -0.00002 2.07910 R16 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.06653 -0.00001 0.00000 -0.00022 -0.00022 2.06630 A2 2.08840 -0.00002 0.00000 -0.00025 -0.00025 2.08815 A3 2.11476 0.00003 0.00000 0.00044 0.00044 2.11520 A4 2.06639 0.00000 0.00000 -0.00016 -0.00016 2.06623 A5 2.11506 0.00000 0.00000 0.00019 0.00019 2.11524 A6 2.08819 -0.00001 0.00000 -0.00002 -0.00002 2.08817 A7 2.09429 0.00002 0.00000 0.00039 0.00039 2.09468 A8 2.11644 -0.00002 0.00000 -0.00060 -0.00060 2.11584 A9 1.73381 -0.00004 0.00000 -0.00045 -0.00045 1.73336 A10 2.00251 0.00001 0.00000 0.00020 0.00020 2.00272 A11 1.77365 0.00003 0.00000 0.00054 0.00054 1.77419 A12 1.55115 0.00001 0.00000 -0.00010 -0.00010 1.55106 A13 2.11650 -0.00001 0.00000 -0.00057 -0.00057 2.11593 A14 2.09403 0.00002 0.00000 0.00049 0.00049 2.09452 A15 1.73416 -0.00004 0.00000 -0.00025 -0.00025 1.73391 A16 2.00270 0.00000 0.00000 0.00001 0.00001 2.00271 A17 1.55118 0.00000 0.00000 -0.00066 -0.00066 1.55052 A18 1.77334 0.00003 0.00000 0.00103 0.00103 1.77437 A19 1.57347 -0.00001 0.00000 -0.00001 -0.00001 1.57346 A20 1.58650 -0.00002 0.00000 -0.00035 -0.00035 1.58615 A21 1.91856 0.00003 0.00000 0.00016 0.00016 1.91872 A22 2.01214 -0.00001 0.00000 -0.00020 -0.00020 2.01194 A23 2.09404 0.00001 0.00000 0.00050 0.00050 2.09454 A24 2.09461 -0.00001 0.00000 -0.00023 -0.00023 2.09438 A25 1.91883 0.00003 0.00000 0.00033 0.00033 1.91916 A26 1.57452 -0.00003 0.00000 -0.00044 -0.00044 1.57409 A27 1.58525 -0.00001 0.00000 -0.00008 -0.00008 1.58517 A28 2.09397 0.00001 0.00000 0.00030 0.00030 2.09428 A29 2.09445 0.00001 0.00000 0.00027 0.00027 2.09472 A30 2.01235 -0.00002 0.00000 -0.00055 -0.00055 2.01180 D1 0.00028 0.00000 0.00000 0.00046 0.00046 0.00074 D2 2.96507 -0.00001 0.00000 0.00051 0.00051 2.96558 D3 -2.96485 0.00001 0.00000 0.00067 0.00067 -2.96418 D4 -0.00006 0.00000 0.00000 0.00071 0.00071 0.00065 D5 -0.01161 0.00000 0.00000 0.00036 0.00036 -0.01125 D6 2.71631 0.00001 0.00000 0.00038 0.00038 2.71669 D7 -1.91944 -0.00001 0.00000 -0.00014 -0.00014 -1.91957 D8 2.95134 -0.00001 0.00000 0.00016 0.00016 2.95150 D9 -0.60392 0.00000 0.00000 0.00018 0.00018 -0.60374 D10 1.04352 -0.00002 0.00000 -0.00034 -0.00034 1.04318 D11 0.60480 -0.00001 0.00000 -0.00098 -0.00098 0.60382 D12 -2.95048 0.00000 0.00000 -0.00118 -0.00118 -2.95166 D13 -1.04290 0.00002 0.00000 0.00008 0.00008 -1.04282 D14 -2.71577 -0.00002 0.00000 -0.00095 -0.00095 -2.71672 D15 0.01214 -0.00001 0.00000 -0.00115 -0.00115 0.01099 D16 1.91972 0.00001 0.00000 0.00011 0.00011 1.91983 D17 -3.03848 0.00001 0.00000 -0.00145 -0.00145 -3.03994 D18 1.23246 0.00002 0.00000 -0.00125 -0.00125 1.23121 D19 -0.90616 0.00003 0.00000 -0.00088 -0.00088 -0.90704 D20 1.09027 0.00000 0.00000 -0.00189 -0.00189 1.08838 D21 -0.92198 0.00000 0.00000 -0.00169 -0.00169 -0.92367 D22 -3.06059 0.00001 0.00000 -0.00132 -0.00132 -3.06191 D23 -0.91754 -0.00001 0.00000 -0.00212 -0.00212 -0.91966 D24 -2.92978 -0.00001 0.00000 -0.00191 -0.00191 -2.93170 D25 1.21479 0.00000 0.00000 -0.00154 -0.00154 1.21324 D26 0.90363 0.00000 0.00000 -0.00145 -0.00145 0.90218 D27 3.03640 0.00000 0.00000 -0.00123 -0.00123 3.03517 D28 -1.23433 -0.00001 0.00000 -0.00179 -0.00179 -1.23612 D29 -1.21740 0.00001 0.00000 -0.00073 -0.00073 -1.21813 D30 0.91536 0.00002 0.00000 -0.00051 -0.00051 0.91485 D31 2.92782 0.00000 0.00000 -0.00107 -0.00107 2.92675 D32 3.05780 0.00001 0.00000 -0.00068 -0.00068 3.05713 D33 -1.09262 0.00002 0.00000 -0.00046 -0.00046 -1.09307 D34 0.91984 0.00000 0.00000 -0.00102 -0.00102 0.91883 D35 0.00138 -0.00001 0.00000 0.00152 0.00152 0.00290 D36 -1.78491 0.00000 0.00000 0.00169 0.00169 -1.78322 D37 1.80142 0.00000 0.00000 0.00178 0.00178 1.80320 D38 1.78620 0.00000 0.00000 0.00186 0.00186 1.78806 D39 -0.00009 0.00002 0.00000 0.00203 0.00203 0.00194 D40 -2.69694 0.00002 0.00000 0.00212 0.00212 -2.69482 D41 -1.80014 0.00001 0.00000 0.00198 0.00198 -1.79816 D42 2.69675 0.00002 0.00000 0.00215 0.00215 2.69890 D43 -0.00009 0.00002 0.00000 0.00223 0.00223 0.00214 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003215 0.001800 NO RMS Displacement 0.000899 0.001200 YES Predicted change in Energy=-2.032176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.390385 0.644734 0.077071 2 1 0 -5.457613 0.647375 0.351056 3 6 0 -3.702238 1.861084 0.073558 4 1 0 -4.253419 2.775552 0.345616 5 6 0 -3.720134 -0.557105 -0.049119 6 1 0 -4.248555 -1.503067 0.133813 7 1 0 -2.820763 -0.645743 -0.677599 8 6 0 -2.327329 1.905152 -0.056988 9 1 0 -1.789921 1.177489 -0.684189 10 1 0 -1.788337 2.846202 0.120386 11 6 0 -2.466016 -0.430944 1.654496 12 1 0 -1.954053 -1.355878 1.349751 13 1 0 -3.329301 -0.569982 2.321298 14 6 0 -1.783080 0.771467 1.649191 15 1 0 -0.728153 0.803445 1.338428 16 1 0 -2.101782 1.588082 2.313093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101839 0.000000 3 C 1.397522 2.152077 0.000000 4 H 2.152037 2.445251 1.101847 0.000000 5 C 1.381875 2.151684 2.421365 3.398060 0.000000 6 H 2.153227 2.476573 3.408754 4.283861 1.098881 7 H 2.167619 3.111794 2.761415 3.847691 1.100778 8 C 2.421327 3.398114 1.381795 2.151629 2.828900 9 H 2.761478 3.847690 2.167588 3.111772 2.671675 10 H 3.408664 4.283880 2.153059 2.476357 3.917022 11 C 2.710821 3.436768 3.046474 3.897383 2.119205 12 H 3.399688 4.157565 3.877327 4.833641 2.390380 13 H 2.763691 3.145396 3.331891 3.993734 2.402455 14 C 3.047239 3.899070 2.711651 3.437767 2.898540 15 H 3.876617 4.833948 3.400541 4.159613 3.567678 16 H 3.335776 3.999515 2.766136 3.148109 3.577839 6 7 8 9 10 6 H 0.000000 7 H 1.852562 0.000000 8 C 3.917075 2.671273 0.000000 9 H 3.728189 2.094481 1.100765 0.000000 10 H 4.996899 3.727782 1.098885 1.852552 0.000000 11 C 2.576697 2.368681 2.899268 2.917809 3.681363 12 H 2.600944 2.316382 3.571074 3.252968 4.381356 13 H 2.549660 3.042652 3.575819 3.802144 4.346136 14 C 3.680821 2.915342 2.119551 2.368452 2.577169 15 H 4.377708 3.247080 2.391299 2.314787 2.603934 16 H 4.348919 3.801466 2.401809 3.041306 2.547367 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099644 1.858183 0.000000 14 C 1.382832 2.155109 2.154533 0.000000 15 H 2.154945 2.483070 3.101340 1.100213 0.000000 16 H 2.154735 3.101089 2.482762 1.099635 1.858086 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 1.254735 -0.699394 -0.286272 2 1 0 1.842959 -1.223933 -1.056273 3 6 0 1.255240 0.698127 -0.287047 4 1 0 1.843299 1.221317 -1.058103 5 6 0 0.382966 -1.414318 0.512777 6 1 0 0.271183 -2.498344 0.371597 7 1 0 0.088346 -1.046373 1.507527 8 6 0 0.384588 1.414581 0.511712 9 1 0 0.090343 1.048107 1.507102 10 1 0 0.273766 2.498553 0.369336 11 6 0 -1.455870 -0.691020 -0.253089 12 1 0 -2.001192 -1.242558 0.527237 13 1 0 -1.299412 -1.239373 -1.193327 14 6 0 -1.456164 0.691810 -0.251003 15 1 0 -2.000279 1.240507 0.532156 16 1 0 -1.301981 1.243386 -1.189720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759412 3.8585096 2.4540027 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1987849818 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=879586. SCF Done: E(RAM1) = 0.111654838564 A.U. after 10 cycles Convg = 0.5729D-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 -0.000004605 -0.000060521 -0.000011838 2 1 0.000001044 0.000001357 0.000017630 3 6 -0.000014996 0.000010087 0.000001439 4 1 -0.000003722 0.000001418 -0.000001099 5 6 -0.000019420 0.000099964 -0.000055081 6 1 -0.000005885 0.000018915 0.000008527 7 1 0.000002634 -0.000024581 0.000003767 8 6 -0.000020774 -0.000018357 -0.000066859 9 1 0.000019086 0.000005211 -0.000005827 10 1 -0.000000480 -0.000015547 0.000020104 11 6 0.000000197 -0.000025839 0.000049233 12 1 0.000005881 0.000012818 -0.000018570 13 1 0.000003671 -0.000015299 0.000009050 14 6 0.000057496 0.000012697 0.000063967 15 1 0.000006091 -0.000006297 -0.000000797 16 1 -0.000026219 0.000003974 -0.000013647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099964 RMS 0.000028054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061471 RMS 0.000014360 Search for a saddle point. Step number 31 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 16 17 24 25 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09000 -0.00033 0.00989 0.01075 0.01597 Eigenvalues --- 0.02011 0.02300 0.02341 0.02993 0.03128 Eigenvalues --- 0.03404 0.03578 0.03794 0.04424 0.04578 Eigenvalues --- 0.04791 0.05271 0.05483 0.05913 0.06874 Eigenvalues --- 0.06983 0.07765 0.08204 0.10007 0.10803 Eigenvalues --- 0.10837 0.13234 0.14511 0.38683 0.38724 Eigenvalues --- 0.38750 0.38799 0.40112 0.40565 0.40647 Eigenvalues --- 0.41528 0.41927 0.42316 0.50191 0.56409 Eigenvalues --- 0.59994 0.79719 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D40 D42 1 0.60908 0.55802 0.17634 -0.17377 0.16485 D11 R14 D14 D6 R5 1 -0.16055 -0.14698 -0.14680 0.13845 -0.12235 RFO step: Lambda0=3.884026110D-08 Lambda=-3.35334363D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07913306 RMS(Int)= 0.00342333 Iteration 2 RMS(Cart)= 0.00420726 RMS(Int)= 0.00109094 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00109093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00109093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 0.00000 0.00000 0.00041 0.00041 2.08258 R2 2.64093 -0.00002 0.00000 0.00429 0.00501 2.64594 R3 2.61136 -0.00006 0.00000 0.00708 0.00768 2.61904 R4 2.08219 0.00000 0.00000 -0.00036 -0.00036 2.08183 R5 2.61121 0.00001 0.00000 -0.00331 -0.00315 2.60806 R6 2.07658 -0.00001 0.00000 -0.00059 -0.00059 2.07600 R7 2.08017 0.00000 0.00000 -0.00042 -0.00042 2.07975 R8 4.00472 0.00005 0.00000 0.04306 0.04294 4.04765 R9 2.08014 0.00001 0.00000 0.00015 0.00015 2.08030 R10 2.07659 -0.00001 0.00000 -0.00044 -0.00044 2.07615 R11 4.00537 0.00004 0.00000 -0.01859 -0.01896 3.98641 R12 2.07911 0.00000 0.00000 -0.00046 -0.00046 2.07865 R13 2.07803 0.00000 0.00000 -0.00028 -0.00028 2.07774 R14 2.61317 0.00002 0.00000 -0.00503 -0.00577 2.60740 R15 2.07910 0.00001 0.00000 0.00031 0.00031 2.07941 R16 2.07801 0.00000 0.00000 0.00186 0.00186 2.07987 A1 2.06630 0.00001 0.00000 -0.00419 -0.00437 2.06193 A2 2.08815 0.00001 0.00000 0.00044 0.00032 2.08848 A3 2.11520 -0.00002 0.00000 0.00983 0.00934 2.12454 A4 2.06623 0.00000 0.00000 -0.00171 -0.00149 2.06474 A5 2.11524 -0.00001 0.00000 0.00031 -0.00045 2.11480 A6 2.08817 0.00001 0.00000 0.00252 0.00294 2.09111 A7 2.09468 -0.00002 0.00000 0.01109 0.01128 2.10597 A8 2.11584 0.00002 0.00000 -0.00585 -0.00585 2.10999 A9 1.73336 0.00003 0.00000 0.00344 0.00112 1.73448 A10 2.00272 0.00000 0.00000 0.00161 0.00149 2.00420 A11 1.77419 -0.00002 0.00000 0.00630 0.00770 1.78189 A12 1.55106 -0.00001 0.00000 -0.02929 -0.02911 1.52194 A13 2.11593 0.00001 0.00000 -0.02050 -0.02083 2.09510 A14 2.09452 -0.00001 0.00000 0.01090 0.01165 2.10617 A15 1.73391 0.00002 0.00000 -0.02847 -0.03053 1.70338 A16 2.00271 0.00000 0.00000 0.00864 0.00841 2.01113 A17 1.55052 0.00000 0.00000 0.00333 0.00280 1.55332 A18 1.77437 -0.00003 0.00000 0.02765 0.02922 1.80359 A19 1.57346 0.00001 0.00000 0.01284 0.01494 1.58840 A20 1.58615 0.00000 0.00000 -0.05045 -0.04846 1.53768 A21 1.91872 -0.00002 0.00000 0.01326 0.00809 1.92681 A22 2.01194 0.00000 0.00000 0.00318 0.00297 2.01492 A23 2.09454 -0.00001 0.00000 0.00538 0.00546 2.10000 A24 2.09438 0.00001 0.00000 0.00140 0.00166 2.09604 A25 1.91916 -0.00002 0.00000 -0.00612 -0.01138 1.90778 A26 1.57409 0.00001 0.00000 -0.01187 -0.00974 1.56435 A27 1.58517 0.00001 0.00000 0.03339 0.03573 1.62090 A28 2.09428 0.00000 0.00000 0.00967 0.01014 2.10441 A29 2.09472 0.00000 0.00000 -0.01057 -0.01036 2.08436 A30 2.01180 0.00001 0.00000 -0.00574 -0.00598 2.00582 D1 0.00074 -0.00001 0.00000 0.01569 0.01581 0.01655 D2 2.96558 -0.00001 0.00000 0.02321 0.02269 2.98827 D3 -2.96418 0.00000 0.00000 -0.02367 -0.02274 -2.98692 D4 0.00065 0.00000 0.00000 -0.01615 -0.01586 -0.01520 D5 -0.01125 0.00001 0.00000 -0.04939 -0.04964 -0.06089 D6 2.71669 0.00000 0.00000 -0.02963 -0.02918 2.68751 D7 -1.91957 0.00002 0.00000 -0.06353 -0.06415 -1.98372 D8 2.95150 0.00000 0.00000 -0.00999 -0.01097 2.94053 D9 -0.60374 0.00000 0.00000 0.00977 0.00949 -0.59425 D10 1.04318 0.00001 0.00000 -0.02413 -0.02548 1.01770 D11 0.60382 0.00000 0.00000 -0.04808 -0.04757 0.55624 D12 -2.95166 0.00001 0.00000 -0.04868 -0.04774 -2.99940 D13 -1.04282 -0.00001 0.00000 -0.03004 -0.02852 -1.07134 D14 -2.71672 0.00000 0.00000 -0.04089 -0.04104 -2.75776 D15 0.01099 0.00001 0.00000 -0.04149 -0.04120 -0.03021 D16 1.91983 -0.00002 0.00000 -0.02285 -0.02199 1.89784 D17 -3.03994 -0.00001 0.00000 0.13426 0.13399 -2.90594 D18 1.23121 -0.00001 0.00000 0.13137 0.13143 1.36264 D19 -0.90704 -0.00002 0.00000 0.14871 0.14858 -0.75846 D20 1.08838 0.00001 0.00000 0.11902 0.11882 1.20720 D21 -0.92367 0.00001 0.00000 0.11613 0.11626 -0.80741 D22 -3.06191 0.00000 0.00000 0.13348 0.13340 -2.92850 D23 -0.91966 0.00001 0.00000 0.12331 0.12312 -0.79653 D24 -2.93170 0.00001 0.00000 0.12041 0.12056 -2.81114 D25 1.21324 0.00000 0.00000 0.13776 0.13771 1.35095 D26 0.90218 0.00001 0.00000 0.14840 0.14796 1.05014 D27 3.03517 0.00001 0.00000 0.15239 0.15231 -3.09571 D28 -1.23612 0.00001 0.00000 0.14679 0.14647 -1.08965 D29 -1.21813 -0.00001 0.00000 0.17083 0.17065 -1.04748 D30 0.91485 -0.00001 0.00000 0.17482 0.17500 1.08986 D31 2.92675 0.00000 0.00000 0.16921 0.16916 3.09591 D32 3.05713 0.00000 0.00000 0.15921 0.15888 -3.06718 D33 -1.09307 0.00000 0.00000 0.16319 0.16323 -0.92984 D34 0.91883 0.00000 0.00000 0.15759 0.15738 1.07621 D35 0.00290 -0.00001 0.00000 -0.16914 -0.16934 -0.16644 D36 -1.78322 0.00000 0.00000 -0.15492 -0.15440 -1.93762 D37 1.80320 -0.00002 0.00000 -0.13653 -0.13734 1.66586 D38 1.78806 -0.00001 0.00000 -0.14144 -0.14213 1.64593 D39 0.00194 0.00000 0.00000 -0.12722 -0.12719 -0.12525 D40 -2.69482 -0.00002 0.00000 -0.10883 -0.11013 -2.80495 D41 -1.79816 -0.00001 0.00000 -0.11521 -0.11466 -1.91282 D42 2.69890 0.00000 0.00000 -0.10099 -0.09972 2.59919 D43 0.00214 -0.00001 0.00000 -0.08260 -0.08266 -0.08052 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.300587 0.001800 NO RMS Displacement 0.079162 0.001200 NO Predicted change in Energy=-1.001738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.391633 0.667596 0.101566 2 1 0 -5.460475 0.706870 0.367200 3 6 0 -3.673249 1.869134 0.074828 4 1 0 -4.202062 2.799746 0.335538 5 6 0 -3.763571 -0.560271 -0.035198 6 1 0 -4.305096 -1.492941 0.173930 7 1 0 -2.879398 -0.673944 -0.680600 8 6 0 -2.300976 1.877796 -0.071939 9 1 0 -1.805143 1.093586 -0.664410 10 1 0 -1.731107 2.810310 0.040783 11 6 0 -2.409901 -0.446276 1.620830 12 1 0 -1.841202 -1.307506 1.240288 13 1 0 -3.254220 -0.692064 2.280831 14 6 0 -1.826367 0.802640 1.679877 15 1 0 -0.755835 0.931193 1.460196 16 1 0 -2.260845 1.571993 2.336144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102056 0.000000 3 C 1.400173 2.151864 0.000000 4 H 2.153310 2.442281 1.101659 0.000000 5 C 1.385938 2.155703 2.433572 3.408729 0.000000 6 H 2.163479 2.492272 3.422367 4.296963 1.098570 7 H 2.167572 3.109098 2.769137 3.853375 1.100558 8 C 2.421887 3.397992 1.380126 2.151780 2.843362 9 H 2.730956 3.817751 2.153548 3.107427 2.639430 10 H 3.416624 4.294089 2.158445 2.488496 3.936687 11 C 2.734252 3.493900 3.057334 3.924344 2.141926 12 H 3.420879 4.233099 3.847822 4.823044 2.425021 13 H 2.809195 3.238295 3.406137 4.107956 2.375037 14 C 3.014945 3.865105 2.669188 3.382249 2.924341 15 H 3.890293 4.835141 3.363075 4.078336 3.675206 16 H 3.217379 3.855231 2.682671 3.046001 3.525336 6 7 8 9 10 6 H 0.000000 7 H 1.852995 0.000000 8 C 3.929226 2.686340 0.000000 9 H 3.693603 2.068441 1.100845 0.000000 10 H 5.016086 3.738849 1.098653 1.857396 0.000000 11 C 2.603996 2.359840 2.877263 2.821210 3.682752 12 H 2.691149 2.273558 3.475555 3.065032 4.290378 13 H 2.486922 2.985112 3.612254 3.736685 4.427676 14 C 3.698874 2.976748 2.109520 2.362368 2.593539 15 H 4.486441 3.415991 2.372963 2.375156 2.548915 16 H 4.271762 3.811507 2.427753 3.072436 2.661341 11 12 13 14 15 11 C 0.000000 12 H 1.099976 0.000000 13 H 1.099495 1.859602 0.000000 14 C 1.379779 2.155499 2.152684 0.000000 15 H 2.158508 2.497629 3.090361 1.100374 0.000000 16 H 2.146462 3.109423 2.473015 1.100618 1.855523 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 -1.277046 0.637533 -0.309544 2 1 0 -1.905261 1.107798 -1.083316 3 6 0 -1.214359 -0.760668 -0.269679 4 1 0 -1.782165 -1.330615 -1.022281 5 6 0 -0.456026 1.426717 0.480353 6 1 0 -0.382127 2.508761 0.305491 7 1 0 -0.157382 1.099896 1.487938 8 6 0 -0.314975 -1.412299 0.549609 9 1 0 -0.019870 -0.963844 1.510681 10 1 0 -0.178822 -2.500197 0.479045 11 6 0 1.453278 0.731212 -0.196903 12 1 0 1.953883 1.218505 0.652737 13 1 0 1.323380 1.357533 -1.091183 14 6 0 1.451984 -0.643986 -0.309241 15 1 0 2.047122 -1.262371 0.379404 16 1 0 1.244105 -1.106515 -1.286080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3536348 3.8707252 2.4574214 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2014350082 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=879586. SCF Done: E(RAM1) = 0.112360811233 A.U. after 16 cycles Convg = 0.2386D-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 0.001532403 -0.006030797 -0.002548874 2 1 0.000615584 -0.000435716 0.001452170 3 6 -0.001627017 -0.000882544 -0.000510019 4 1 -0.000090058 0.000002671 -0.000100212 5 6 -0.002096865 0.008503767 -0.000502250 6 1 -0.000357702 0.000975501 -0.000031367 7 1 -0.000026586 -0.000374913 -0.000005819 8 6 -0.001649572 -0.000743430 -0.002136138 9 1 0.002082451 0.000788936 -0.000507029 10 1 -0.000253680 -0.000678651 0.001185136 11 6 -0.000547331 -0.001209524 0.001342345 12 1 0.000110743 0.000233284 0.000668134 13 1 -0.000234309 -0.000093551 -0.000142042 14 6 0.002345229 -0.000110731 0.003504187 15 1 -0.000331515 -0.000181645 -0.001567345 16 1 0.000528223 0.000237342 -0.000100878 ------------------------------------------------------------------- Cartesian Forces: Max 0.008503767 RMS 0.001880065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007747841 RMS 0.001076070 Search for a saddle point. Step number 32 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 18 23 24 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08965 0.00154 0.01032 0.01188 0.01747 Eigenvalues --- 0.01779 0.02020 0.02342 0.02906 0.03069 Eigenvalues --- 0.03397 0.03559 0.03807 0.04437 0.04572 Eigenvalues --- 0.04786 0.05234 0.05475 0.05888 0.06859 Eigenvalues --- 0.06972 0.07729 0.08186 0.09872 0.10849 Eigenvalues --- 0.10880 0.13250 0.14522 0.38683 0.38724 Eigenvalues --- 0.38749 0.38799 0.40116 0.40562 0.40654 Eigenvalues --- 0.41525 0.41929 0.42319 0.50182 0.56495 Eigenvalues --- 0.60063 0.79695 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D42 D9 1 0.60966 0.55854 -0.17427 0.16874 0.16498 D11 D14 R14 D6 R5 1 -0.15864 -0.15000 -0.14864 0.14457 -0.11773 RFO step: Lambda0=8.071536447D-05 Lambda=-1.14686890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04571123 RMS(Int)= 0.00115921 Iteration 2 RMS(Cart)= 0.00140326 RMS(Int)= 0.00036279 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00036279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08258 -0.00026 0.00000 -0.00028 -0.00028 2.08230 R2 2.64594 -0.00155 0.00000 -0.00520 -0.00496 2.64098 R3 2.61904 -0.00775 0.00000 -0.00966 -0.00940 2.60964 R4 2.08183 0.00002 0.00000 0.00006 0.00006 2.08190 R5 2.60806 0.00097 0.00000 0.00446 0.00445 2.61251 R6 2.07600 -0.00066 0.00000 0.00082 0.00082 2.07682 R7 2.07975 0.00002 0.00000 0.00023 0.00023 2.07998 R8 4.04765 0.00199 0.00000 -0.03240 -0.03238 4.01527 R9 2.08030 0.00065 0.00000 0.00018 0.00018 2.08048 R10 2.07615 -0.00059 0.00000 0.00022 0.00022 2.07638 R11 3.98641 0.00169 0.00000 0.01242 0.01224 3.99865 R12 2.07865 -0.00036 0.00000 0.00011 0.00011 2.07876 R13 2.07774 0.00012 0.00000 0.00018 0.00018 2.07792 R14 2.60740 0.00056 0.00000 0.00646 0.00621 2.61361 R15 2.07941 -0.00003 0.00000 -0.00048 -0.00048 2.07893 R16 2.07987 -0.00010 0.00000 -0.00176 -0.00176 2.07811 A1 2.06193 0.00060 0.00000 0.00406 0.00381 2.06574 A2 2.08848 -0.00019 0.00000 -0.00137 -0.00159 2.08689 A3 2.12454 -0.00047 0.00000 -0.00711 -0.00728 2.11726 A4 2.06474 0.00023 0.00000 0.00263 0.00269 2.06743 A5 2.11480 -0.00057 0.00000 -0.00176 -0.00202 2.11278 A6 2.09111 0.00032 0.00000 -0.00176 -0.00161 2.08950 A7 2.10597 -0.00127 0.00000 -0.01392 -0.01389 2.09208 A8 2.10999 0.00072 0.00000 0.00886 0.00867 2.11866 A9 1.73448 0.00231 0.00000 0.01007 0.00932 1.74380 A10 2.00420 0.00023 0.00000 -0.00252 -0.00252 2.00168 A11 1.78189 -0.00106 0.00000 -0.00991 -0.00947 1.77242 A12 1.52194 -0.00037 0.00000 0.02212 0.02208 1.54402 A13 2.09510 0.00067 0.00000 0.01987 0.01961 2.11471 A14 2.10617 0.00002 0.00000 -0.00887 -0.00850 2.09768 A15 1.70338 0.00092 0.00000 0.02564 0.02489 1.72827 A16 2.01113 -0.00056 0.00000 -0.01036 -0.01045 2.00068 A17 1.55332 0.00021 0.00000 0.00293 0.00249 1.55581 A18 1.80359 -0.00145 0.00000 -0.02910 -0.02857 1.77502 A19 1.58840 0.00082 0.00000 -0.00442 -0.00369 1.58471 A20 1.53768 0.00024 0.00000 0.03234 0.03284 1.57052 A21 1.92681 -0.00110 0.00000 -0.00340 -0.00500 1.92181 A22 2.01492 -0.00007 0.00000 -0.00156 -0.00173 2.01318 A23 2.10000 -0.00028 0.00000 -0.00770 -0.00772 2.09229 A24 2.09604 0.00039 0.00000 -0.00012 -0.00010 2.09593 A25 1.90778 -0.00141 0.00000 0.00746 0.00573 1.91351 A26 1.56435 -0.00015 0.00000 -0.00050 0.00012 1.56447 A27 1.62090 0.00070 0.00000 -0.01998 -0.01912 1.60177 A28 2.10441 0.00051 0.00000 -0.00623 -0.00605 2.09837 A29 2.08436 -0.00007 0.00000 0.00630 0.00637 2.09073 A30 2.00582 -0.00002 0.00000 0.00560 0.00545 2.01127 D1 0.01655 -0.00045 0.00000 -0.02566 -0.02560 -0.00904 D2 2.98827 -0.00058 0.00000 -0.03177 -0.03190 2.95637 D3 -2.98692 0.00007 0.00000 0.01122 0.01160 -2.97532 D4 -0.01520 -0.00006 0.00000 0.00511 0.00530 -0.00991 D5 -0.06089 0.00086 0.00000 0.04187 0.04178 -0.01911 D6 2.68751 -0.00004 0.00000 0.01864 0.01874 2.70626 D7 -1.98372 0.00105 0.00000 0.05254 0.05244 -1.93128 D8 2.94053 0.00039 0.00000 0.00485 0.00455 2.94509 D9 -0.59425 -0.00051 0.00000 -0.01838 -0.01848 -0.61273 D10 1.01770 0.00059 0.00000 0.01552 0.01522 1.03292 D11 0.55624 0.00030 0.00000 0.04353 0.04379 0.60003 D12 -2.99940 0.00053 0.00000 0.04294 0.04323 -2.95617 D13 -1.07134 -0.00060 0.00000 0.02177 0.02221 -1.04914 D14 -2.75776 0.00015 0.00000 0.03775 0.03782 -2.71993 D15 -0.03021 0.00039 0.00000 0.03716 0.03726 0.00705 D16 1.89784 -0.00074 0.00000 0.01599 0.01624 1.91408 D17 -2.90594 -0.00065 0.00000 -0.07149 -0.07166 -2.97761 D18 1.36264 -0.00056 0.00000 -0.07018 -0.07028 1.29235 D19 -0.75846 -0.00088 0.00000 -0.08286 -0.08306 -0.84152 D20 1.20720 0.00022 0.00000 -0.05678 -0.05683 1.15037 D21 -0.80741 0.00031 0.00000 -0.05547 -0.05545 -0.86286 D22 -2.92850 0.00000 0.00000 -0.06814 -0.06822 -2.99672 D23 -0.79653 0.00011 0.00000 -0.05848 -0.05843 -0.85496 D24 -2.81114 0.00020 0.00000 -0.05716 -0.05705 -2.86819 D25 1.35095 -0.00011 0.00000 -0.06984 -0.06982 1.28113 D26 1.05014 -0.00042 0.00000 -0.08520 -0.08529 0.96485 D27 -3.09571 -0.00024 0.00000 -0.09054 -0.09055 3.09693 D28 -1.08965 -0.00026 0.00000 -0.08528 -0.08531 -1.17497 D29 -1.04748 -0.00119 0.00000 -0.10717 -0.10725 -1.15473 D30 1.08986 -0.00100 0.00000 -0.11251 -0.11251 0.97735 D31 3.09591 -0.00102 0.00000 -0.10725 -0.10727 2.98864 D32 -3.06718 -0.00052 0.00000 -0.09446 -0.09460 3.12140 D33 -0.92984 -0.00033 0.00000 -0.09980 -0.09987 -1.02971 D34 1.07621 -0.00035 0.00000 -0.09454 -0.09463 0.98158 D35 -0.16644 -0.00029 0.00000 0.09490 0.09465 -0.07179 D36 -1.93762 0.00060 0.00000 0.09348 0.09356 -1.84406 D37 1.66586 -0.00041 0.00000 0.07807 0.07772 1.74358 D38 1.64593 -0.00016 0.00000 0.08286 0.08254 1.72847 D39 -0.12525 0.00074 0.00000 0.08144 0.08146 -0.04379 D40 -2.80495 -0.00027 0.00000 0.06602 0.06561 -2.73934 D41 -1.91282 -0.00006 0.00000 0.05671 0.05679 -1.85604 D42 2.59919 0.00083 0.00000 0.05529 0.05570 2.65489 D43 -0.08052 -0.00018 0.00000 0.03988 0.03985 -0.04066 Item Value Threshold Converged? Maximum Force 0.007748 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.173538 0.001800 NO RMS Displacement 0.045656 0.001200 NO Predicted change in Energy=-6.449778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.392970 0.655826 0.082553 2 1 0 -5.458370 0.671001 0.363432 3 6 0 -3.693499 1.865624 0.066162 4 1 0 -4.235497 2.788897 0.326030 5 6 0 -3.737900 -0.553598 -0.040859 6 1 0 -4.276440 -1.490581 0.158764 7 1 0 -2.849313 -0.661560 -0.681367 8 6 0 -2.317306 1.892007 -0.062869 9 1 0 -1.788414 1.147927 -0.678244 10 1 0 -1.765004 2.827915 0.099419 11 6 0 -2.442462 -0.441050 1.639590 12 1 0 -1.900792 -1.336744 1.301357 13 1 0 -3.294283 -0.630685 2.308570 14 6 0 -1.800785 0.783904 1.664196 15 1 0 -0.739029 0.858629 1.386064 16 1 0 -2.169013 1.580351 2.327064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101907 0.000000 3 C 1.397548 2.151804 0.000000 4 H 2.152689 2.445874 1.101693 0.000000 5 C 1.380961 2.150141 2.421995 3.399189 0.000000 6 H 2.150918 2.472101 3.407713 4.282941 1.099004 7 H 2.168399 3.110385 2.767329 3.852533 1.100678 8 C 2.420263 3.396891 1.382480 2.152931 2.828349 9 H 2.757660 3.844623 2.167621 3.112807 2.664947 10 H 3.409466 4.285199 2.155505 2.481171 3.917477 11 C 2.726166 3.458458 3.059659 3.920838 2.124790 12 H 3.415665 4.191312 3.872294 4.839734 2.406206 13 H 2.795957 3.187667 3.379249 4.063237 2.392186 14 C 3.039312 3.883640 2.702998 3.426151 2.906636 15 H 3.884784 4.832510 3.388963 4.132178 3.608839 16 H 3.292197 3.937339 2.741736 3.120109 3.552775 6 7 8 9 10 6 H 0.000000 7 H 1.851968 0.000000 8 C 3.915256 2.680723 0.000000 9 H 3.721905 2.097561 1.100940 0.000000 10 H 4.996022 3.736547 1.098771 1.851396 0.000000 11 C 2.580277 2.366641 2.890880 2.885304 3.676575 12 H 2.640622 2.299295 3.529791 3.178842 4.336758 13 H 2.515097 3.023023 3.597525 3.788425 4.379607 14 C 3.683540 2.947955 2.115996 2.370589 2.574449 15 H 4.420217 3.322430 2.378704 2.333724 2.566353 16 H 4.309686 3.813087 2.414726 3.060021 2.584965 11 12 13 14 15 11 C 0.000000 12 H 1.100034 0.000000 13 H 1.099588 1.858712 0.000000 14 C 1.383064 2.153787 2.155647 0.000000 15 H 2.157573 2.485262 3.098127 1.100121 0.000000 16 H 2.152547 3.103782 2.480979 1.099689 1.857746 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 -1.259890 0.688668 -0.293760 2 1 0 -1.849735 1.200350 -1.071232 3 6 0 -1.253447 -0.708770 -0.277530 4 1 0 -1.844755 -1.245275 -1.036639 5 6 0 -0.395672 1.419535 0.497451 6 1 0 -0.287891 2.501225 0.335768 7 1 0 -0.106390 1.073711 1.501549 8 6 0 -0.371415 -1.408578 0.524678 9 1 0 -0.070061 -1.023513 1.511076 10 1 0 -0.255108 -2.494252 0.401863 11 6 0 1.465439 0.693569 -0.226409 12 1 0 1.999327 1.205815 0.587620 13 1 0 1.336017 1.280667 -1.147092 14 6 0 1.449474 -0.688465 -0.277345 15 1 0 2.002989 -1.276641 0.469607 16 1 0 1.268678 -1.197839 -1.235033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3789213 3.8522995 2.4515601 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1786298946 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=879586. SCF Done: E(RAM1) = 0.111739316050 A.U. after 14 cycles Convg = 0.3473D-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 -0.000342130 0.000497796 0.000206914 2 1 -0.000049129 0.000079664 0.000077181 3 6 0.000809425 -0.000077218 -0.000183370 4 1 0.000057637 -0.000009056 0.000087412 5 6 0.000360028 -0.000902171 -0.000310964 6 1 0.000104064 -0.000107764 -0.000053734 7 1 0.000073808 0.000235380 0.000069520 8 6 -0.000603058 0.000051462 -0.000088500 9 1 0.000014766 -0.000025604 0.000076676 10 1 -0.000267146 0.000147753 0.000151361 11 6 0.000058374 0.000574919 0.000182142 12 1 -0.000125700 -0.000117952 0.000111888 13 1 -0.000107715 0.000118230 -0.000152622 14 6 -0.000191945 -0.000395493 0.000046600 15 1 -0.000000444 -0.000212476 -0.000267125 16 1 0.000209163 0.000142528 0.000046624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902171 RMS 0.000273589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000773047 RMS 0.000147436 Search for a saddle point. Step number 33 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 17 24 25 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09026 0.00128 0.01055 0.01091 0.01716 Eigenvalues --- 0.01990 0.02169 0.02318 0.02956 0.03036 Eigenvalues --- 0.03386 0.03575 0.03792 0.04462 0.04573 Eigenvalues --- 0.04782 0.05248 0.05530 0.05910 0.06873 Eigenvalues --- 0.06978 0.07735 0.08174 0.09982 0.10812 Eigenvalues --- 0.10831 0.13303 0.14524 0.38683 0.38725 Eigenvalues --- 0.38750 0.38799 0.40117 0.40576 0.40658 Eigenvalues --- 0.41518 0.41930 0.42321 0.50131 0.56553 Eigenvalues --- 0.60158 0.79947 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D9 D42 1 0.61411 0.55679 -0.17514 0.17452 0.16079 D11 R14 D6 D14 R5 1 -0.15642 -0.14740 0.14691 -0.14574 -0.12125 RFO step: Lambda0=2.347477349D-07 Lambda=-2.16822624D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04070122 RMS(Int)= 0.00089030 Iteration 2 RMS(Cart)= 0.00110594 RMS(Int)= 0.00028649 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00028649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08230 0.00007 0.00000 0.00003 0.00003 2.08233 R2 2.64098 0.00007 0.00000 -0.00017 0.00001 2.64099 R3 2.60964 0.00069 0.00000 0.00483 0.00483 2.61447 R4 2.08190 -0.00002 0.00000 0.00050 0.00050 2.08240 R5 2.61251 -0.00077 0.00000 -0.00275 -0.00256 2.60995 R6 2.07682 0.00003 0.00000 -0.00040 -0.00040 2.07642 R7 2.07998 0.00000 0.00000 0.00001 0.00001 2.07999 R8 4.01527 -0.00009 0.00000 -0.01710 -0.01717 3.99810 R9 2.08048 -0.00002 0.00000 -0.00045 -0.00045 2.08002 R10 2.07638 0.00001 0.00000 0.00029 0.00029 2.07666 R11 3.99865 -0.00002 0.00000 0.00162 0.00157 4.00022 R12 2.07876 0.00000 0.00000 0.00052 0.00052 2.07928 R13 2.07792 -0.00003 0.00000 -0.00008 -0.00008 2.07784 R14 2.61361 -0.00038 0.00000 -0.00088 -0.00106 2.61255 R15 2.07893 0.00005 0.00000 0.00074 0.00074 2.07967 R16 2.07811 0.00006 0.00000 -0.00009 -0.00009 2.07802 A1 2.06574 -0.00003 0.00000 -0.00038 -0.00030 2.06544 A2 2.08689 0.00012 0.00000 0.00239 0.00251 2.08939 A3 2.11726 -0.00009 0.00000 -0.00262 -0.00286 2.11440 A4 2.06743 -0.00002 0.00000 -0.00223 -0.00224 2.06519 A5 2.11278 0.00013 0.00000 0.00428 0.00424 2.11702 A6 2.08950 -0.00011 0.00000 -0.00249 -0.00247 2.08703 A7 2.09208 0.00011 0.00000 0.00254 0.00268 2.09476 A8 2.11866 -0.00005 0.00000 -0.00473 -0.00475 2.11391 A9 1.74380 -0.00031 0.00000 -0.01582 -0.01639 1.72740 A10 2.00168 0.00001 0.00000 0.00340 0.00334 2.00502 A11 1.77242 0.00007 0.00000 0.00326 0.00365 1.77607 A12 1.54402 0.00009 0.00000 0.01038 0.01036 1.55438 A13 2.11471 0.00000 0.00000 -0.00020 -0.00014 2.11457 A14 2.09768 -0.00010 0.00000 -0.00598 -0.00594 2.09174 A15 1.72827 -0.00005 0.00000 0.00348 0.00291 1.73117 A16 2.00068 0.00011 0.00000 0.00611 0.00608 2.00675 A17 1.55581 0.00000 0.00000 -0.00350 -0.00347 1.55234 A18 1.77502 0.00002 0.00000 0.00061 0.00102 1.77604 A19 1.58471 -0.00016 0.00000 -0.01493 -0.01446 1.57025 A20 1.57052 -0.00002 0.00000 0.01417 0.01480 1.58533 A21 1.92181 0.00010 0.00000 0.00051 -0.00086 1.92095 A22 2.01318 -0.00004 0.00000 -0.00309 -0.00308 2.01010 A23 2.09229 0.00003 0.00000 0.00252 0.00264 2.09493 A24 2.09593 0.00003 0.00000 0.00041 0.00041 2.09634 A25 1.91351 0.00005 0.00000 0.00674 0.00543 1.91893 A26 1.56447 0.00006 0.00000 0.01165 0.01231 1.57677 A27 1.60177 -0.00015 0.00000 -0.01862 -0.01815 1.58363 A28 2.09837 -0.00013 0.00000 -0.00730 -0.00732 2.09105 A29 2.09073 0.00012 0.00000 0.00638 0.00654 2.09727 A30 2.01127 0.00002 0.00000 0.00085 0.00085 2.01212 D1 -0.00904 0.00003 0.00000 0.01443 0.01442 0.00538 D2 2.95637 0.00002 0.00000 0.01127 0.01107 2.96744 D3 -2.97532 0.00002 0.00000 0.01821 0.01838 -2.95695 D4 -0.00991 0.00001 0.00000 0.01505 0.01502 0.00511 D5 -0.01911 -0.00003 0.00000 0.00956 0.00949 -0.00961 D6 2.70626 0.00015 0.00000 0.01379 0.01388 2.72014 D7 -1.93128 0.00005 0.00000 0.01523 0.01501 -1.91627 D8 2.94509 -0.00004 0.00000 0.00546 0.00520 2.95029 D9 -0.61273 0.00014 0.00000 0.00969 0.00959 -0.60314 D10 1.03292 0.00004 0.00000 0.01112 0.01072 1.04363 D11 0.60003 -0.00006 0.00000 0.00067 0.00076 0.60080 D12 -2.95617 0.00001 0.00000 0.00185 0.00214 -2.95403 D13 -1.04914 -0.00003 0.00000 0.00271 0.00311 -1.04602 D14 -2.71993 -0.00007 0.00000 -0.00249 -0.00260 -2.72254 D15 0.00705 0.00000 0.00000 -0.00130 -0.00122 0.00582 D16 1.91408 -0.00004 0.00000 -0.00045 -0.00025 1.91383 D17 -2.97761 -0.00007 0.00000 -0.07315 -0.07310 -3.05070 D18 1.29235 -0.00003 0.00000 -0.07019 -0.07001 1.22234 D19 -0.84152 -0.00008 0.00000 -0.07688 -0.07673 -0.91825 D20 1.15037 -0.00009 0.00000 -0.07131 -0.07135 1.07902 D21 -0.86286 -0.00006 0.00000 -0.06835 -0.06827 -0.93113 D22 -2.99672 -0.00010 0.00000 -0.07504 -0.07499 -3.07171 D23 -0.85496 -0.00013 0.00000 -0.07721 -0.07729 -0.93226 D24 -2.86819 -0.00009 0.00000 -0.07424 -0.07421 -2.94240 D25 1.28113 -0.00014 0.00000 -0.08094 -0.08093 1.20020 D26 0.96485 0.00001 0.00000 -0.07095 -0.07094 0.89391 D27 3.09693 -0.00009 0.00000 -0.07254 -0.07243 3.02449 D28 -1.17497 -0.00007 0.00000 -0.07147 -0.07147 -1.24644 D29 -1.15473 0.00002 0.00000 -0.07041 -0.07041 -1.22514 D30 0.97735 -0.00009 0.00000 -0.07200 -0.07190 0.90544 D31 2.98864 -0.00007 0.00000 -0.07093 -0.07094 2.91770 D32 3.12140 -0.00010 0.00000 -0.07594 -0.07594 3.04546 D33 -1.02971 -0.00020 0.00000 -0.07753 -0.07744 -1.10715 D34 0.98158 -0.00018 0.00000 -0.07645 -0.07648 0.90511 D35 -0.07179 0.00022 0.00000 0.08662 0.08678 0.01499 D36 -1.84406 0.00016 0.00000 0.07104 0.07131 -1.77275 D37 1.74358 0.00013 0.00000 0.07098 0.07091 1.81448 D38 1.72847 0.00010 0.00000 0.06942 0.06933 1.79781 D39 -0.04379 0.00005 0.00000 0.05384 0.05385 0.01007 D40 -2.73934 0.00002 0.00000 0.05378 0.05345 -2.68588 D41 -1.85604 0.00015 0.00000 0.06823 0.06848 -1.78756 D42 2.65489 0.00010 0.00000 0.05265 0.05300 2.70789 D43 -0.04066 0.00007 0.00000 0.05260 0.05260 0.01194 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.145660 0.001800 NO RMS Displacement 0.040690 0.001200 NO Predicted change in Energy=-1.228559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.388614 0.641836 0.076956 2 1 0 -5.455648 0.644011 0.352035 3 6 0 -3.700950 1.858501 0.077140 4 1 0 -4.252150 2.770610 0.357404 5 6 0 -3.715930 -0.560321 -0.051228 6 1 0 -4.243056 -1.507268 0.129825 7 1 0 -2.815467 -0.644208 -0.678631 8 6 0 -2.327125 1.906136 -0.056429 9 1 0 -1.790705 1.180196 -0.686355 10 1 0 -1.792608 2.849492 0.122460 11 6 0 -2.472148 -0.426039 1.654988 12 1 0 -1.964587 -1.355833 1.357420 13 1 0 -3.339627 -0.558223 2.317567 14 6 0 -1.782455 0.772109 1.646002 15 1 0 -0.728076 0.794054 1.331465 16 1 0 -2.091933 1.592808 2.309244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101923 0.000000 3 C 1.397553 2.151632 0.000000 4 H 2.151500 2.443534 1.101958 0.000000 5 C 1.383516 2.153986 2.422272 3.398472 0.000000 6 H 2.154677 2.479468 3.409554 4.283937 1.098795 7 H 2.167859 3.113252 2.760221 3.846870 1.100685 8 C 2.421979 3.398155 1.381124 2.150417 2.830586 9 H 2.760726 3.846759 2.166116 3.110878 2.671943 10 H 3.408087 4.281905 2.150787 2.471996 3.918693 11 C 2.702477 3.426947 3.036228 3.882099 2.115702 12 H 3.392075 4.147009 3.871178 4.822914 2.384183 13 H 2.749700 3.128294 3.315211 3.969391 2.398498 14 C 3.044822 3.896551 2.705956 3.428394 2.897289 15 H 3.872532 4.830294 3.397699 4.156280 3.559978 16 H 3.340988 4.005679 2.764384 3.140610 3.584014 6 7 8 9 10 6 H 0.000000 7 H 1.853776 0.000000 8 C 3.918777 2.670181 0.000000 9 H 3.728624 2.092521 1.100701 0.000000 10 H 4.998610 3.727455 1.098922 1.854921 0.000000 11 C 2.575129 2.368806 2.896381 2.919973 3.679608 12 H 2.592555 2.318601 3.573632 3.261700 4.386280 13 H 2.550114 3.042916 3.568485 3.800632 4.338695 14 C 3.680884 2.911526 2.116827 2.367803 2.576199 15 H 4.369795 3.235164 2.391639 2.312981 2.611464 16 H 4.357484 3.801992 2.397895 3.038848 2.539856 11 12 13 14 15 11 C 0.000000 12 H 1.100310 0.000000 13 H 1.099546 1.857094 0.000000 14 C 1.382503 2.155130 2.155358 0.000000 15 H 2.152924 2.480251 3.101814 1.100514 0.000000 16 H 2.156005 3.101076 2.486714 1.099643 1.858539 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 1.260715 -0.685797 -0.285749 2 1 0 1.853845 -1.203000 -1.057067 3 6 0 1.242919 0.711640 -0.288668 4 1 0 1.818663 1.240266 -1.065446 5 6 0 0.397147 -1.410762 0.515994 6 1 0 0.297990 -2.496136 0.376416 7 1 0 0.099007 -1.042493 1.509471 8 6 0 0.368083 1.419671 0.511869 9 1 0 0.081585 1.049955 1.508248 10 1 0 0.247513 2.502208 0.366250 11 6 0 -1.441542 -0.706608 -0.258333 12 1 0 -1.982975 -1.271677 0.515120 13 1 0 -1.270861 -1.248275 -1.199856 14 6 0 -1.462484 0.675693 -0.247390 15 1 0 -2.013999 1.208233 0.542143 16 1 0 -1.319797 1.237890 -1.181623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3708297 3.8730490 2.4602159 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.2509704002 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=879586. SCF Done: E(RAM1) = 0.111672781888 A.U. after 16 cycles Convg = 0.5485D-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 0.000696702 -0.000564842 -0.000108495 2 1 0.000124767 -0.000179657 -0.000106403 3 6 -0.001827364 -0.000372672 0.000079784 4 1 -0.000103677 0.000041705 -0.000218055 5 6 -0.000454160 0.001806433 0.000468459 6 1 0.000007699 0.000056290 -0.000080636 7 1 -0.000079046 -0.000211559 -0.000148897 8 6 0.000872854 -0.000350511 0.000286821 9 1 0.000245718 0.000250230 -0.000166835 10 1 0.000321623 -0.000182144 -0.000087435 11 6 -0.000850380 -0.001321446 -0.000290357 12 1 0.000230332 0.000015771 0.000093205 13 1 0.000123400 0.000097846 0.000417891 14 6 0.000763720 0.000940780 -0.000442001 15 1 0.000002459 0.000128842 0.000225681 16 1 -0.000074647 -0.000155068 0.000077273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001827364 RMS 0.000540751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001445962 RMS 0.000289146 Search for a saddle point. Step number 34 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 16 17 24 25 27 28 29 30 31 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09019 0.00164 0.01034 0.01104 0.01729 Eigenvalues --- 0.02018 0.02186 0.02301 0.02954 0.03122 Eigenvalues --- 0.03390 0.03586 0.03797 0.04472 0.04576 Eigenvalues --- 0.04796 0.05259 0.05569 0.05907 0.06871 Eigenvalues --- 0.06972 0.07756 0.08130 0.10038 0.10806 Eigenvalues --- 0.10824 0.13429 0.14514 0.38683 0.38729 Eigenvalues --- 0.38750 0.38799 0.40119 0.40586 0.40658 Eigenvalues --- 0.41518 0.41936 0.42324 0.50243 0.56571 Eigenvalues --- 0.60562 0.80018 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D40 D42 1 0.61570 0.55780 0.17477 -0.17472 0.15941 D11 R14 D6 D14 R5 1 -0.15618 -0.14758 0.14231 -0.13995 -0.12441 RFO step: Lambda0=2.436996369D-06 Lambda=-4.27996538D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00728609 RMS(Int)= 0.00002773 Iteration 2 RMS(Cart)= 0.00003456 RMS(Int)= 0.00000693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08233 -0.00015 0.00000 -0.00017 -0.00017 2.08216 R2 2.64099 -0.00064 0.00000 -0.00024 -0.00023 2.64076 R3 2.61447 -0.00126 0.00000 -0.00324 -0.00324 2.61122 R4 2.08240 0.00003 0.00000 -0.00024 -0.00024 2.08216 R5 2.60995 0.00145 0.00000 0.00173 0.00174 2.61168 R6 2.07642 -0.00007 0.00000 0.00019 0.00019 2.07661 R7 2.07999 0.00004 0.00000 0.00019 0.00019 2.08019 R8 3.99810 0.00013 0.00000 0.00705 0.00705 4.00515 R9 2.08002 0.00005 0.00000 0.00014 0.00014 2.08016 R10 2.07666 -0.00001 0.00000 -0.00005 -0.00005 2.07661 R11 4.00022 -0.00006 0.00000 0.00507 0.00507 4.00530 R12 2.07928 0.00007 0.00000 -0.00020 -0.00020 2.07908 R13 2.07784 0.00014 0.00000 0.00023 0.00023 2.07807 R14 2.61255 0.00101 0.00000 0.00131 0.00130 2.61386 R15 2.07967 -0.00006 0.00000 -0.00058 -0.00058 2.07909 R16 2.07802 -0.00005 0.00000 -0.00002 -0.00002 2.07801 A1 2.06544 0.00012 0.00000 0.00106 0.00106 2.06650 A2 2.08939 -0.00024 0.00000 -0.00127 -0.00127 2.08812 A3 2.11440 0.00013 0.00000 0.00063 0.00062 2.11501 A4 2.06519 0.00010 0.00000 0.00132 0.00132 2.06650 A5 2.11702 -0.00033 0.00000 -0.00249 -0.00248 2.11453 A6 2.08703 0.00023 0.00000 0.00153 0.00152 2.08855 A7 2.09476 -0.00022 0.00000 -0.00028 -0.00028 2.09449 A8 2.11391 0.00012 0.00000 0.00283 0.00283 2.11674 A9 1.72740 0.00069 0.00000 0.00669 0.00668 1.73408 A10 2.00502 -0.00004 0.00000 -0.00316 -0.00316 2.00186 A11 1.77607 -0.00023 0.00000 -0.00260 -0.00260 1.77347 A12 1.55438 -0.00015 0.00000 -0.00292 -0.00293 1.55145 A13 2.11457 0.00003 0.00000 0.00206 0.00206 2.11663 A14 2.09174 0.00014 0.00000 0.00327 0.00327 2.09500 A15 1.73117 0.00028 0.00000 0.00384 0.00382 1.73500 A16 2.00675 -0.00022 0.00000 -0.00503 -0.00504 2.00171 A17 1.55234 -0.00005 0.00000 -0.00238 -0.00238 1.54996 A18 1.77604 -0.00016 0.00000 -0.00283 -0.00283 1.77322 A19 1.57025 0.00036 0.00000 0.00422 0.00422 1.57447 A20 1.58533 0.00028 0.00000 0.00170 0.00172 1.58704 A21 1.92095 -0.00039 0.00000 -0.00279 -0.00282 1.91813 A22 2.01010 0.00010 0.00000 0.00245 0.00245 2.01255 A23 2.09493 -0.00009 0.00000 -0.00090 -0.00090 2.09403 A24 2.09634 -0.00009 0.00000 -0.00254 -0.00254 2.09380 A25 1.91893 -0.00014 0.00000 0.00008 0.00006 1.91900 A26 1.57677 -0.00004 0.00000 -0.00312 -0.00310 1.57367 A27 1.58363 0.00026 0.00000 0.00222 0.00223 1.58585 A28 2.09105 0.00019 0.00000 0.00335 0.00334 2.09439 A29 2.09727 -0.00020 0.00000 -0.00301 -0.00300 2.09427 A30 2.01212 -0.00002 0.00000 -0.00001 0.00000 2.01212 D1 0.00538 -0.00004 0.00000 -0.00564 -0.00564 -0.00026 D2 2.96744 0.00000 0.00000 -0.00317 -0.00318 2.96427 D3 -2.95695 -0.00007 0.00000 -0.00814 -0.00814 -2.96508 D4 0.00511 -0.00003 0.00000 -0.00567 -0.00568 -0.00056 D5 -0.00961 0.00011 0.00000 -0.00128 -0.00128 -0.01089 D6 2.72014 -0.00027 0.00000 -0.00373 -0.00373 2.71641 D7 -1.91627 0.00000 0.00000 -0.00248 -0.00248 -1.91875 D8 2.95029 0.00017 0.00000 0.00150 0.00149 2.95178 D9 -0.60314 -0.00020 0.00000 -0.00096 -0.00097 -0.60411 D10 1.04363 0.00007 0.00000 0.00029 0.00029 1.04392 D11 0.60080 0.00018 0.00000 0.00391 0.00392 0.60471 D12 -2.95403 0.00000 0.00000 0.00358 0.00359 -2.95044 D13 -1.04602 0.00005 0.00000 0.00393 0.00394 -1.04209 D14 -2.72254 0.00020 0.00000 0.00638 0.00638 -2.71616 D15 0.00582 0.00003 0.00000 0.00605 0.00605 0.01187 D16 1.91383 0.00007 0.00000 0.00640 0.00640 1.92023 D17 -3.05070 -0.00005 0.00000 0.01096 0.01097 -3.03974 D18 1.22234 -0.00015 0.00000 0.00843 0.00843 1.23077 D19 -0.91825 -0.00008 0.00000 0.01115 0.01116 -0.90709 D20 1.07902 0.00001 0.00000 0.00974 0.00975 1.08877 D21 -0.93113 -0.00009 0.00000 0.00721 0.00721 -0.92391 D22 -3.07171 -0.00002 0.00000 0.00994 0.00994 -3.06177 D23 -0.93226 0.00010 0.00000 0.01383 0.01383 -0.91842 D24 -2.94240 0.00000 0.00000 0.01130 0.01130 -2.93110 D25 1.20020 0.00006 0.00000 0.01403 0.01403 1.21423 D26 0.89391 -0.00017 0.00000 0.00855 0.00856 0.90248 D27 3.02449 -0.00001 0.00000 0.01087 0.01088 3.03537 D28 -1.24644 -0.00003 0.00000 0.01084 0.01084 -1.23559 D29 -1.22514 -0.00022 0.00000 0.00659 0.00660 -1.21854 D30 0.90544 -0.00006 0.00000 0.00891 0.00891 0.91436 D31 2.91770 -0.00008 0.00000 0.00888 0.00888 2.92658 D32 3.04546 0.00003 0.00000 0.01249 0.01249 3.05795 D33 -1.10715 0.00019 0.00000 0.01481 0.01481 -1.09234 D34 0.90511 0.00017 0.00000 0.01478 0.01477 0.91988 D35 0.01499 -0.00019 0.00000 -0.01237 -0.01235 0.00263 D36 -1.77275 -0.00014 0.00000 -0.01018 -0.01016 -1.78291 D37 1.81448 -0.00006 0.00000 -0.01103 -0.01102 1.80346 D38 1.79781 -0.00005 0.00000 -0.00938 -0.00937 1.78843 D39 0.01007 0.00000 0.00000 -0.00719 -0.00718 0.00288 D40 -2.68588 0.00008 0.00000 -0.00804 -0.00804 -2.69393 D41 -1.78756 -0.00023 0.00000 -0.01132 -0.01131 -1.79887 D42 2.70789 -0.00019 0.00000 -0.00913 -0.00912 2.69877 D43 0.01194 -0.00010 0.00000 -0.00998 -0.00998 0.00196 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.025125 0.001800 NO RMS Displacement 0.007286 0.001200 NO Predicted change in Energy=-2.025942D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.390814 0.645196 0.076934 2 1 0 -5.457909 0.647466 0.351406 3 6 0 -3.702934 1.861589 0.072900 4 1 0 -4.254128 2.776283 0.344109 5 6 0 -3.720209 -0.556357 -0.049284 6 1 0 -4.248471 -1.502393 0.133815 7 1 0 -2.821167 -0.645821 -0.678135 8 6 0 -2.327673 1.904832 -0.056847 9 1 0 -1.789655 1.177190 -0.683564 10 1 0 -1.787719 2.845238 0.121058 11 6 0 -2.465828 -0.431475 1.654517 12 1 0 -1.953184 -1.356055 1.349896 13 1 0 -3.328574 -0.570346 2.322093 14 6 0 -1.782904 0.771360 1.649258 15 1 0 -0.728167 0.803742 1.337920 16 1 0 -2.101741 1.587412 2.313786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101831 0.000000 3 C 1.397429 2.152115 0.000000 4 H 2.152115 2.445610 1.101832 0.000000 5 C 1.381800 2.151591 2.421093 3.397988 0.000000 6 H 2.153053 2.476283 3.408474 4.283845 1.098895 7 H 2.168097 3.112065 2.762005 3.848267 1.100787 8 C 2.420977 3.397943 1.382044 2.152073 2.827837 9 H 2.761775 3.848098 2.168243 3.112369 2.671055 10 H 3.408553 4.284105 2.153586 2.477434 3.915914 11 C 2.711744 3.437260 3.047964 3.899346 2.119435 12 H 3.401100 4.158627 3.878863 4.835512 2.391569 13 H 2.765255 3.146544 3.333665 3.996123 2.403539 14 C 3.047838 3.899414 2.712936 3.439488 2.898453 15 H 3.876881 4.834056 3.401258 4.160647 3.567425 16 H 3.336336 3.999788 2.767772 3.150526 3.577609 6 7 8 9 10 6 H 0.000000 7 H 1.852073 0.000000 8 C 3.915992 2.671210 0.000000 9 H 3.727472 2.094616 1.100773 0.000000 10 H 4.995734 3.727495 1.098892 1.851973 0.000000 11 C 2.576279 2.369277 2.899342 2.917470 3.680784 12 H 2.601656 2.317485 3.571072 3.252542 4.380443 13 H 2.550192 3.043768 3.575984 3.802121 4.345688 14 C 3.680427 2.916016 2.119511 2.367868 2.576119 15 H 4.377290 3.247516 2.390857 2.313572 2.602135 16 H 4.348289 3.802170 2.402437 3.041346 2.547311 11 12 13 14 15 11 C 0.000000 12 H 1.100203 0.000000 13 H 1.099670 1.858549 0.000000 14 C 1.383194 2.155112 2.154525 0.000000 15 H 2.155333 2.483049 3.101425 1.100205 0.000000 16 H 2.154785 3.100831 2.482159 1.099634 1.858268 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 1.254582 -0.700271 -0.286305 2 1 0 1.841940 -1.225586 -1.056427 3 6 0 1.256769 0.697156 -0.286858 4 1 0 1.845965 1.220020 -1.057245 5 6 0 0.381995 -1.414015 0.512777 6 1 0 0.269085 -2.497937 0.371589 7 1 0 0.087677 -1.046669 1.507848 8 6 0 0.385565 1.413819 0.511542 9 1 0 0.090179 1.047946 1.506823 10 1 0 0.274423 2.497793 0.369369 11 6 0 -1.456939 -0.690189 -0.252992 12 1 0 -2.003233 -1.240600 0.527429 13 1 0 -1.301588 -1.238297 -1.193586 14 6 0 -1.455928 0.693003 -0.251122 15 1 0 -1.999052 1.242441 0.532195 16 1 0 -1.301662 1.243860 -1.190247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774590 3.8561052 2.4534550 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1921273262 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=879586. SCF Done: E(RAM1) = 0.111655479556 A.U. after 12 cycles Convg = 0.8023D-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 -0.000033866 0.000027888 -0.000016138 2 1 -0.000010469 0.000009936 -0.000002654 3 6 0.000287561 -0.000014524 0.000036178 4 1 0.000031913 -0.000002803 -0.000000311 5 6 0.000081236 -0.000204767 0.000066614 6 1 -0.000035431 0.000006678 0.000023402 7 1 0.000002131 0.000066311 0.000024029 8 6 -0.000053329 0.000022035 0.000061765 9 1 -0.000079159 -0.000024896 -0.000043258 10 1 -0.000082437 0.000042363 0.000000685 11 6 0.000134673 0.000329287 -0.000023226 12 1 -0.000065177 0.000004274 -0.000049202 13 1 0.000009116 -0.000052253 -0.000056190 14 6 -0.000181026 -0.000201371 -0.000018939 15 1 0.000002812 -0.000026143 0.000039316 16 1 -0.000008548 0.000017985 -0.000042071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329287 RMS 0.000090112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000261479 RMS 0.000052220 Search for a saddle point. Step number 35 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 16 17 24 25 27 28 29 30 31 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09142 0.00191 0.00880 0.01021 0.01718 Eigenvalues --- 0.02032 0.02200 0.02424 0.02977 0.03125 Eigenvalues --- 0.03424 0.03631 0.03830 0.04536 0.04623 Eigenvalues --- 0.04828 0.05283 0.05649 0.06000 0.06879 Eigenvalues --- 0.07052 0.07789 0.08196 0.10131 0.10820 Eigenvalues --- 0.10826 0.13776 0.14531 0.38684 0.38737 Eigenvalues --- 0.38751 0.38800 0.40132 0.40596 0.40678 Eigenvalues --- 0.41536 0.41939 0.42330 0.50638 0.56663 Eigenvalues --- 0.60643 0.80197 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D9 D11 1 0.61256 0.55502 -0.18127 0.17196 -0.16563 D42 R14 D14 D6 R5 1 0.15823 -0.14826 -0.14516 0.13928 -0.12375 RFO step: Lambda0=2.801475649D-09 Lambda=-1.65117093D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123046 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00001 0.00000 0.00002 0.00002 2.08218 R2 2.64076 0.00006 0.00000 0.00009 0.00009 2.64085 R3 2.61122 0.00005 0.00000 0.00010 0.00010 2.61133 R4 2.08216 -0.00002 0.00000 0.00002 0.00002 2.08218 R5 2.61168 -0.00025 0.00000 -0.00034 -0.00034 2.61134 R6 2.07661 0.00002 0.00000 -0.00002 -0.00002 2.07659 R7 2.08019 -0.00002 0.00000 -0.00004 -0.00004 2.08015 R8 4.00515 -0.00013 0.00000 -0.00047 -0.00047 4.00468 R9 2.08016 0.00000 0.00000 -0.00002 -0.00002 2.08014 R10 2.07661 0.00000 0.00000 -0.00001 -0.00001 2.07659 R11 4.00530 -0.00004 0.00000 -0.00043 -0.00043 4.00487 R12 2.07908 -0.00002 0.00000 0.00003 0.00003 2.07911 R13 2.07807 -0.00003 0.00000 -0.00006 -0.00006 2.07801 R14 2.61386 -0.00026 0.00000 -0.00053 -0.00054 2.61332 R15 2.07909 -0.00001 0.00000 0.00002 0.00002 2.07910 R16 2.07801 -0.00001 0.00000 0.00000 0.00000 2.07801 A1 2.06650 0.00000 0.00000 -0.00017 -0.00017 2.06633 A2 2.08812 0.00002 0.00000 0.00009 0.00009 2.08821 A3 2.11501 -0.00002 0.00000 0.00005 0.00005 2.11506 A4 2.06650 -0.00001 0.00000 -0.00016 -0.00016 2.06634 A5 2.11453 0.00007 0.00000 0.00057 0.00057 2.11510 A6 2.08855 -0.00006 0.00000 -0.00038 -0.00038 2.08817 A7 2.09449 0.00002 0.00000 -0.00016 -0.00016 2.09433 A8 2.11674 -0.00003 0.00000 -0.00061 -0.00061 2.11613 A9 1.73408 -0.00010 0.00000 -0.00030 -0.00030 1.73378 A10 2.00186 0.00003 0.00000 0.00080 0.00080 2.00266 A11 1.77347 0.00005 0.00000 0.00051 0.00051 1.77399 A12 1.55145 0.00002 0.00000 -0.00030 -0.00030 1.55115 A13 2.11663 -0.00003 0.00000 -0.00046 -0.00046 2.11617 A14 2.09500 -0.00003 0.00000 -0.00065 -0.00065 2.09435 A15 1.73500 -0.00008 0.00000 -0.00115 -0.00115 1.73385 A16 2.00171 0.00005 0.00000 0.00092 0.00092 2.00263 A17 1.54996 0.00006 0.00000 0.00111 0.00111 1.55107 A18 1.77322 0.00006 0.00000 0.00070 0.00070 1.77392 A19 1.57447 -0.00007 0.00000 -0.00065 -0.00065 1.57382 A20 1.58704 -0.00006 0.00000 -0.00117 -0.00117 1.58587 A21 1.91813 0.00008 0.00000 0.00070 0.00070 1.91883 A22 2.01255 -0.00003 0.00000 -0.00060 -0.00060 2.01195 A23 2.09403 0.00002 0.00000 0.00021 0.00021 2.09424 A24 2.09380 0.00003 0.00000 0.00078 0.00078 2.09457 A25 1.91900 0.00002 0.00000 -0.00011 -0.00011 1.91888 A26 1.57367 0.00002 0.00000 0.00018 0.00018 1.57385 A27 1.58585 -0.00004 0.00000 -0.00011 -0.00011 1.58574 A28 2.09439 -0.00002 0.00000 -0.00015 -0.00015 2.09424 A29 2.09427 0.00002 0.00000 0.00031 0.00031 2.09458 A30 2.01212 0.00000 0.00000 -0.00015 -0.00015 2.01196 D1 -0.00026 0.00001 0.00000 0.00010 0.00010 -0.00015 D2 2.96427 0.00001 0.00000 0.00023 0.00023 2.96449 D3 -2.96508 0.00002 0.00000 0.00034 0.00034 -2.96475 D4 -0.00056 0.00003 0.00000 0.00046 0.00046 -0.00010 D5 -0.01089 -0.00001 0.00000 -0.00012 -0.00012 -0.01100 D6 2.71641 0.00004 0.00000 0.00019 0.00019 2.71659 D7 -1.91875 -0.00001 0.00000 -0.00048 -0.00048 -1.91923 D8 2.95178 -0.00003 0.00000 -0.00038 -0.00038 2.95141 D9 -0.60411 0.00002 0.00000 -0.00007 -0.00007 -0.60418 D10 1.04392 -0.00002 0.00000 -0.00074 -0.00074 1.04318 D11 0.60471 0.00001 0.00000 -0.00031 -0.00031 0.60440 D12 -2.95044 -0.00002 0.00000 -0.00065 -0.00065 -2.95109 D13 -1.04209 -0.00001 0.00000 -0.00081 -0.00081 -1.04290 D14 -2.71616 0.00002 0.00000 -0.00016 -0.00016 -2.71631 D15 0.01187 -0.00001 0.00000 -0.00050 -0.00050 0.01138 D16 1.92023 0.00000 0.00000 -0.00066 -0.00066 1.91957 D17 -3.03974 0.00001 0.00000 0.00201 0.00201 -3.03772 D18 1.23077 0.00004 0.00000 0.00264 0.00264 1.23341 D19 -0.90709 0.00002 0.00000 0.00213 0.00213 -0.90496 D20 1.08877 0.00001 0.00000 0.00212 0.00212 1.09088 D21 -0.92391 0.00004 0.00000 0.00274 0.00274 -0.92117 D22 -3.06177 0.00001 0.00000 0.00223 0.00223 -3.05954 D23 -0.91842 -0.00003 0.00000 0.00132 0.00132 -0.91710 D24 -2.93110 0.00000 0.00000 0.00194 0.00194 -2.92916 D25 1.21423 -0.00002 0.00000 0.00143 0.00143 1.21566 D26 0.90248 0.00001 0.00000 0.00197 0.00197 0.90445 D27 3.03537 0.00000 0.00000 0.00186 0.00186 3.03723 D28 -1.23559 0.00000 0.00000 0.00171 0.00171 -1.23388 D29 -1.21854 0.00004 0.00000 0.00233 0.00233 -1.21621 D30 0.91436 0.00003 0.00000 0.00222 0.00222 0.91658 D31 2.92658 0.00003 0.00000 0.00206 0.00207 2.92864 D32 3.05795 -0.00003 0.00000 0.00110 0.00110 3.05905 D33 -1.09234 -0.00004 0.00000 0.00099 0.00099 -1.09135 D34 0.91988 -0.00004 0.00000 0.00084 0.00084 0.92072 D35 0.00263 0.00001 0.00000 -0.00237 -0.00237 0.00027 D36 -1.78291 -0.00002 0.00000 -0.00244 -0.00244 -1.78536 D37 1.80346 -0.00001 0.00000 -0.00243 -0.00243 1.80103 D38 1.78843 -0.00001 0.00000 -0.00261 -0.00261 1.78582 D39 0.00288 -0.00004 0.00000 -0.00269 -0.00269 0.00019 D40 -2.69393 -0.00003 0.00000 -0.00267 -0.00267 -2.69660 D41 -1.79887 0.00002 0.00000 -0.00176 -0.00176 -1.80063 D42 2.69877 -0.00001 0.00000 -0.00184 -0.00184 2.69693 D43 0.00196 0.00000 0.00000 -0.00182 -0.00182 0.00014 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004721 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-8.241903D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.390545 0.645194 0.077315 2 1 0 -5.457561 0.648260 0.352122 3 6 0 -3.701942 1.861234 0.073109 4 1 0 -4.252659 2.776136 0.344618 5 6 0 -3.720671 -0.556834 -0.048849 6 1 0 -4.249550 -1.502414 0.134769 7 1 0 -2.821846 -0.646288 -0.677972 8 6 0 -2.326920 1.904484 -0.057244 9 1 0 -1.789609 1.176563 -0.684230 10 1 0 -1.787562 2.845323 0.120136 11 6 0 -2.465372 -0.431312 1.653918 12 1 0 -1.952225 -1.355158 1.347866 13 1 0 -3.328125 -0.572347 2.320976 14 6 0 -1.783746 0.771937 1.649703 15 1 0 -0.728506 0.805150 1.340125 16 1 0 -2.104239 1.587935 2.313500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397477 2.152058 0.000000 4 H 2.152063 2.445343 1.101841 0.000000 5 C 1.381854 2.151701 2.421214 3.398017 0.000000 6 H 2.152999 2.476274 3.408490 4.283695 1.098886 7 H 2.167764 3.111904 2.761586 3.847844 1.100765 8 C 2.421253 3.398029 1.381864 2.151684 2.828551 9 H 2.761733 3.847987 2.167799 3.111877 2.671587 10 H 3.408507 4.283667 2.153020 2.476264 3.916649 11 C 2.711242 3.437055 3.046938 3.898254 2.119185 12 H 3.400164 4.158434 3.877072 4.833849 2.390718 13 H 2.764988 3.146549 3.333911 3.996635 2.402166 14 C 3.046944 3.898196 2.711400 3.437382 2.898687 15 H 3.876958 4.833708 3.400289 4.158783 3.568935 16 H 3.334138 3.996844 2.765267 3.147067 3.576811 6 7 8 9 10 6 H 0.000000 7 H 1.852523 0.000000 8 C 3.916674 2.671459 0.000000 9 H 3.728135 2.094836 1.100764 0.000000 10 H 4.996441 3.728011 1.098885 1.852503 0.000000 11 C 2.576502 2.368755 2.898826 2.916994 3.680795 12 H 2.602113 2.315763 3.569313 3.250457 4.379323 13 H 2.548245 3.042282 3.576735 3.802233 4.347125 14 C 3.680746 2.916691 2.119285 2.368755 2.576532 15 H 4.378982 3.249840 2.390837 2.315578 2.602360 16 H 4.347354 3.802055 2.402128 3.042138 2.547971 11 12 13 14 15 11 C 0.000000 12 H 1.100217 0.000000 13 H 1.099636 1.858181 0.000000 14 C 1.382910 2.155000 2.154719 0.000000 15 H 2.154996 2.482836 3.101223 1.100215 0.000000 16 H 2.154722 3.101186 2.482895 1.099634 1.858186 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 -1.254866 0.699114 -0.286614 2 1 0 -1.842641 1.223248 -1.057235 3 6 0 -1.255322 -0.698363 -0.286637 4 1 0 -1.843556 -1.222095 -1.057182 5 6 0 -0.383269 1.414325 0.512332 6 1 0 -0.271569 2.498260 0.370353 7 1 0 -0.089073 1.047265 1.507520 8 6 0 -0.384132 -1.414227 0.512184 9 1 0 -0.089717 -1.047571 1.507456 10 1 0 -0.272954 -2.498181 0.369948 11 6 0 1.456145 0.691092 -0.252150 12 1 0 2.001098 1.241028 0.529563 13 1 0 1.300983 1.241008 -1.191680 14 6 0 1.455849 -0.691819 -0.251994 15 1 0 2.000414 -1.241808 0.529948 16 1 0 1.300584 -1.241887 -1.191415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763860 3.8583684 2.4541104 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1994652730 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=879586. SCF Done: E(RAM1) = 0.111654649598 A.U. after 17 cycles Convg = 0.3860D-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 0.000002519 0.000024804 0.000001559 2 1 -0.000002585 -0.000000299 -0.000004878 3 6 -0.000005105 -0.000003145 0.000005998 4 1 -0.000001673 0.000000861 0.000003321 5 6 0.000003265 -0.000010889 -0.000001839 6 1 0.000004310 -0.000003725 0.000003813 7 1 0.000001293 -0.000000861 -0.000000418 8 6 0.000001211 -0.000007864 0.000000895 9 1 -0.000002447 -0.000003664 0.000001513 10 1 0.000001384 0.000001989 -0.000001229 11 6 -0.000008504 -0.000012707 -0.000006730 12 1 0.000004004 -0.000001206 -0.000000328 13 1 -0.000000261 0.000002901 0.000002346 14 6 0.000002756 0.000016570 -0.000006529 15 1 0.000003600 -0.000002615 0.000001864 16 1 -0.000003766 -0.000000152 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024804 RMS 0.000005933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017668 RMS 0.000003025 Search for a saddle point. Step number 36 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 16 17 24 25 27 28 29 30 31 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09096 0.00157 0.00949 0.01122 0.01692 Eigenvalues --- 0.01971 0.02094 0.02439 0.03008 0.03122 Eigenvalues --- 0.03420 0.03620 0.03870 0.04525 0.04612 Eigenvalues --- 0.04817 0.05296 0.05647 0.06022 0.06878 Eigenvalues --- 0.07043 0.07776 0.08201 0.10152 0.10817 Eigenvalues --- 0.10828 0.13824 0.14545 0.38684 0.38741 Eigenvalues --- 0.38751 0.38800 0.40137 0.40596 0.40686 Eigenvalues --- 0.41530 0.41938 0.42331 0.50680 0.56745 Eigenvalues --- 0.60653 0.80320 Eigenvectors required to have negative eigenvalues: R8 R11 D9 D11 D42 1 0.61038 0.55619 0.17163 -0.16929 0.16876 D40 R14 D14 D6 R5 1 -0.16837 -0.15025 -0.14641 0.13935 -0.12589 RFO step: Lambda0=1.119821152D-09 Lambda=-1.42164054D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018928 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64085 -0.00001 0.00000 0.00000 0.00000 2.64085 R3 2.61133 0.00002 0.00000 0.00004 0.00004 2.61137 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61134 0.00000 0.00000 0.00001 0.00001 2.61136 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 2.08015 0.00000 0.00000 0.00000 0.00000 2.08014 R8 4.00468 0.00000 0.00000 0.00010 0.00010 4.00478 R9 2.08014 0.00000 0.00000 0.00000 0.00000 2.08014 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R11 4.00487 -0.00001 0.00000 -0.00009 -0.00009 4.00477 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61332 0.00001 0.00000 0.00004 0.00004 2.61336 R15 2.07910 0.00000 0.00000 0.00000 0.00000 2.07911 R16 2.07801 0.00000 0.00000 0.00001 0.00001 2.07801 A1 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A2 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A3 2.11506 0.00000 0.00000 -0.00001 -0.00001 2.11505 A4 2.06634 0.00000 0.00000 0.00002 0.00002 2.06636 A5 2.11510 0.00000 0.00000 -0.00007 -0.00007 2.11504 A6 2.08817 0.00000 0.00000 0.00005 0.00005 2.08821 A7 2.09433 0.00000 0.00000 0.00004 0.00004 2.09437 A8 2.11613 0.00000 0.00000 0.00001 0.00001 2.11614 A9 1.73378 0.00000 0.00000 0.00003 0.00003 1.73382 A10 2.00266 0.00000 0.00000 -0.00002 -0.00002 2.00264 A11 1.77399 0.00000 0.00000 -0.00006 -0.00006 1.77393 A12 1.55115 0.00000 0.00000 -0.00006 -0.00006 1.55109 A13 2.11617 0.00000 0.00000 -0.00002 -0.00002 2.11615 A14 2.09435 0.00000 0.00000 0.00000 0.00000 2.09436 A15 1.73385 0.00000 0.00000 -0.00006 -0.00006 1.73378 A16 2.00263 0.00000 0.00000 0.00003 0.00003 2.00266 A17 1.55107 0.00000 0.00000 0.00004 0.00004 1.55110 A18 1.77392 0.00000 0.00000 0.00001 0.00001 1.77393 A19 1.57382 0.00000 0.00000 0.00010 0.00010 1.57393 A20 1.58587 0.00000 0.00000 -0.00015 -0.00015 1.58573 A21 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A22 2.01195 0.00000 0.00000 0.00004 0.00004 2.01199 A23 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A24 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A25 1.91888 0.00000 0.00000 -0.00006 -0.00006 1.91883 A26 1.57385 0.00000 0.00000 0.00001 0.00001 1.57387 A27 1.58574 0.00000 0.00000 0.00009 0.00009 1.58583 A28 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A29 2.09458 0.00000 0.00000 -0.00004 -0.00004 2.09454 A30 2.01196 0.00000 0.00000 0.00003 0.00003 2.01200 D1 -0.00015 0.00000 0.00000 0.00023 0.00023 0.00007 D2 2.96449 0.00000 0.00000 0.00020 0.00020 2.96470 D3 -2.96475 0.00000 0.00000 0.00013 0.00013 -2.96461 D4 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D5 -0.01100 0.00000 0.00000 -0.00024 -0.00024 -0.01124 D6 2.71659 0.00000 0.00000 -0.00015 -0.00015 2.71645 D7 -1.91923 0.00000 0.00000 -0.00020 -0.00020 -1.91943 D8 2.95141 0.00000 0.00000 -0.00015 -0.00015 2.95126 D9 -0.60418 0.00000 0.00000 -0.00005 -0.00005 -0.60424 D10 1.04318 0.00000 0.00000 -0.00011 -0.00011 1.04307 D11 0.60440 0.00000 0.00000 -0.00023 -0.00023 0.60417 D12 -2.95109 0.00000 0.00000 -0.00021 -0.00021 -2.95130 D13 -1.04290 0.00000 0.00000 -0.00023 -0.00023 -1.04313 D14 -2.71631 0.00000 0.00000 -0.00026 -0.00026 -2.71657 D15 0.01138 0.00000 0.00000 -0.00023 -0.00023 0.01114 D16 1.91957 0.00000 0.00000 -0.00025 -0.00025 1.91932 D17 -3.03772 0.00000 0.00000 0.00025 0.00025 -3.03747 D18 1.23341 0.00000 0.00000 0.00021 0.00021 1.23362 D19 -0.90496 0.00000 0.00000 0.00030 0.00030 -0.90467 D20 1.09088 0.00000 0.00000 0.00022 0.00022 1.09111 D21 -0.92117 0.00000 0.00000 0.00018 0.00018 -0.92099 D22 -3.05954 0.00000 0.00000 0.00027 0.00027 -3.05927 D23 -0.91710 0.00000 0.00000 0.00026 0.00026 -0.91684 D24 -2.92916 0.00000 0.00000 0.00022 0.00022 -2.92894 D25 1.21566 0.00000 0.00000 0.00030 0.00030 1.21596 D26 0.90445 0.00000 0.00000 0.00042 0.00042 0.90487 D27 3.03723 0.00000 0.00000 0.00041 0.00041 3.03765 D28 -1.23388 0.00000 0.00000 0.00045 0.00045 -1.23343 D29 -1.21621 0.00000 0.00000 0.00045 0.00045 -1.21576 D30 0.91658 0.00000 0.00000 0.00044 0.00044 0.91701 D31 2.92864 0.00000 0.00000 0.00047 0.00047 2.92912 D32 3.05905 0.00000 0.00000 0.00041 0.00041 3.05946 D33 -1.09135 0.00000 0.00000 0.00040 0.00040 -1.09095 D34 0.92072 0.00000 0.00000 0.00043 0.00043 0.92115 D35 0.00027 0.00000 0.00000 -0.00038 -0.00038 -0.00011 D36 -1.78536 0.00000 0.00000 -0.00036 -0.00036 -1.78572 D37 1.80103 0.00000 0.00000 -0.00033 -0.00033 1.80070 D38 1.78582 0.00000 0.00000 -0.00025 -0.00025 1.78557 D39 0.00019 0.00000 0.00000 -0.00023 -0.00023 -0.00003 D40 -2.69660 0.00000 0.00000 -0.00020 -0.00020 -2.69680 D41 -1.80063 0.00000 0.00000 -0.00019 -0.00019 -1.80081 D42 2.69693 0.00000 0.00000 -0.00017 -0.00017 2.69677 D43 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000718 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-6.548292D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1192 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3921 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6456 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.184 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3926 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1866 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6432 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9963 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.2453 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3385 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.744 -DE/DX = 0.0 ! ! A11 A(6,5,11) 101.6421 -DE/DX = 0.0 ! ! A12 A(7,5,11) 88.8746 -DE/DX = 0.0 ! ! A13 A(3,8,9) 121.2478 -DE/DX = 0.0 ! ! A14 A(3,8,10) 119.9976 -DE/DX = 0.0 ! ! A15 A(3,8,14) 99.342 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7423 -DE/DX = 0.0 ! ! A17 A(9,8,14) 88.8695 -DE/DX = 0.0 ! ! A18 A(10,8,14) 101.6382 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.1734 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.8638 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.941 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2762 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9913 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0103 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.9439 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.1752 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.8563 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9912 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0107 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.277 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0088 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 169.853 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.8675 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0057 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6304 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 155.6493 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -109.9639 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.1031 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -34.6171 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 59.7697 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 34.6298 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -169.0852 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) -59.7537 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -155.6333 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 0.6518 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) 109.9833 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) -174.0488 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) 70.6689 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) -51.8505 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) 62.503 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) -52.7793 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) -175.2988 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -52.546 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) -167.8282 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 69.6523 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) 51.8211 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 174.0207 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -70.6963 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.6837 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 52.5159 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 167.799 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 175.2706 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -62.5298 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 52.7532 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0153 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -102.2935 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 103.1916 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.3199 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.0111 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -154.5038 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -103.1683 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 154.5229 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 0.0081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.390545 0.645194 0.077315 2 1 0 -5.457561 0.648260 0.352122 3 6 0 -3.701942 1.861234 0.073109 4 1 0 -4.252659 2.776136 0.344618 5 6 0 -3.720671 -0.556834 -0.048849 6 1 0 -4.249550 -1.502414 0.134769 7 1 0 -2.821846 -0.646288 -0.677972 8 6 0 -2.326920 1.904484 -0.057244 9 1 0 -1.789609 1.176563 -0.684230 10 1 0 -1.787562 2.845323 0.120136 11 6 0 -2.465372 -0.431312 1.653918 12 1 0 -1.952225 -1.355158 1.347866 13 1 0 -3.328125 -0.572347 2.320976 14 6 0 -1.783746 0.771937 1.649703 15 1 0 -0.728506 0.805150 1.340125 16 1 0 -2.104239 1.587935 2.313500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397477 2.152058 0.000000 4 H 2.152063 2.445343 1.101841 0.000000 5 C 1.381854 2.151701 2.421214 3.398017 0.000000 6 H 2.152999 2.476274 3.408490 4.283695 1.098886 7 H 2.167764 3.111904 2.761586 3.847844 1.100765 8 C 2.421253 3.398029 1.381864 2.151684 2.828551 9 H 2.761733 3.847987 2.167799 3.111877 2.671587 10 H 3.408507 4.283667 2.153020 2.476264 3.916649 11 C 2.711242 3.437055 3.046938 3.898254 2.119185 12 H 3.400164 4.158434 3.877072 4.833849 2.390718 13 H 2.764988 3.146549 3.333911 3.996635 2.402166 14 C 3.046944 3.898196 2.711400 3.437382 2.898687 15 H 3.876958 4.833708 3.400289 4.158783 3.568935 16 H 3.334138 3.996844 2.765267 3.147067 3.576811 6 7 8 9 10 6 H 0.000000 7 H 1.852523 0.000000 8 C 3.916674 2.671459 0.000000 9 H 3.728135 2.094836 1.100764 0.000000 10 H 4.996441 3.728011 1.098885 1.852503 0.000000 11 C 2.576502 2.368755 2.898826 2.916994 3.680795 12 H 2.602113 2.315763 3.569313 3.250457 4.379323 13 H 2.548245 3.042282 3.576735 3.802233 4.347125 14 C 3.680746 2.916691 2.119285 2.368755 2.576532 15 H 4.378982 3.249840 2.390837 2.315578 2.602360 16 H 4.347354 3.802055 2.402128 3.042138 2.547971 11 12 13 14 15 11 C 0.000000 12 H 1.100217 0.000000 13 H 1.099636 1.858181 0.000000 14 C 1.382910 2.155000 2.154719 0.000000 15 H 2.154996 2.482836 3.101223 1.100215 0.000000 16 H 2.154722 3.101186 2.482895 1.099634 1.858186 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 -1.254866 0.699114 -0.286614 2 1 0 -1.842641 1.223248 -1.057235 3 6 0 -1.255322 -0.698363 -0.286637 4 1 0 -1.843556 -1.222095 -1.057182 5 6 0 -0.383269 1.414325 0.512332 6 1 0 -0.271569 2.498260 0.370353 7 1 0 -0.089073 1.047265 1.507520 8 6 0 -0.384132 -1.414227 0.512184 9 1 0 -0.089717 -1.047571 1.507456 10 1 0 -0.272954 -2.498181 0.369948 11 6 0 1.456145 0.691092 -0.252150 12 1 0 2.001098 1.241028 0.529563 13 1 0 1.300983 1.241008 -1.191680 14 6 0 1.455849 -0.691819 -0.251994 15 1 0 2.000414 -1.241808 0.529948 16 1 0 1.300584 -1.241887 -1.191415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763860 3.8583684 2.4541104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17080 -1.10553 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -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 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165120 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165126 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878545 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169129 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897619 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890073 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890072 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897620 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212116 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895378 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892000 0.000000 0.000000 0.000000 14 C 0.000000 4.212145 0.000000 0.000000 15 H 0.000000 0.000000 0.895385 0.000000 16 H 0.000000 0.000000 0.000000 0.891994 Mulliken atomic charges: 1 1 C -0.165120 2 H 0.121461 3 C -0.165126 4 H 0.121455 5 C -0.169129 6 H 0.102381 7 H 0.109927 8 C -0.169139 9 H 0.109928 10 H 0.102380 11 C -0.212116 12 H 0.104622 13 H 0.108000 14 C -0.212145 15 H 0.104615 16 H 0.108006 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 3 C -0.043671 5 C 0.043179 8 C 0.043170 11 C 0.000506 14 C 0.000476 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0001 Z= 0.1266 Tot= 0.5605 N-N= 1.421994652730D+02 E-N=-2.403665660603D+02 KE=-2.140088894783D+01 1|1|UNPC-CHWS-106|FTS|RAM1|ZDO|C6H10|YY2809|07-Nov-2011|0||# opt=(calc fc,ts,noeigen) freq am1 geom=connectivity||transition_opt_am1||0,1|C,- 4.3905447987,0.6451943187,0.0773154094|H,-5.4575614584,0.6482597333,0. 3521221139|C,-3.7019418077,1.8612335144,0.0731086028|H,-4.2526591455,2 .7761361342,0.3446176655|C,-3.7206708571,-0.5568343854,-0.0488486277|H ,-4.2495502483,-1.5024144803,0.1347693625|H,-2.8218459855,-0.646288024 3,-0.6779720393|C,-2.3269195969,1.9044841724,-0.0572442246|H,-1.789609 1934,1.1765632424,-0.6842297868|H,-1.7875618536,2.8453226592,0.1201362 506|C,-2.4653721757,-0.4313121984,1.6539179048|H,-1.95222478,-1.355157 7973,1.3478663777|H,-3.3281246185,-0.5723465296,2.3209763336|C,-1.7837 460126,0.7719372634,1.6497028576|H,-0.7285060798,0.8051496988,1.340124 7685|H,-2.1042392684,1.5879350285,2.3135004114||Version=IA32W-G09RevB. 01|State=1-A|HF=0.1116546|RMSD=3.860e-009|RMSF=5.933e-006|Dipole=0.176 4312,-0.0996613,0.0869932|PG=C01 [X(C6H10)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 07 18:33:22 2011. 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; ------------------ transition_opt_am1 ------------------ Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\Exercise\transition_opt_am1.chk Charge = 0 Multiplicity = 1 C,0,-4.3905447987,0.6451943187,0.0773154094 H,0,-5.4575614584,0.6482597333,0.3521221139 C,0,-3.7019418077,1.8612335144,0.0731086028 H,0,-4.2526591455,2.7761361342,0.3446176655 C,0,-3.7206708571,-0.5568343854,-0.0488486277 H,0,-4.2495502483,-1.5024144803,0.1347693625 H,0,-2.8218459855,-0.6462880243,-0.6779720393 C,0,-2.3269195969,1.9044841724,-0.0572442246 H,0,-1.7896091934,1.1765632424,-0.6842297868 H,0,-1.7875618536,2.8453226592,0.1201362506 C,0,-2.4653721757,-0.4313121984,1.6539179048 H,0,-1.95222478,-1.3551577973,1.3478663777 H,0,-3.3281246185,-0.5723465296,2.3209763336 C,0,-1.7837460126,0.7719372634,1.6497028576 H,0,-0.7285060798,0.8051496988,1.3401247685 H,0,-2.1042392684,1.5879350285,2.3135004114 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0989 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1008 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1192 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1193 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3921 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6456 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 121.184 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3926 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.1866 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.6432 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9963 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.2453 calculate D2E/DX2 analytically ! ! A9 A(1,5,11) 99.3385 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 114.744 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 101.6421 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 88.8746 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 121.2478 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 119.9976 calculate D2E/DX2 analytically ! ! A15 A(3,8,14) 99.342 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7423 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 88.8695 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 101.6382 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 90.1734 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 90.8638 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.941 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2762 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9913 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0103 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.9439 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.1752 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.8563 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.9912 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.0107 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.277 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0088 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 169.853 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -169.8675 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -0.0057 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -0.6304 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 155.6493 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,11) -109.9639 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 169.1031 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -34.6171 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,11) 59.7697 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 34.6298 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -169.0852 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,14) -59.7537 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -155.6333 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 0.6518 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,14) 109.9833 calculate D2E/DX2 analytically ! ! D17 D(1,5,11,12) -174.0488 calculate D2E/DX2 analytically ! ! D18 D(1,5,11,13) 70.6689 calculate D2E/DX2 analytically ! ! D19 D(1,5,11,14) -51.8505 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) 62.503 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) -52.7793 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) -175.2988 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) -52.546 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) -167.8282 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) 69.6523 calculate D2E/DX2 analytically ! ! D26 D(3,8,14,11) 51.8211 calculate D2E/DX2 analytically ! ! D27 D(3,8,14,15) 174.0207 calculate D2E/DX2 analytically ! ! D28 D(3,8,14,16) -70.6963 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -69.6837 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 52.5159 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 167.799 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 175.2706 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -62.5298 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) 52.7532 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0153 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -102.2935 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 103.1916 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 102.3199 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 0.0111 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -154.5038 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -103.1683 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 154.5229 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 0.0081 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 -4.390545 0.645194 0.077315 2 1 0 -5.457561 0.648260 0.352122 3 6 0 -3.701942 1.861234 0.073109 4 1 0 -4.252659 2.776136 0.344618 5 6 0 -3.720671 -0.556834 -0.048849 6 1 0 -4.249550 -1.502414 0.134769 7 1 0 -2.821846 -0.646288 -0.677972 8 6 0 -2.326920 1.904484 -0.057244 9 1 0 -1.789609 1.176563 -0.684230 10 1 0 -1.787562 2.845323 0.120136 11 6 0 -2.465372 -0.431312 1.653918 12 1 0 -1.952225 -1.355158 1.347866 13 1 0 -3.328125 -0.572347 2.320976 14 6 0 -1.783746 0.771937 1.649703 15 1 0 -0.728506 0.805150 1.340125 16 1 0 -2.104239 1.587935 2.313500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.397477 2.152058 0.000000 4 H 2.152063 2.445343 1.101841 0.000000 5 C 1.381854 2.151701 2.421214 3.398017 0.000000 6 H 2.152999 2.476274 3.408490 4.283695 1.098886 7 H 2.167764 3.111904 2.761586 3.847844 1.100765 8 C 2.421253 3.398029 1.381864 2.151684 2.828551 9 H 2.761733 3.847987 2.167799 3.111877 2.671587 10 H 3.408507 4.283667 2.153020 2.476264 3.916649 11 C 2.711242 3.437055 3.046938 3.898254 2.119185 12 H 3.400164 4.158434 3.877072 4.833849 2.390718 13 H 2.764988 3.146549 3.333911 3.996635 2.402166 14 C 3.046944 3.898196 2.711400 3.437382 2.898687 15 H 3.876958 4.833708 3.400289 4.158783 3.568935 16 H 3.334138 3.996844 2.765267 3.147067 3.576811 6 7 8 9 10 6 H 0.000000 7 H 1.852523 0.000000 8 C 3.916674 2.671459 0.000000 9 H 3.728135 2.094836 1.100764 0.000000 10 H 4.996441 3.728011 1.098885 1.852503 0.000000 11 C 2.576502 2.368755 2.898826 2.916994 3.680795 12 H 2.602113 2.315763 3.569313 3.250457 4.379323 13 H 2.548245 3.042282 3.576735 3.802233 4.347125 14 C 3.680746 2.916691 2.119285 2.368755 2.576532 15 H 4.378982 3.249840 2.390837 2.315578 2.602360 16 H 4.347354 3.802055 2.402128 3.042138 2.547971 11 12 13 14 15 11 C 0.000000 12 H 1.100217 0.000000 13 H 1.099636 1.858181 0.000000 14 C 1.382910 2.155000 2.154719 0.000000 15 H 2.154996 2.482836 3.101223 1.100215 0.000000 16 H 2.154722 3.101186 2.482895 1.099634 1.858186 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 -1.254866 0.699114 -0.286614 2 1 0 -1.842641 1.223248 -1.057235 3 6 0 -1.255322 -0.698363 -0.286637 4 1 0 -1.843556 -1.222095 -1.057182 5 6 0 -0.383269 1.414325 0.512332 6 1 0 -0.271569 2.498260 0.370353 7 1 0 -0.089073 1.047265 1.507520 8 6 0 -0.384132 -1.414227 0.512184 9 1 0 -0.089717 -1.047571 1.507456 10 1 0 -0.272954 -2.498181 0.369948 11 6 0 1.456145 0.691092 -0.252150 12 1 0 2.001098 1.241028 0.529563 13 1 0 1.300983 1.241008 -1.191680 14 6 0 1.455849 -0.691819 -0.251994 15 1 0 2.000414 -1.241808 0.529948 16 1 0 1.300584 -1.241887 -1.191415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763860 3.8583684 2.4541104 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 142.1994652730 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: \\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\Exercise\transition_opt_am1.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=879586. SCF Done: E(RAM1) = 0.111654649598 A.U. after 2 cycles Convg = 0.3076D-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=803058. 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=3.35D-09 Max=2.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36475 -1.17080 -1.10553 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -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 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165120 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878539 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165126 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878545 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169129 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897619 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890073 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169139 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890072 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897620 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212116 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895378 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892000 0.000000 0.000000 0.000000 14 C 0.000000 4.212145 0.000000 0.000000 15 H 0.000000 0.000000 0.895385 0.000000 16 H 0.000000 0.000000 0.000000 0.891994 Mulliken atomic charges: 1 1 C -0.165120 2 H 0.121461 3 C -0.165126 4 H 0.121455 5 C -0.169129 6 H 0.102381 7 H 0.109927 8 C -0.169139 9 H 0.109928 10 H 0.102380 11 C -0.212116 12 H 0.104622 13 H 0.108000 14 C -0.212145 15 H 0.104615 16 H 0.108006 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043660 3 C -0.043671 5 C 0.043179 8 C 0.043170 11 C 0.000506 14 C 0.000476 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168945 2 H 0.101529 3 C -0.168932 4 H 0.101521 5 C -0.032799 6 H 0.067326 7 H 0.044894 8 C -0.032803 9 H 0.044897 10 H 0.067320 11 C -0.129054 12 H 0.064625 13 H 0.052425 14 C -0.129091 15 H 0.064609 16 H 0.052440 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067416 2 H 0.000000 3 C -0.067411 4 H 0.000000 5 C 0.079421 6 H 0.000000 7 H 0.000000 8 C 0.079414 9 H 0.000000 10 H 0.000000 11 C -0.012004 12 H 0.000000 13 H 0.000000 14 C -0.012043 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= -0.0001 Z= 0.1266 Tot= 0.5605 N-N= 1.421994652730D+02 E-N=-2.403665660593D+02 KE=-2.140088894789D+01 Exact polarizability: 66.764 0.002 74.363 8.391 -0.003 41.026 Approx polarizability: 55.350 0.002 63.271 7.299 -0.003 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 --- -956.3069 -1.5549 -0.0803 -0.0063 0.0034 0.9105 Low frequencies --- 1.6409 147.2035 246.6181 ****** 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 -- -956.3069 147.2035 246.6181 Red. masses -- 6.2253 1.9526 4.8566 Frc consts -- 3.3543 0.0249 0.1740 IR Inten -- 5.6245 0.2692 0.3399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 -0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 2 1 -0.12 0.05 0.13 -0.02 0.08 0.11 0.22 -0.03 -0.09 3 6 -0.03 0.09 -0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 4 1 -0.12 -0.05 0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 5 6 0.31 -0.09 -0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 6 1 0.08 -0.05 -0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 7 1 -0.27 0.08 0.16 0.11 -0.12 0.02 0.07 -0.14 -0.02 8 6 0.31 0.09 -0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 9 1 -0.27 -0.08 0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 10 1 0.08 0.05 -0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 11 6 -0.29 0.13 0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 12 1 0.21 -0.06 -0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 13 1 0.22 -0.06 -0.09 -0.21 -0.23 -0.29 0.20 0.27 0.02 14 6 -0.29 -0.13 0.12 0.06 0.02 0.17 -0.03 0.23 -0.03 15 1 0.21 0.06 -0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 16 1 0.22 0.06 -0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 4 5 6 A A A Frequencies -- 272.3707 389.5717 422.1066 Red. masses -- 2.8223 2.8255 2.0647 Frc consts -- 0.1234 0.2526 0.2167 IR Inten -- 0.4649 0.0431 2.4979 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 0.10 0.00 0.06 -0.11 -0.03 0.12 2 1 0.38 0.02 -0.23 0.11 -0.12 -0.04 -0.39 0.00 0.35 3 6 0.17 0.00 -0.08 0.10 0.00 0.06 0.11 -0.03 -0.12 4 1 0.38 -0.02 -0.23 0.11 0.12 -0.04 0.39 0.00 -0.35 5 6 -0.03 -0.03 0.16 -0.01 0.24 -0.05 0.04 0.00 -0.05 6 1 -0.05 -0.01 0.29 -0.08 0.21 -0.33 -0.09 0.01 -0.07 7 1 -0.12 -0.12 0.14 0.01 0.47 0.02 0.28 0.02 -0.12 8 6 -0.03 0.03 0.16 -0.01 -0.24 -0.05 -0.04 0.00 0.05 9 1 -0.12 0.12 0.14 0.01 -0.47 0.02 -0.28 0.02 0.12 10 1 -0.05 0.01 0.29 -0.08 -0.21 -0.33 0.09 0.01 0.07 11 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 0.12 0.02 -0.02 12 1 -0.03 0.01 -0.14 -0.07 -0.01 0.01 0.17 -0.04 -0.02 13 1 -0.25 0.00 -0.06 -0.05 -0.01 0.00 0.20 0.05 -0.02 14 6 -0.13 0.00 -0.07 -0.09 0.00 0.02 -0.12 0.02 0.02 15 1 -0.03 -0.01 -0.14 -0.07 0.01 0.01 -0.17 -0.04 0.02 16 1 -0.25 0.00 -0.06 -0.05 0.01 0.00 -0.20 0.05 0.02 7 8 9 A A A Frequencies -- 505.9790 629.6211 685.4349 Red. masses -- 3.5554 2.0822 1.0990 Frc consts -- 0.5363 0.4863 0.3042 IR Inten -- 0.8477 0.5528 1.2972 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 2 1 0.25 -0.07 -0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 3 6 -0.07 -0.02 0.09 0.11 0.11 0.12 0.01 0.00 0.02 4 1 -0.25 -0.06 0.25 0.24 0.03 0.06 0.03 0.00 0.00 5 6 -0.13 0.00 0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 6 1 -0.15 0.01 0.24 0.13 -0.05 0.31 0.00 0.00 0.05 7 1 -0.02 -0.18 -0.02 -0.08 -0.48 -0.19 -0.01 -0.03 0.01 8 6 0.13 0.00 -0.08 0.01 -0.07 0.07 0.00 0.00 0.01 9 1 0.02 -0.18 0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 10 1 0.15 0.01 -0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 11 6 0.26 0.04 -0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 12 1 0.24 0.03 -0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 13 1 0.24 0.02 -0.10 0.03 0.01 0.00 0.48 0.11 -0.06 14 6 -0.26 0.04 0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 -0.24 0.03 0.11 0.03 -0.01 -0.03 -0.38 0.11 0.29 16 1 -0.24 0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.4784 816.7621 876.3242 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2712 0.3662 0.3663 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.07 0.02 0.02 -0.01 0.00 0.00 2 1 0.31 -0.03 -0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 3 6 -0.05 0.00 0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 4 1 0.31 0.03 -0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 5 6 0.00 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 6 1 0.35 -0.11 -0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 7 1 -0.25 0.14 0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 8 6 0.00 0.03 0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 9 1 -0.25 -0.14 0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 10 1 0.35 0.11 -0.30 -0.44 -0.13 0.30 0.01 0.00 -0.02 11 6 0.02 0.00 -0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 12 1 0.00 0.02 -0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 13 1 -0.01 -0.01 -0.02 0.04 -0.02 -0.03 -0.09 0.42 0.26 14 6 0.02 0.00 -0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 15 1 0.00 -0.02 -0.02 -0.04 0.03 0.04 0.23 0.42 0.13 16 1 -0.01 0.01 -0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 13 14 15 A A A Frequencies -- 916.1827 923.2184 938.4518 Red. masses -- 1.2153 1.1520 1.0718 Frc consts -- 0.6010 0.5785 0.5561 IR Inten -- 2.2714 29.2326 0.9495 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 2 1 0.08 -0.02 -0.06 -0.38 0.05 0.32 -0.01 -0.02 -0.03 3 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 4 1 0.08 0.02 -0.06 -0.38 -0.05 0.32 0.01 -0.02 0.03 5 6 0.03 -0.01 -0.04 -0.02 0.01 0.03 0.00 0.00 -0.01 6 1 0.32 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 7 1 0.34 -0.20 -0.20 -0.25 0.01 0.09 0.06 0.00 -0.02 8 6 0.03 0.01 -0.04 -0.02 -0.01 0.03 0.00 0.00 0.01 9 1 0.34 0.20 -0.20 -0.25 -0.01 0.09 -0.06 0.00 0.02 10 1 0.32 0.05 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 12 1 -0.29 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 13 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 15 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 -0.42 -0.03 0.22 16 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.04 -0.14 16 17 18 A A A Frequencies -- 984.3490 992.5077 1046.3967 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6424 2.4789 1.3745 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 2 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 3 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 4 1 0.49 0.05 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 5 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 6 1 0.15 -0.02 -0.06 0.26 0.11 0.42 0.27 -0.06 -0.16 7 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 8 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 9 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.10 0.15 10 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 12 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 13 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 15 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.06 -0.17 16 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5063 1100.6206 1101.1107 Red. masses -- 1.5752 1.2071 1.3598 Frc consts -- 1.0996 0.8615 0.9714 IR Inten -- 0.1026 35.2107 0.0771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.08 0.00 0.01 -0.03 -0.02 0.04 -0.02 2 1 -0.01 0.21 0.02 -0.01 0.05 0.01 0.00 0.14 0.04 3 6 0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 4 1 0.01 0.21 -0.02 -0.01 -0.04 0.01 0.00 0.14 -0.04 5 6 -0.04 -0.09 0.05 -0.06 0.02 0.04 0.06 -0.06 -0.02 6 1 -0.21 -0.11 -0.36 0.25 -0.04 -0.12 -0.39 0.00 -0.01 7 1 0.37 0.22 0.02 0.33 -0.05 -0.10 -0.25 0.19 0.15 8 6 0.04 -0.09 -0.05 -0.06 -0.02 0.04 -0.05 -0.06 0.02 9 1 -0.37 0.22 -0.02 0.34 0.06 -0.11 0.23 0.18 -0.14 10 1 0.21 -0.11 0.36 0.28 0.04 -0.12 0.37 0.00 0.02 11 6 -0.04 0.01 0.01 -0.04 0.00 0.02 0.08 -0.01 -0.02 12 1 0.12 -0.04 -0.06 0.30 -0.09 -0.15 -0.29 0.10 0.14 13 1 0.20 -0.01 -0.04 0.34 -0.11 -0.11 -0.32 0.04 0.08 14 6 0.04 0.01 -0.01 -0.05 0.00 0.02 -0.08 -0.01 0.02 15 1 -0.12 -0.04 0.06 0.32 0.09 -0.16 0.27 0.10 -0.13 16 1 -0.20 -0.01 0.04 0.36 0.11 -0.11 0.29 0.04 -0.07 22 23 24 A A A Frequencies -- 1170.6300 1208.3170 1268.0153 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0805 0.2401 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 1 0.01 0.00 0.00 0.22 0.62 0.16 0.26 0.56 0.22 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 4 1 -0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 5 6 -0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 6 1 0.01 0.00 -0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 7 1 0.07 -0.03 -0.03 0.01 0.10 0.03 -0.12 -0.18 -0.10 8 6 0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 9 1 -0.07 -0.03 0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 10 1 -0.01 0.00 0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.13 0.47 -0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 13 1 0.03 -0.45 -0.15 -0.03 0.01 0.01 0.01 0.00 0.00 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.13 0.47 0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 16 1 -0.03 -0.45 0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6871 1370.8445 1393.0665 Red. masses -- 1.1966 1.2486 1.1026 Frc consts -- 1.2919 1.3824 1.2607 IR Inten -- 0.0219 0.4078 0.7273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.04 -0.05 0.05 -0.05 -0.03 -0.03 -0.03 2 1 -0.09 -0.13 -0.10 -0.14 -0.18 -0.13 0.03 0.13 0.03 3 6 -0.04 -0.02 -0.04 -0.05 -0.05 -0.05 0.03 -0.03 0.03 4 1 -0.09 0.13 -0.10 -0.14 0.18 -0.13 -0.03 0.13 -0.03 5 6 0.02 0.02 0.04 0.04 0.00 0.04 -0.02 -0.02 -0.03 6 1 0.10 0.03 0.11 0.08 0.04 0.22 0.22 0.03 0.40 7 1 0.16 0.19 0.06 0.15 0.36 0.14 0.13 0.40 0.10 8 6 0.02 -0.02 0.04 0.04 0.00 0.04 0.02 -0.02 0.03 9 1 0.16 -0.19 0.06 0.15 -0.36 0.14 -0.13 0.40 -0.10 10 1 0.10 -0.03 0.11 0.08 -0.04 0.22 -0.22 0.03 -0.40 11 6 0.01 0.06 0.00 0.01 -0.02 -0.01 0.00 -0.03 0.00 12 1 -0.08 0.39 -0.16 -0.02 -0.25 0.17 -0.02 0.17 -0.12 13 1 0.07 0.39 0.17 -0.11 -0.26 -0.12 0.07 0.16 0.09 14 6 0.01 -0.06 0.00 0.01 0.02 -0.01 0.00 -0.03 0.00 15 1 -0.08 -0.39 -0.16 -0.02 0.25 0.17 0.02 0.17 0.12 16 1 0.07 -0.38 0.17 -0.11 0.26 -0.12 -0.07 0.16 -0.09 28 29 30 A A A Frequencies -- 1395.6031 1484.0829 1540.6114 Red. masses -- 1.1157 1.8385 3.7962 Frc consts -- 1.2803 2.3858 5.3087 IR Inten -- 0.2969 0.9728 3.6777 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.06 -0.07 0.05 -0.01 -0.20 -0.01 2 1 -0.02 -0.06 -0.02 0.09 0.07 0.12 0.12 0.05 0.05 3 6 -0.01 0.01 -0.02 0.06 0.07 0.05 -0.01 0.20 -0.01 4 1 0.02 -0.06 0.02 0.09 -0.07 0.12 0.12 -0.05 0.05 5 6 0.01 0.01 0.01 -0.08 -0.08 -0.11 -0.06 0.04 0.01 6 1 -0.10 -0.01 -0.17 0.20 -0.03 0.43 0.21 0.00 0.09 7 1 -0.08 -0.17 -0.04 0.03 0.42 0.07 0.19 -0.02 -0.08 8 6 -0.01 0.01 -0.01 -0.08 0.08 -0.11 -0.06 -0.04 0.01 9 1 0.08 -0.17 0.04 0.03 -0.42 0.07 0.19 0.02 -0.08 10 1 0.10 -0.01 0.17 0.20 0.03 0.43 0.21 0.00 0.09 11 6 -0.01 -0.06 0.00 -0.02 -0.05 0.01 0.06 0.28 -0.02 12 1 -0.03 0.36 -0.27 0.05 0.04 -0.10 -0.08 -0.11 0.33 13 1 0.16 0.37 0.22 0.08 0.04 0.04 -0.28 -0.12 -0.18 14 6 0.01 -0.06 0.00 -0.02 0.05 0.01 0.06 -0.28 -0.02 15 1 0.03 0.36 0.27 0.05 -0.04 -0.10 -0.08 0.11 0.33 16 1 -0.16 0.37 -0.22 0.08 -0.04 0.04 -0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.7307 1720.4516 3144.6660 Red. masses -- 6.6526 8.8677 1.0978 Frc consts -- 11.1912 15.4649 6.3964 IR Inten -- 3.8892 0.0624 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 0.05 -0.04 0.06 3 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 4 1 0.05 -0.36 -0.01 -0.07 0.00 0.01 -0.05 -0.04 -0.06 5 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 -0.01 0.01 6 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 0.01 0.09 -0.01 7 1 -0.06 0.21 -0.09 -0.12 0.18 0.01 -0.05 0.06 -0.17 8 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 -0.01 -0.01 9 1 0.06 0.21 0.09 -0.12 -0.18 0.01 0.05 0.06 0.17 10 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 -0.01 0.09 0.01 11 6 -0.01 0.01 0.01 -0.02 0.31 0.01 -0.02 0.00 -0.06 12 1 0.05 -0.02 -0.02 0.13 -0.03 0.14 0.25 0.26 0.34 13 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 0.06 -0.24 0.38 14 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 0.02 0.00 0.06 15 1 -0.05 -0.02 0.02 0.13 0.03 0.14 -0.25 0.26 -0.34 16 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 -0.06 -0.24 -0.38 34 35 36 A A A Frequencies -- 3149.1968 3150.6669 3174.2052 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3911 6.3834 6.5811 IR Inten -- 3.0274 0.7795 7.6422 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.14 0.13 -0.18 -0.19 0.17 -0.24 0.03 -0.03 0.04 3 6 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 4 1 -0.14 -0.13 -0.18 0.19 0.17 0.24 0.04 0.03 0.05 5 6 -0.01 0.04 -0.04 -0.01 0.03 -0.04 0.00 0.00 0.00 6 1 -0.04 -0.30 0.02 -0.04 -0.28 0.02 0.01 0.05 -0.01 7 1 0.16 -0.18 0.52 0.14 -0.16 0.46 0.00 0.00 -0.01 8 6 -0.01 -0.04 -0.04 0.01 0.03 0.04 0.00 0.00 0.00 9 1 0.16 0.18 0.52 -0.14 -0.16 -0.45 0.00 0.00 -0.01 10 1 -0.04 0.30 0.02 0.04 -0.28 -0.02 0.01 -0.05 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 12 1 -0.02 -0.03 -0.04 0.08 0.08 0.11 -0.28 -0.30 -0.40 13 1 0.00 0.02 -0.02 0.02 -0.08 0.12 -0.05 0.22 -0.33 14 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 -0.01 0.06 15 1 -0.02 0.03 -0.04 -0.08 0.09 -0.11 -0.28 0.30 -0.40 16 1 0.00 -0.02 -0.02 -0.02 -0.08 -0.12 -0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.6055 3183.4717 3187.2400 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4429 6.4835 6.2885 IR Inten -- 12.3782 42.2097 18.2839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 0.35 -0.31 0.45 -0.04 0.04 -0.06 3 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 -0.29 -0.42 0.35 0.31 0.45 -0.04 -0.04 -0.06 5 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 6 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 7 1 0.08 -0.08 0.25 0.07 -0.07 0.22 -0.02 0.03 -0.06 8 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 9 1 -0.08 -0.08 -0.25 0.07 0.07 0.22 -0.02 -0.03 -0.06 10 1 0.03 -0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 12 1 0.00 0.00 0.00 0.05 0.05 0.07 0.19 0.18 0.29 13 1 0.00 -0.01 0.02 -0.01 0.02 -0.04 -0.09 0.28 -0.49 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 15 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 16 1 0.00 -0.01 -0.03 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 40 41 42 A A A Frequencies -- 3195.9097 3197.8667 3198.5687 Red. masses -- 1.0518 1.0549 1.0505 Frc consts -- 6.3293 6.3561 6.3320 IR Inten -- 2.1999 4.4127 40.6884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.02 -0.02 0.02 -0.03 -0.02 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.02 -0.02 -0.02 -0.03 0.02 0.02 0.03 5 6 -0.01 -0.03 -0.02 -0.01 -0.04 -0.02 0.01 0.02 0.01 6 1 0.05 0.46 -0.07 0.07 0.61 -0.09 -0.04 -0.36 0.05 7 1 0.07 -0.11 0.25 0.08 -0.13 0.29 -0.06 0.09 -0.21 8 6 0.01 -0.03 0.02 -0.01 0.04 -0.02 -0.01 0.02 -0.01 9 1 -0.07 -0.11 -0.25 0.08 0.12 0.29 0.06 0.09 0.21 10 1 -0.05 0.46 0.07 0.06 -0.60 -0.09 0.04 -0.37 -0.05 11 6 0.01 0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 12 1 -0.14 -0.14 -0.21 0.04 0.04 0.06 -0.18 -0.18 -0.27 13 1 0.05 -0.16 0.29 -0.01 0.03 -0.06 0.06 -0.19 0.34 14 6 -0.01 0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 15 1 0.14 -0.14 0.21 0.04 -0.04 0.06 0.18 -0.18 0.27 16 1 -0.05 -0.16 -0.29 -0.01 -0.03 -0.05 -0.06 -0.19 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.38163 467.74725 735.39527 X 0.99964 0.00011 0.02693 Y -0.00011 1.00000 -0.00001 Z -0.02693 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37639 3.85837 2.45411 1 imaginary frequencies ignored. Zero-point vibrational energy 371824.8 (Joules/Mol) 88.86826 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.79 354.83 391.88 560.51 607.32 (Kelvin) 727.99 905.88 986.19 1049.56 1175.14 1260.83 1318.18 1328.30 1350.22 1416.26 1428.00 1505.53 1566.12 1583.55 1584.25 1684.27 1738.50 1824.39 1947.65 1972.34 2004.31 2007.96 2135.26 2216.59 2431.14 2475.34 4524.47 4530.99 4533.10 4566.97 4567.54 4580.30 4585.72 4598.20 4601.01 4602.02 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.990 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207999D-51 -51.681939 -119.002062 Total V=0 0.287653D+14 13.458869 30.990192 Vib (Bot) 0.527839D-64 -64.277498 -148.004409 Vib (Bot) 1 0.137858D+01 0.139431 0.321051 Vib (Bot) 2 0.792653D+00 -0.100917 -0.232369 Vib (Bot) 3 0.708693D+00 -0.149542 -0.344333 Vib (Bot) 4 0.460984D+00 -0.336315 -0.774393 Vib (Bot) 5 0.415313D+00 -0.381624 -0.878723 Vib (Bot) 6 0.323094D+00 -0.490671 -1.129811 Vib (V=0) 0.729978D+01 0.863310 1.987845 Vib (V=0) 1 0.196645D+01 0.293683 0.676229 Vib (V=0) 2 0.143718D+01 0.157510 0.362680 Vib (V=0) 3 0.136732D+01 0.135870 0.312853 Vib (V=0) 4 0.118008D+01 0.071911 0.165580 Vib (V=0) 5 0.114999D+01 0.060693 0.139752 Vib (V=0) 6 0.109531D+01 0.039536 0.091034 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134822D+06 5.129762 11.811714 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002519 0.000024803 0.000001559 2 1 -0.000002585 -0.000000299 -0.000004878 3 6 -0.000005105 -0.000003145 0.000005998 4 1 -0.000001673 0.000000861 0.000003321 5 6 0.000003265 -0.000010889 -0.000001839 6 1 0.000004310 -0.000003725 0.000003813 7 1 0.000001293 -0.000000862 -0.000000418 8 6 0.000001210 -0.000007863 0.000000894 9 1 -0.000002447 -0.000003664 0.000001513 10 1 0.000001383 0.000001989 -0.000001229 11 6 -0.000008503 -0.000012707 -0.000006730 12 1 0.000004004 -0.000001206 -0.000000328 13 1 -0.000000262 0.000002901 0.000002346 14 6 0.000002756 0.000016570 -0.000006529 15 1 0.000003600 -0.000002615 0.000001864 16 1 -0.000003766 -0.000000152 0.000000642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024803 RMS 0.000005933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017668 RMS 0.000003025 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 --- -0.09595 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 0.06759 0.08098 0.10014 0.11567 Eigenvalues --- 0.11661 0.13405 0.15901 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35459 0.36050 0.36505 Eigenvalues --- 0.36920 0.37147 0.37438 0.46856 0.60911 Eigenvalues --- 0.61217 0.72708 Eigenvectors required to have negative eigenvalues: R8 R11 D40 D42 R14 1 0.57805 0.57795 -0.17507 0.17501 -0.15642 D11 D9 D14 D6 R2 1 -0.15250 0.15248 -0.14059 0.14056 0.13472 Angle between quadratic step and forces= 76.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013874 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 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R2 2.64085 -0.00001 0.00000 0.00000 0.00000 2.64085 R3 2.61133 0.00002 0.00000 0.00001 0.00001 2.61134 R4 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61134 0.00000 0.00000 -0.00001 -0.00001 2.61134 R6 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R7 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R8 4.00468 0.00000 0.00000 0.00015 0.00015 4.00483 R9 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R10 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R11 4.00487 -0.00001 0.00000 -0.00004 -0.00004 4.00483 R12 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61332 0.00001 0.00000 0.00001 0.00001 2.61333 R15 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R16 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 A1 2.06633 0.00000 0.00000 0.00001 0.00001 2.06635 A2 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A3 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A4 2.06634 0.00000 0.00000 0.00001 0.00001 2.06635 A5 2.11510 0.00000 0.00000 -0.00004 -0.00004 2.11507 A6 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A7 2.09433 0.00000 0.00000 0.00005 0.00005 2.09438 A8 2.11613 0.00000 0.00000 0.00002 0.00002 2.11615 A9 1.73378 0.00000 0.00000 0.00001 0.00001 1.73379 A10 2.00266 0.00000 0.00000 -0.00002 -0.00002 2.00265 A11 1.77399 0.00000 0.00000 -0.00007 -0.00007 1.77392 A12 1.55115 0.00000 0.00000 -0.00008 -0.00008 1.55107 A13 2.11617 0.00000 0.00000 -0.00003 -0.00003 2.11615 A14 2.09435 0.00000 0.00000 0.00003 0.00003 2.09438 A15 1.73385 0.00000 0.00000 -0.00005 -0.00005 1.73379 A16 2.00263 0.00000 0.00000 0.00002 0.00002 2.00265 A17 1.55107 0.00000 0.00000 0.00001 0.00001 1.55107 A18 1.77392 0.00000 0.00000 0.00000 0.00000 1.77392 A19 1.57382 0.00000 0.00000 0.00005 0.00005 1.57387 A20 1.58587 0.00000 0.00000 -0.00009 -0.00009 1.58578 A21 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A22 2.01195 0.00000 0.00000 0.00004 0.00004 2.01199 A23 2.09424 0.00000 0.00000 -0.00001 -0.00001 2.09424 A24 2.09457 0.00000 0.00000 -0.00002 -0.00002 2.09455 A25 1.91888 0.00000 0.00000 -0.00004 -0.00004 1.91884 A26 1.57385 0.00000 0.00000 0.00002 0.00002 1.57387 A27 1.58574 0.00000 0.00000 0.00004 0.00004 1.58578 A28 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A29 2.09458 0.00000 0.00000 -0.00003 -0.00003 2.09455 A30 2.01196 0.00000 0.00000 0.00003 0.00003 2.01199 D1 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D2 2.96449 0.00000 0.00000 0.00017 0.00017 2.96467 D3 -2.96475 0.00000 0.00000 0.00008 0.00008 -2.96467 D4 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D5 -0.01100 0.00000 0.00000 -0.00023 -0.00023 -0.01123 D6 2.71659 0.00000 0.00000 -0.00008 -0.00008 2.71651 D7 -1.91923 0.00000 0.00000 -0.00017 -0.00017 -1.91940 D8 2.95141 0.00000 0.00000 -0.00015 -0.00015 2.95126 D9 -0.60418 0.00000 0.00000 -0.00001 -0.00001 -0.60419 D10 1.04318 0.00000 0.00000 -0.00009 -0.00009 1.04308 D11 0.60440 0.00000 0.00000 -0.00021 -0.00021 0.60419 D12 -2.95109 0.00000 0.00000 -0.00016 -0.00016 -2.95126 D13 -1.04290 0.00000 0.00000 -0.00019 -0.00019 -1.04308 D14 -2.71631 0.00000 0.00000 -0.00020 -0.00020 -2.71651 D15 0.01138 0.00000 0.00000 -0.00015 -0.00015 0.01123 D16 1.91957 0.00000 0.00000 -0.00017 -0.00017 1.91940 D17 -3.03772 0.00000 0.00000 0.00020 0.00020 -3.03753 D18 1.23341 0.00000 0.00000 0.00015 0.00015 1.23356 D19 -0.90496 0.00000 0.00000 0.00022 0.00022 -0.90475 D20 1.09088 0.00000 0.00000 0.00016 0.00016 1.09105 D21 -0.92117 0.00000 0.00000 0.00012 0.00012 -0.92105 D22 -3.05954 0.00000 0.00000 0.00018 0.00018 -3.05936 D23 -0.91710 0.00000 0.00000 0.00020 0.00020 -0.91690 D24 -2.92916 0.00000 0.00000 0.00016 0.00016 -2.92900 D25 1.21566 0.00000 0.00000 0.00022 0.00022 1.21588 D26 0.90445 0.00000 0.00000 0.00030 0.00030 0.90475 D27 3.03723 0.00000 0.00000 0.00029 0.00029 3.03753 D28 -1.23388 0.00000 0.00000 0.00032 0.00032 -1.23356 D29 -1.21621 0.00000 0.00000 0.00033 0.00033 -1.21588 D30 0.91658 0.00000 0.00000 0.00032 0.00032 0.91690 D31 2.92864 0.00000 0.00000 0.00035 0.00035 2.92900 D32 3.05905 0.00000 0.00000 0.00031 0.00031 3.05936 D33 -1.09135 0.00000 0.00000 0.00030 0.00030 -1.09105 D34 0.92072 0.00000 0.00000 0.00033 0.00033 0.92105 D35 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D36 -1.78536 0.00000 0.00000 -0.00026 -0.00026 -1.78562 D37 1.80103 0.00000 0.00000 -0.00026 -0.00026 1.80077 D38 1.78582 0.00000 0.00000 -0.00020 -0.00020 1.78562 D39 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D40 -2.69660 0.00000 0.00000 -0.00019 -0.00019 -2.69679 D41 -1.80063 0.00000 0.00000 -0.00014 -0.00014 -1.80077 D42 2.69693 0.00000 0.00000 -0.00014 -0.00014 2.69679 D43 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-4.709064D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3819 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1008 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1192 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1008 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1193 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1002 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3921 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6456 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.184 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3926 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.1866 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6432 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9963 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.2453 -DE/DX = 0.0 ! ! A9 A(1,5,11) 99.3385 -DE/DX = 0.0 ! ! A10 A(6,5,7) 114.744 -DE/DX = 0.0 ! ! A11 A(6,5,11) 101.6421 -DE/DX = 0.0 ! ! A12 A(7,5,11) 88.8746 -DE/DX = 0.0 ! ! A13 A(3,8,9) 121.2478 -DE/DX = 0.0 ! ! A14 A(3,8,10) 119.9976 -DE/DX = 0.0 ! ! A15 A(3,8,14) 99.342 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.7423 -DE/DX = 0.0 ! ! A17 A(9,8,14) 88.8695 -DE/DX = 0.0 ! ! A18 A(10,8,14) 101.6382 -DE/DX = 0.0 ! ! A19 A(5,11,12) 90.1734 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.8638 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.941 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.2762 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9913 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0103 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.9439 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.1752 -DE/DX = 0.0 ! ! A27 A(8,14,16) 90.8563 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.9912 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.0107 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.277 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0088 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 169.853 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.8675 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0057 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.6304 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 155.6493 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -109.9639 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 169.1031 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -34.6171 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 59.7697 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 34.6298 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -169.0852 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) -59.7537 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -155.6333 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 0.6518 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) 109.9833 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) -174.0488 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) 70.6689 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) -51.8505 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) 62.503 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) -52.7793 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) -175.2988 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -52.546 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) -167.8282 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 69.6523 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) 51.8211 -DE/DX = 0.0 ! ! D27 D(3,8,14,15) 174.0207 -DE/DX = 0.0 ! ! D28 D(3,8,14,16) -70.6963 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -69.6837 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 52.5159 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 167.799 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 175.2706 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -62.5298 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 52.7532 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0153 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -102.2935 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 103.1916 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 102.3199 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.0111 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -154.5038 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -103.1683 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 154.5229 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 0.0081 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-106|Freq|RAM1|ZDO|C6H10|YY2809|07-Nov-2011|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||transition_opt_am 1||0,1|C,-4.3905447987,0.6451943187,0.0773154094|H,-5.4575614584,0.648 2597333,0.3521221139|C,-3.7019418077,1.8612335144,0.0731086028|H,-4.25 26591455,2.7761361342,0.3446176655|C,-3.7206708571,-0.5568343854,-0.04 88486277|H,-4.2495502483,-1.5024144803,0.1347693625|H,-2.8218459855,-0 .6462880243,-0.6779720393|C,-2.3269195969,1.9044841724,-0.0572442246|H ,-1.7896091934,1.1765632424,-0.6842297868|H,-1.7875618536,2.8453226592 ,0.1201362506|C,-2.4653721757,-0.4313121984,1.6539179048|H,-1.95222478 ,-1.3551577973,1.3478663777|H,-3.3281246185,-0.5723465296,2.3209763336 |C,-1.7837460126,0.7719372634,1.6497028576|H,-0.7285060798,0.805149698 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0.00000129,0.00000086,0.00000042,-0.00000121,0.00000786,-0.00000089,0. 00000245,0.00000366,-0.00000151,-0.00000138,-0.00000199,0.00000123,0.0 0000850,0.00001271,0.00000673,-0.00000400,0.00000121,0.00000033,0.0000 0026,-0.00000290,-0.00000235,-0.00000276,-0.00001657,0.00000653,-0.000 00360,0.00000261,-0.00000186,0.00000377,0.00000015,-0.00000064|||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 07 18:33:23 2011.