Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk Default route: MaxDisk=10GB ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00463 -0.73263 1.45727 C -0.00463 -1.54416 2.52339 H -0.00462 0.34705 1.57272 H -0.00464 -1.1082 0.43698 H -0.00462 -1.08624 3.51215 C -0.00464 -3.0156 2.52339 C -0.00464 -3.82713 1.45727 H -0.00464 -3.47352 3.51215 H -0.00464 -4.90681 1.57272 H -0.00463 -3.45156 0.43698 C 1.56329 -2.86033 0.41627 C 1.56578 -1.53623 0.48549 H 2.018 -3.49592 1.18793 H 1.10635 -3.41032 -0.41733 H 1.11105 -0.90064 -0.28615 H 2.02273 -0.98624 1.3191 Add virtual bond connecting atoms H14 and H10 Dist= 2.65D+00. Add virtual bond connecting atoms H15 and H4 Dist= 2.54D+00. The following ModRedundant input section has been read: B 1 12 F B 7 11 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3398 estimate D2E/DX2 ! ! R2 R(1,3) 1.0858 estimate D2E/DX2 ! ! R3 R(1,4) 1.0872 estimate D2E/DX2 ! ! R4 R(1,12) 2.014 Frozen ! ! R5 R(2,5) 1.0897 estimate D2E/DX2 ! ! R6 R(2,6) 1.4714 estimate D2E/DX2 ! ! R7 R(4,15) 1.3456 estimate D2E/DX2 ! ! R8 R(6,7) 1.3398 estimate D2E/DX2 ! ! R9 R(6,8) 1.0897 estimate D2E/DX2 ! ! R10 R(7,9) 1.0858 estimate D2E/DX2 ! ! R11 R(7,10) 1.0872 estimate D2E/DX2 ! ! R12 R(7,11) 2.1158 Frozen ! ! R13 R(10,14) 1.4021 estimate D2E/DX2 ! ! R14 R(11,12) 1.3259 estimate D2E/DX2 ! ! R15 R(11,13) 1.0983 estimate D2E/DX2 ! ! R16 R(11,14) 1.0983 estimate D2E/DX2 ! ! R17 R(12,15) 1.0983 estimate D2E/DX2 ! ! R18 R(12,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.1749 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.5129 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3123 estimate D2E/DX2 ! ! A4 A(1,2,5) 117.8715 estimate D2E/DX2 ! ! A5 A(1,2,6) 127.2785 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.85 estimate D2E/DX2 ! ! A7 A(1,4,15) 116.8092 estimate D2E/DX2 ! ! A8 A(2,6,7) 127.2785 estimate D2E/DX2 ! ! A9 A(2,6,8) 114.85 estimate D2E/DX2 ! ! A10 A(7,6,8) 117.8715 estimate D2E/DX2 ! ! A11 A(6,7,9) 121.1749 estimate D2E/DX2 ! ! A12 A(6,7,10) 122.5129 estimate D2E/DX2 ! ! A13 A(9,7,10) 116.3123 estimate D2E/DX2 ! ! A14 A(7,10,14) 125.5894 estimate D2E/DX2 ! ! A15 A(12,11,13) 122.7159 estimate D2E/DX2 ! ! A16 A(12,11,14) 122.718 estimate D2E/DX2 ! ! A17 A(13,11,14) 114.5661 estimate D2E/DX2 ! ! A18 A(11,12,15) 122.7159 estimate D2E/DX2 ! ! A19 A(11,12,16) 122.718 estimate D2E/DX2 ! ! A20 A(15,12,16) 114.5661 estimate D2E/DX2 ! ! A21 A(10,14,11) 83.2189 estimate D2E/DX2 ! ! A22 A(4,15,12) 82.903 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9999 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,15) -111.7264 estimate D2E/DX2 ! ! D6 D(3,1,4,15) 68.2735 estimate D2E/DX2 ! ! D7 D(1,2,6,7) 0.0004 estimate D2E/DX2 ! ! D8 D(1,2,6,8) -179.9996 estimate D2E/DX2 ! ! D9 D(5,2,6,7) -179.9996 estimate D2E/DX2 ! ! D10 D(5,2,6,8) 0.0005 estimate D2E/DX2 ! ! D11 D(1,4,15,12) 62.8816 estimate D2E/DX2 ! ! D12 D(2,6,7,9) -179.9999 estimate D2E/DX2 ! ! D13 D(2,6,7,10) 0.0 estimate D2E/DX2 ! ! D14 D(8,6,7,9) 0.0 estimate D2E/DX2 ! ! D15 D(8,6,7,10) 180.0 estimate D2E/DX2 ! ! D16 D(6,7,10,14) 102.996 estimate D2E/DX2 ! ! D17 D(9,7,10,14) -77.0041 estimate D2E/DX2 ! ! D18 D(7,10,14,11) -54.3554 estimate D2E/DX2 ! ! D19 D(13,11,12,15) -179.9988 estimate D2E/DX2 ! ! D20 D(13,11,12,16) 0.0016 estimate D2E/DX2 ! ! D21 D(14,11,12,15) -0.0002 estimate D2E/DX2 ! ! D22 D(14,11,12,16) -179.9998 estimate D2E/DX2 ! ! D23 D(12,11,14,10) -94.3156 estimate D2E/DX2 ! ! D24 D(13,11,14,10) 85.6831 estimate D2E/DX2 ! ! D25 D(11,12,15,4) 85.8268 estimate D2E/DX2 ! ! D26 D(16,12,15,4) -94.1736 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004630 -0.732629 1.457270 2 6 0 -0.004630 -1.544161 2.523386 3 1 0 -0.004624 0.347054 1.572725 4 1 0 -0.004635 -1.108196 0.436980 5 1 0 -0.004624 -1.086241 3.512150 6 6 0 -0.004636 -3.015599 2.523386 7 6 0 -0.004636 -3.827131 1.457270 8 1 0 -0.004642 -3.473519 3.512150 9 1 0 -0.004642 -4.906814 1.572725 10 1 0 -0.004631 -3.451564 0.436980 11 6 0 1.563294 -2.860334 0.416273 12 6 0 1.565779 -1.536228 0.485494 13 1 0 2.018004 -3.495925 1.187928 14 1 0 1.106350 -3.410325 -0.417331 15 1 0 1.111052 -0.900638 -0.286152 16 1 0 2.022725 -0.986237 1.319096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339846 0.000000 3 H 1.085838 2.116707 0.000000 4 H 1.087218 2.131468 1.845987 0.000000 5 H 2.085084 1.089654 2.411577 3.075248 0.000000 6 C 2.519634 1.471438 3.494452 2.826885 2.167966 7 C 3.094502 2.519634 4.175781 2.904066 3.425640 8 H 3.425640 2.167966 4.284641 3.879616 2.387278 9 H 4.175781 3.494452 5.253868 3.964772 4.284641 10 H 2.904066 2.826885 3.964772 2.343368 3.879616 11 C 2.840631 2.937792 3.752743 2.351343 3.897464 12 C 2.014027 2.572790 2.682347 1.628424 3.439374 13 H 3.435025 3.111893 4.359768 3.218111 3.911471 14 H 3.452312 3.655770 4.394596 2.695168 4.698558 15 H 2.076654 3.090691 2.501377 1.345644 3.963114 16 H 2.047823 2.423172 2.439701 2.214316 2.988249 6 7 8 9 10 6 C 0.000000 7 C 1.339846 0.000000 8 H 1.089654 2.085084 0.000000 9 H 2.116707 1.085838 2.411577 0.000000 10 H 2.131468 1.087218 3.075248 1.845987 0.000000 11 C 2.631052 2.115839 3.524042 2.825577 1.675819 12 C 2.967784 2.942582 3.921729 3.874164 2.477308 13 H 2.470877 2.067200 3.081169 2.495952 2.157995 14 H 3.168267 2.218591 4.084007 2.726556 1.402080 15 H 3.689353 3.584500 4.721397 4.555178 2.876612 16 H 3.111080 3.492845 3.886679 4.421026 3.311517 11 12 13 14 15 11 C 0.000000 12 C 1.325916 0.000000 13 H 1.098267 2.130336 0.000000 14 H 1.098263 2.130353 1.848052 0.000000 15 H 2.130336 1.098267 3.119453 2.513117 0.000000 16 H 2.130353 1.098263 2.513117 3.119474 1.848052 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 -1.421100 -0.620131 -0.448607 2 6 0 -0.462330 -1.318244 0.174759 3 1 0 -2.462621 -0.922103 -0.393007 4 1 0 -1.208366 0.271369 -1.033428 5 1 0 -0.760660 -2.200414 0.740552 6 6 0 0.981109 -1.032958 0.189766 7 6 0 1.614519 -0.020158 -0.417041 8 1 0 1.581193 -1.737567 0.764893 9 1 0 2.691275 0.096531 -0.339420 10 1 0 1.090410 0.725714 -1.009517 11 6 0 0.319046 1.512646 0.253063 12 6 0 -0.969599 1.201782 0.281521 13 1 0 1.005704 1.273339 1.076119 14 1 0 0.786225 2.030267 -0.595462 15 1 0 -1.656253 1.441072 -0.541544 16 1 0 -1.436779 0.684164 1.130047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4280616 4.1561591 2.4212701 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3380112667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.222694159860 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 1.0104 ********************************************************************** 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 -- -1.40958 -1.18373 -1.16500 -0.88078 -0.84199 Alpha occ. eigenvalues -- -0.66991 -0.63255 -0.60490 -0.55623 -0.51974 Alpha occ. eigenvalues -- -0.49895 -0.47203 -0.45384 -0.42705 -0.40949 Alpha occ. eigenvalues -- -0.33543 -0.32326 Alpha virt. eigenvalues -- 0.02099 0.05056 0.09867 0.14400 0.14525 Alpha virt. eigenvalues -- 0.15031 0.15728 0.16230 0.17006 0.18383 Alpha virt. eigenvalues -- 0.18618 0.19228 0.20202 0.20959 0.21323 Alpha virt. eigenvalues -- 0.21352 0.22182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214371 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158163 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886073 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848007 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.884804 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153328 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.214351 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.885171 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886850 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853076 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.252787 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.232979 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.874365 0.000000 0.000000 0.000000 14 H 0.000000 0.891579 0.000000 0.000000 15 H 0.000000 0.000000 0.890309 0.000000 16 H 0.000000 0.000000 0.000000 0.873787 Mulliken charges: 1 1 C -0.214371 2 C -0.158163 3 H 0.113927 4 H 0.151993 5 H 0.115196 6 C -0.153328 7 C -0.214351 8 H 0.114829 9 H 0.113150 10 H 0.146924 11 C -0.252787 12 C -0.232979 13 H 0.125635 14 H 0.108421 15 H 0.109691 16 H 0.126213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051549 2 C -0.042968 6 C -0.038498 7 C 0.045723 11 C -0.018731 12 C 0.002925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1226 Y= 0.1815 Z= -0.1967 Tot= 0.2944 N-N= 1.443380112667D+02 E-N=-2.439557312775D+02 KE=-2.150597998073D+01 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 -0.051068689 0.010938691 0.041737384 2 6 -0.014669849 -0.038128492 0.012137259 3 1 0.001175238 0.009502517 0.000293865 4 1 -0.063863336 0.004295778 -0.005488068 5 1 0.000707240 0.001108189 0.011150602 6 6 -0.011371625 0.036190971 0.007584494 7 6 -0.040996571 -0.009790336 0.035377814 8 1 0.000594680 -0.001077327 0.011174346 9 1 0.002119817 -0.008969806 -0.000027240 10 1 -0.051334514 -0.007768101 -0.003779816 11 6 0.060483856 -0.008198841 -0.023384559 12 6 0.069330740 0.005396370 -0.021356099 13 1 0.019293845 0.000054650 -0.003613378 14 1 0.024849613 0.001569834 -0.026025179 15 1 0.032892255 0.004231820 -0.032152289 16 1 0.021857301 0.000644081 -0.003629136 ------------------------------------------------------------------- Cartesian Forces: Max 0.069330740 RMS 0.025799179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095052546 RMS 0.021535702 Search for a local minimum. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00671 0.01093 0.01452 0.01697 0.02032 Eigenvalues --- 0.02066 0.02122 0.02204 0.02229 0.02743 Eigenvalues --- 0.02934 0.05342 0.07294 0.08584 0.10783 Eigenvalues --- 0.12097 0.13835 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16831 Eigenvalues --- 0.21026 0.31166 0.32549 0.33070 0.33875 Eigenvalues --- 0.33875 0.34136 0.34820 0.34853 0.34853 Eigenvalues --- 0.35298 0.35298 0.55034 0.55263 0.59317 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-6.60201810D-02 EMin= 6.71415540D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.07267464 RMS(Int)= 0.00393803 Iteration 2 RMS(Cart)= 0.00379624 RMS(Int)= 0.00128416 Iteration 3 RMS(Cart)= 0.00000906 RMS(Int)= 0.00128413 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128413 Iteration 1 RMS(Cart)= 0.00009113 RMS(Int)= 0.00003435 Iteration 2 RMS(Cart)= 0.00002249 RMS(Int)= 0.00003757 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00003954 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00004021 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00004041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53194 0.01820 0.00000 0.01323 0.01310 2.54504 R2 2.05194 0.00948 0.00000 0.01573 0.01573 2.06766 R3 2.05454 0.01154 0.00000 0.00690 0.00705 2.06159 R4 3.80596 0.09505 0.00000 0.00000 0.00000 3.80596 R5 2.05915 0.01058 0.00000 0.01775 0.01775 2.07689 R6 2.78061 -0.03675 0.00000 -0.07801 -0.07844 2.70217 R7 2.54290 0.05219 0.00000 0.16532 0.16524 2.70814 R8 2.53194 0.01443 0.00000 0.00834 0.00798 2.53992 R9 2.05915 0.01059 0.00000 0.01776 0.01776 2.07691 R10 2.05194 0.00892 0.00000 0.01479 0.01479 2.06673 R11 2.05454 0.00740 0.00000 -0.00047 -0.00005 2.05449 R12 3.99836 0.08233 0.00000 0.00000 0.00000 3.99836 R13 2.64955 0.03920 0.00000 0.11636 0.11685 2.76640 R14 2.50562 0.03480 0.00000 0.04703 0.04746 2.55308 R15 2.07542 0.00542 0.00000 0.00930 0.00930 2.08473 R16 2.07542 0.01335 0.00000 0.02735 0.02773 2.10314 R17 2.07542 0.01570 0.00000 0.03007 0.03021 2.10563 R18 2.07542 0.00666 0.00000 0.01144 0.01144 2.08686 A1 2.11490 -0.00709 0.00000 -0.02851 -0.02908 2.08582 A2 2.13825 0.01565 0.00000 0.06156 0.06120 2.19945 A3 2.03003 -0.00856 0.00000 -0.03305 -0.03351 1.99652 A4 2.05725 0.00636 0.00000 0.03040 0.03021 2.08746 A5 2.22143 -0.00513 0.00000 -0.03749 -0.03834 2.18309 A6 2.00451 -0.00122 0.00000 0.00709 0.00696 2.01147 A7 2.03870 0.00915 0.00000 -0.06959 -0.07057 1.96813 A8 2.22143 -0.00401 0.00000 -0.03678 -0.03783 2.18359 A9 2.00451 -0.00182 0.00000 0.00662 0.00664 2.01115 A10 2.05725 0.00583 0.00000 0.03016 0.03013 2.08737 A11 2.11490 -0.00705 0.00000 -0.02573 -0.02581 2.08909 A12 2.13825 0.01612 0.00000 0.05765 0.05714 2.19539 A13 2.03003 -0.00907 0.00000 -0.03192 -0.03194 1.99809 A14 2.19195 0.00411 0.00000 -0.07727 -0.07797 2.11397 A15 2.14180 0.00167 0.00000 0.01571 0.01253 2.15433 A16 2.14183 -0.01032 0.00000 -0.05290 -0.05426 2.08757 A17 1.99956 0.00865 0.00000 0.03718 0.03416 2.03371 A18 2.14180 -0.00936 0.00000 -0.04833 -0.05034 2.09146 A19 2.14183 0.00085 0.00000 0.01238 0.00870 2.15054 A20 1.99956 0.00851 0.00000 0.03594 0.03238 2.03194 A21 1.45244 0.02525 0.00000 0.02762 0.03032 1.48276 A22 1.44693 0.02582 0.00000 0.02996 0.03271 1.47964 D1 0.00000 -0.00102 0.00000 -0.00836 -0.00895 -0.00895 D2 -3.14159 0.00464 0.00000 0.04654 0.04552 -3.09607 D3 3.14159 0.00611 0.00000 0.05144 0.05110 -3.09049 D4 0.00000 0.01178 0.00000 0.10634 0.10557 0.10557 D5 -1.94999 -0.00517 0.00000 -0.02374 -0.02574 -1.97573 D6 1.19160 0.00164 0.00000 0.03334 0.03164 1.22324 D7 0.00001 0.00018 0.00000 0.00507 0.00522 0.00522 D8 -3.14159 -0.00467 0.00000 -0.04601 -0.04488 3.09672 D9 -3.14159 0.00570 0.00000 0.05855 0.05757 -3.08401 D10 0.00001 0.00085 0.00000 0.00747 0.00748 0.00749 D11 1.09749 -0.02082 0.00000 -0.12691 -0.12791 0.96958 D12 -3.14159 -0.00341 0.00000 -0.04380 -0.04298 3.09861 D13 0.00000 -0.00918 0.00000 -0.08379 -0.08288 -0.08288 D14 0.00000 0.00157 0.00000 0.00864 0.00914 0.00914 D15 3.14159 -0.00420 0.00000 -0.03136 -0.03077 3.11082 D16 1.79762 0.00748 0.00000 0.02676 0.02806 1.82568 D17 -1.34397 0.00197 0.00000 -0.01141 -0.01003 -1.35400 D18 -0.94868 0.01985 0.00000 0.08096 0.08182 -0.86686 D19 -3.14157 -0.00757 0.00000 -0.13806 -0.13880 3.00281 D20 0.00003 0.00169 0.00000 0.01232 0.01226 0.01229 D21 0.00000 0.00096 0.00000 -0.00196 -0.00215 -0.00216 D22 -3.14159 0.01022 0.00000 0.14842 0.14891 -2.99268 D23 -1.64612 0.02080 0.00000 0.03821 0.03548 -1.61064 D24 1.49545 0.02869 0.00000 0.16412 0.16288 1.65834 D25 1.49796 -0.01785 0.00000 -0.01468 -0.01181 1.48615 D26 -1.64364 -0.02641 0.00000 -0.15380 -0.15287 -1.79651 Item Value Threshold Converged? Maximum Force 0.040757 0.000450 NO RMS Force 0.013746 0.000300 NO Maximum Displacement 0.265390 0.001800 NO RMS Displacement 0.072062 0.001200 NO Predicted change in Energy=-3.777645D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026538 -0.792980 1.457341 2 6 0 -0.053449 -1.569595 2.557318 3 1 0 0.019292 0.294749 1.566574 4 1 0 -0.099057 -1.139501 0.425433 5 1 0 -0.020574 -1.103349 3.552021 6 6 0 -0.059711 -2.999504 2.553854 7 6 0 -0.033889 -3.770013 1.452867 8 1 0 -0.038375 -3.470490 3.546644 9 1 0 -0.000578 -4.858485 1.553974 10 1 0 -0.078086 -3.414008 0.426568 11 6 0 1.595245 -2.871078 0.445588 12 6 0 1.590026 -1.521234 0.502002 13 1 0 2.158442 -3.506693 1.149740 14 1 0 1.117914 -3.387231 -0.417179 15 1 0 1.110737 -0.934170 -0.314818 16 1 0 2.159470 -0.944908 1.252401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346776 0.000000 3 H 1.094161 2.112497 0.000000 4 H 1.090949 2.175315 1.836650 0.000000 5 H 2.117557 1.099045 2.428635 3.127781 0.000000 6 C 2.464181 1.429927 3.439923 2.826894 2.143192 7 C 2.977045 2.462120 4.066700 2.824793 3.393777 8 H 3.396231 2.142987 4.254531 3.896043 2.367214 9 H 4.066736 3.438938 5.153288 3.887691 4.253662 10 H 2.816902 2.818256 3.881234 2.274604 3.887275 11 C 2.823529 2.978499 3.709811 2.422689 3.922456 12 C 2.014027 2.632048 2.626464 1.733374 3.474374 13 H 3.497569 3.259768 4.381857 3.350301 4.036722 14 H 3.399078 3.677435 4.324260 2.691338 4.718773 15 H 2.110421 3.163584 2.498226 1.433086 4.032484 16 H 2.200844 2.643872 2.493154 2.413024 3.172688 6 7 8 9 10 6 C 0.000000 7 C 1.344069 0.000000 8 H 1.099052 2.115097 0.000000 9 H 2.111650 1.093666 2.428722 0.000000 10 H 2.167371 1.087190 3.120840 1.834003 0.000000 11 C 2.683311 2.115839 3.555919 2.779382 1.759311 12 C 3.019439 2.932278 3.964989 3.843685 2.524061 13 H 2.673757 2.228798 3.251533 2.579170 2.352367 14 H 3.219343 2.229404 4.129870 2.702047 1.463913 15 H 3.723551 3.532263 4.760700 4.486386 2.848254 16 H 3.292402 3.582210 4.058650 4.480273 3.432946 11 12 13 14 15 11 C 0.000000 12 C 1.351033 0.000000 13 H 1.103190 2.164419 0.000000 14 H 1.112935 2.133009 1.884730 0.000000 15 H 2.136487 1.114252 3.140142 2.455206 0.000000 16 H 2.163198 1.104317 2.563841 3.136443 1.885771 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994010 -1.114392 -0.458585 2 6 0 0.150437 -1.407959 0.187840 3 1 0 -1.851046 -1.788854 -0.370399 4 1 0 -1.153108 -0.269066 -1.129615 5 1 0 0.208587 -2.316640 0.803321 6 6 0 1.321677 -0.587738 0.199000 7 6 0 1.443724 0.594229 -0.429155 8 1 0 2.150295 -0.962642 0.816054 9 1 0 2.368975 1.168511 -0.328086 10 1 0 0.702075 1.046212 -1.083105 11 6 0 -0.322635 1.531795 0.262016 12 6 0 -1.400260 0.717018 0.274357 13 1 0 0.319080 1.704278 1.142629 14 1 0 -0.123644 2.166891 -0.629994 15 1 0 -2.082888 0.687426 -0.605813 16 1 0 -1.731923 0.166164 1.172175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4013473 4.1270944 2.4319207 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8100391171 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978363 0.005839 0.003499 -0.206785 Ang= 23.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.186585745785 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034073130 0.017144475 0.029653286 2 6 -0.009133635 -0.012287969 0.010359954 3 1 0.001205527 0.005276423 -0.000530809 4 1 -0.054166073 -0.000516501 0.001213894 5 1 0.000269092 0.002218061 0.003231743 6 6 -0.007168719 0.012316673 0.009178333 7 6 -0.028258156 -0.018834763 0.026024477 8 1 0.000083999 -0.002171438 0.003481693 9 1 0.002551217 -0.004966437 -0.000881813 10 1 -0.045615300 -0.001907171 -0.000676711 11 6 0.048590107 0.004577621 -0.020456142 12 6 0.052924633 -0.004176752 -0.018772249 13 1 0.006090266 0.003527033 -0.005678808 14 1 0.026544150 0.002936577 -0.012770206 15 1 0.032719995 -0.000102502 -0.017097893 16 1 0.007436027 -0.003033331 -0.006278748 ------------------------------------------------------------------- Cartesian Forces: Max 0.054166073 RMS 0.019527982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065874642 RMS 0.014184280 Search for a local minimum. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.61D-02 DEPred=-3.78D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 5.0454D-01 1.4656D+00 Trust test= 9.56D-01 RLast= 4.89D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.555 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.84255. Iteration 1 RMS(Cart)= 0.11108475 RMS(Int)= 0.02625736 Iteration 2 RMS(Cart)= 0.02786642 RMS(Int)= 0.00738711 Iteration 3 RMS(Cart)= 0.00100022 RMS(Int)= 0.00733785 Iteration 4 RMS(Cart)= 0.00000521 RMS(Int)= 0.00733785 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00733785 Iteration 1 RMS(Cart)= 0.00057201 RMS(Int)= 0.00026831 Iteration 2 RMS(Cart)= 0.00018554 RMS(Int)= 0.00029626 Iteration 3 RMS(Cart)= 0.00006022 RMS(Int)= 0.00031571 Iteration 4 RMS(Cart)= 0.00001954 RMS(Int)= 0.00032287 Iteration 5 RMS(Cart)= 0.00000634 RMS(Int)= 0.00032528 Iteration 6 RMS(Cart)= 0.00000206 RMS(Int)= 0.00032607 Iteration 7 RMS(Cart)= 0.00000067 RMS(Int)= 0.00032633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54504 0.01350 0.02413 0.00000 0.02392 2.56895 R2 2.06766 0.00524 0.02898 0.00000 0.02898 2.09664 R3 2.06159 0.00930 0.01299 0.00000 0.01330 2.07490 R4 3.80596 0.06587 0.00000 0.00000 0.00000 3.80596 R5 2.07689 0.00387 0.03270 0.00000 0.03270 2.10959 R6 2.70217 -0.00549 -0.14454 0.00000 -0.14707 2.55510 R7 2.70814 0.04257 0.30447 0.00000 0.30218 3.01032 R8 2.53992 0.01361 0.01470 0.00000 0.01231 2.55223 R9 2.07691 0.00408 0.03273 0.00000 0.03273 2.10963 R10 2.06673 0.00494 0.02725 0.00000 0.02725 2.09398 R11 2.05449 0.00863 -0.00010 0.00000 0.00134 2.05583 R12 3.99836 0.05816 0.00000 0.00000 0.00000 3.99836 R13 2.76640 0.03407 0.21530 0.00000 0.21758 2.98398 R14 2.55308 0.01006 0.08745 0.00000 0.09003 2.64312 R15 2.08473 -0.00255 0.01714 0.00000 0.01714 2.10187 R16 2.10314 0.00267 0.05109 0.00000 0.05323 2.15637 R17 2.10563 0.00405 0.05566 0.00000 0.05564 2.16127 R18 2.08686 -0.00202 0.02108 0.00000 0.02108 2.10794 A1 2.08582 -0.00100 -0.05358 0.00000 -0.05657 2.02926 A2 2.19945 0.00422 0.11276 0.00000 0.11067 2.31012 A3 1.99652 -0.00340 -0.06175 0.00000 -0.06322 1.93330 A4 2.08746 0.00087 0.05567 0.00000 0.05405 2.14151 A5 2.18309 -0.00299 -0.07064 0.00000 -0.07425 2.10884 A6 2.01147 0.00192 0.01282 0.00000 0.01212 2.02359 A7 1.96813 -0.00223 -0.13003 0.00000 -0.13637 1.83176 A8 2.18359 -0.00221 -0.06971 0.00000 -0.07516 2.10843 A9 2.01115 0.00141 0.01223 0.00000 0.01271 2.02386 A10 2.08737 0.00062 0.05551 0.00000 0.05493 2.14230 A11 2.08909 -0.00121 -0.04755 0.00000 -0.04799 2.04110 A12 2.19539 0.00512 0.10528 0.00000 0.10268 2.29807 A13 1.99809 -0.00401 -0.05886 0.00000 -0.05857 1.93952 A14 2.11397 -0.00498 -0.14367 0.00000 -0.14834 1.96563 A15 2.15433 0.00062 0.02309 0.00000 0.00341 2.15774 A16 2.08757 -0.00440 -0.09997 0.00000 -0.10795 1.97963 A17 2.03371 0.00331 0.06294 0.00000 0.04565 2.07936 A18 2.09146 -0.00442 -0.09275 0.00000 -0.10503 1.98643 A19 2.15054 0.00006 0.01604 0.00000 -0.00642 2.14412 A20 2.03194 0.00371 0.05966 0.00000 0.03901 2.07095 A21 1.48276 0.01828 0.05586 0.00000 0.06806 1.55082 A22 1.47964 0.01841 0.06027 0.00000 0.07053 1.55017 D1 -0.00895 0.00031 -0.01648 0.00000 -0.01987 -0.02882 D2 -3.09607 0.00511 0.08387 0.00000 0.07739 -3.01869 D3 -3.09049 0.00443 0.09416 0.00000 0.09232 -2.99817 D4 0.10557 0.00924 0.19452 0.00000 0.18958 0.29515 D5 -1.97573 -0.00023 -0.04743 0.00000 -0.06003 -2.03576 D6 1.22324 0.00365 0.05830 0.00000 0.04772 1.27095 D7 0.00522 0.00008 0.00961 0.00000 0.01081 0.01603 D8 3.09672 -0.00409 -0.08269 0.00000 -0.07581 3.02091 D9 -3.08401 0.00472 0.10608 0.00000 0.10037 -2.98365 D10 0.00749 0.00054 0.01378 0.00000 0.01375 0.02124 D11 0.96958 -0.00915 -0.23568 0.00000 -0.24035 0.72923 D12 3.09861 -0.00451 -0.07919 0.00000 -0.07462 3.02400 D13 -0.08288 -0.00752 -0.15272 0.00000 -0.14700 -0.22988 D14 0.00914 -0.00018 0.01684 0.00000 0.01947 0.02861 D15 3.11082 -0.00319 -0.05669 0.00000 -0.05291 3.05791 D16 1.82568 0.00256 0.05170 0.00000 0.05826 1.88395 D17 -1.35400 -0.00027 -0.01847 0.00000 -0.01093 -1.36493 D18 -0.86686 0.00907 0.15077 0.00000 0.15359 -0.71327 D19 3.00281 -0.00375 -0.25576 0.00000 -0.25690 2.74590 D20 0.01229 0.00123 0.02259 0.00000 0.02215 0.03443 D21 -0.00216 0.00019 -0.00397 0.00000 -0.00506 -0.00721 D22 -2.99268 0.00517 0.27437 0.00000 0.27399 -2.71869 D23 -1.61064 0.00960 0.06538 0.00000 0.04970 -1.56094 D24 1.65834 0.01344 0.30012 0.00000 0.29175 1.95008 D25 1.48615 -0.00686 -0.02177 0.00000 -0.00429 1.48186 D26 -1.79651 -0.01177 -0.28166 0.00000 -0.27388 -2.07038 Item Value Threshold Converged? Maximum Force 0.033143 0.000450 NO RMS Force 0.008264 0.000300 NO Maximum Displacement 0.438653 0.001800 NO RMS Displacement 0.129480 0.001200 NO Predicted change in Energy=-1.745111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077082 -0.914598 1.445889 2 6 0 -0.132095 -1.617457 2.608222 3 1 0 0.055912 0.182744 1.541453 4 1 0 -0.276066 -1.193309 0.402671 5 1 0 -0.022861 -1.136374 3.609651 6 6 0 -0.149850 -2.969419 2.600247 7 6 0 -0.094784 -3.655000 1.437915 8 1 0 -0.074685 -3.465004 3.597757 9 1 0 0.002551 -4.756527 1.508780 10 1 0 -0.218834 -3.337993 0.404648 11 6 0 1.654182 -2.889943 0.525456 12 6 0 1.636307 -1.491770 0.558492 13 1 0 2.390567 -3.509907 1.082687 14 1 0 1.142512 -3.328519 -0.395389 15 1 0 1.119877 -1.015095 -0.343796 16 1 0 2.385220 -0.890319 1.125646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359432 0.000000 3 H 1.109495 2.100968 0.000000 4 H 1.097989 2.250574 1.816743 0.000000 5 H 2.175774 1.116348 2.454327 3.217464 0.000000 6 C 2.357992 1.352101 3.331593 2.828398 2.096443 7 C 2.740471 2.350019 3.842096 2.676661 3.326423 8 H 3.336932 2.096641 4.189452 3.925523 2.329236 9 H 3.843269 3.328763 4.939667 3.741340 4.185668 10 H 2.641424 2.797053 3.709905 2.145448 3.893273 11 C 2.783246 3.024552 3.609448 2.572839 3.924249 12 C 2.014027 2.710062 2.503569 1.941786 3.491234 13 H 3.599561 3.503205 4.392806 3.597219 4.224196 14 H 3.271808 3.684296 4.154639 2.684844 4.712106 15 H 2.155408 3.262619 2.474066 1.592995 4.117074 16 H 2.483159 3.010587 2.598083 2.774336 3.468382 6 7 8 9 10 6 C 0.000000 7 C 1.350582 0.000000 8 H 1.116370 2.168277 0.000000 9 H 2.099591 1.108088 2.457199 0.000000 10 H 2.227389 1.087898 3.198884 1.811176 0.000000 11 C 2.750564 2.115839 3.571934 2.679356 1.929646 12 C 3.089105 2.906824 4.007278 3.772379 2.621785 13 H 3.008128 2.514798 3.522082 2.727314 2.701530 14 H 3.282223 2.235731 4.176771 2.639049 1.579054 15 H 3.754860 3.408664 4.792168 4.321894 2.783554 16 H 3.594952 3.727116 4.334913 4.557573 3.645825 11 12 13 14 15 11 C 0.000000 12 C 1.398677 0.000000 13 H 1.112261 2.217333 0.000000 14 H 1.141101 2.127761 1.943001 0.000000 15 H 2.134510 1.143697 3.142227 2.314110 0.000000 16 H 2.212044 1.115472 2.619945 3.130925 1.943173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018233 -1.378802 -0.489043 2 6 0 1.088267 -0.938767 0.224716 3 1 0 -0.265392 -2.441561 -0.343862 4 1 0 -0.562177 -0.928927 -1.305324 5 1 0 1.643597 -1.589444 0.941975 6 6 0 1.427961 0.369963 0.228323 7 6 0 0.701453 1.275003 -0.462444 8 1 0 2.243304 0.661248 0.933057 9 1 0 0.965850 2.342157 -0.324115 10 1 0 -0.065723 1.156733 -1.224661 11 6 0 -1.255266 0.972336 0.283489 12 6 0 -1.565590 -0.391390 0.267809 13 1 0 -1.148008 1.568984 1.216029 14 1 0 -1.510356 1.506853 -0.691874 15 1 0 -2.030424 -0.747947 -0.714453 16 1 0 -1.761019 -0.978159 1.196134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6704069 3.8697448 2.4804531 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3448868915 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937686 0.006722 0.012279 -0.347200 Ang= 40.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.165982080508 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0077 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009355262 0.044931324 -0.003374792 2 6 -0.004247833 0.047823849 0.023242904 3 1 -0.001940307 -0.000486877 -0.001337986 4 1 -0.041113222 -0.007197234 0.010320704 5 1 -0.002355513 0.004471742 -0.009842929 6 6 -0.004417195 -0.044184062 0.027324845 7 6 0.007294803 -0.048314610 -0.005696242 8 1 -0.002146670 -0.004117039 -0.009330932 9 1 0.001102825 0.001172500 -0.001929998 10 1 -0.039760151 0.006053222 0.003256401 11 6 0.019053135 0.015175503 -0.018770475 12 6 0.017895324 -0.015103383 -0.015812339 13 1 -0.011282488 0.007766954 -0.005939188 14 1 0.031011737 0.001912058 0.007865342 15 1 0.033909938 -0.001962509 0.006027301 16 1 -0.012359645 -0.007941438 -0.006002614 ------------------------------------------------------------------- Cartesian Forces: Max 0.048314610 RMS 0.019502923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076384350 RMS 0.014184941 Search for a local minimum. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.01303 0.01494 0.01893 0.02108 Eigenvalues --- 0.02148 0.02264 0.02298 0.02477 0.02692 Eigenvalues --- 0.02835 0.06122 0.06500 0.07912 0.11691 Eigenvalues --- 0.12568 0.14900 0.15305 0.15439 0.15899 Eigenvalues --- 0.15944 0.15972 0.15989 0.16017 0.17850 Eigenvalues --- 0.20640 0.31991 0.33187 0.33389 0.33874 Eigenvalues --- 0.33947 0.34647 0.34794 0.34853 0.35163 Eigenvalues --- 0.35298 0.43501 0.54016 0.56436 0.58587 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.57320466D-02 EMin= 4.97980129D-03 Quartic linear search produced a step of -0.14634. Iteration 1 RMS(Cart)= 0.07437259 RMS(Int)= 0.00502870 Iteration 2 RMS(Cart)= 0.00498780 RMS(Int)= 0.00121145 Iteration 3 RMS(Cart)= 0.00002815 RMS(Int)= 0.00121119 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00121119 Iteration 1 RMS(Cart)= 0.00002492 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00000573 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00000976 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56895 0.02286 -0.00350 0.04009 0.03674 2.60569 R2 2.09664 -0.00083 -0.00424 0.00862 0.00438 2.10103 R3 2.07490 0.00573 -0.00195 0.01285 0.01114 2.08604 R4 3.80596 0.01836 0.00000 0.00000 0.00000 3.80596 R5 2.10959 -0.00713 -0.00479 -0.00295 -0.00773 2.10186 R6 2.55510 0.07638 0.02152 0.10773 0.12911 2.68421 R7 3.01032 0.02588 -0.04422 0.27633 0.23229 3.24262 R8 2.55223 0.03132 -0.00180 0.04819 0.04609 2.59832 R9 2.10963 -0.00665 -0.00479 -0.00192 -0.00671 2.10292 R10 2.09398 -0.00119 -0.00399 0.00739 0.00340 2.09739 R11 2.05583 0.01018 -0.00020 0.02040 0.02008 2.07591 R12 3.99836 0.01671 0.00000 0.00000 0.00000 3.99836 R13 2.98398 0.02414 -0.03184 0.26176 0.22987 3.21384 R14 2.64312 -0.01177 -0.01318 0.00583 -0.00719 2.63593 R15 2.10187 -0.01477 -0.00251 -0.02570 -0.02821 2.07366 R16 2.15637 -0.01433 -0.00779 -0.01875 -0.02630 2.13007 R17 2.16127 -0.01343 -0.00814 -0.01483 -0.02308 2.13819 R18 2.10794 -0.01563 -0.00308 -0.02603 -0.02911 2.07883 A1 2.02926 0.00960 0.00828 0.01417 0.02069 2.04994 A2 2.31012 -0.01553 -0.01620 -0.02235 -0.03676 2.27336 A3 1.93330 0.00532 0.00925 -0.00318 0.00422 1.93752 A4 2.14151 -0.00985 -0.00791 -0.03800 -0.04670 2.09480 A5 2.10884 0.00269 0.01087 0.01663 0.02937 2.13821 A6 2.02359 0.00668 -0.00177 0.01503 0.01222 2.03580 A7 1.83176 -0.01358 0.01996 -0.12126 -0.10083 1.73093 A8 2.10843 0.00414 0.01100 0.02286 0.03524 2.14367 A9 2.02386 0.00544 -0.00186 0.01012 0.00748 2.03134 A10 2.14230 -0.00997 -0.00804 -0.03881 -0.04739 2.09491 A11 2.04110 0.00884 0.00702 0.01153 0.01770 2.05880 A12 2.29807 -0.01339 -0.01503 -0.00591 -0.01944 2.27863 A13 1.93952 0.00430 0.00857 -0.00952 -0.00193 1.93759 A14 1.96563 -0.01398 0.02171 -0.12431 -0.10237 1.86326 A15 2.15774 -0.00576 -0.00050 -0.01436 -0.01227 2.14547 A16 1.97963 0.00960 0.01580 0.00257 0.01758 1.99720 A17 2.07936 -0.00398 -0.00668 0.00201 -0.00201 2.07736 A18 1.98643 0.00785 0.01537 -0.00495 0.00945 1.99589 A19 2.14412 -0.00588 0.00094 -0.02242 -0.01867 2.12545 A20 2.07095 -0.00285 -0.00571 -0.00222 -0.00478 2.06616 A21 1.55082 0.00483 -0.00996 0.00587 -0.00385 1.54697 A22 1.55017 0.00388 -0.01032 0.00881 -0.00161 1.54857 D1 -0.02882 0.00144 0.00291 -0.00535 -0.00200 -0.03082 D2 -3.01869 0.00481 -0.01132 0.04496 0.03375 -2.98494 D3 -2.99817 0.00541 -0.01351 0.08679 0.07413 -2.92403 D4 0.29515 0.00878 -0.02774 0.13710 0.10989 0.40503 D5 -2.03576 0.00753 0.00878 0.02817 0.03757 -1.99819 D6 1.27095 0.01089 -0.00698 0.11507 0.10832 1.37927 D7 0.01603 -0.00091 -0.00158 -0.00183 -0.00340 0.01262 D8 3.02091 -0.00479 0.01109 -0.05116 -0.04126 2.97966 D9 -2.98365 0.00361 -0.01469 0.04971 0.03621 -2.94743 D10 0.02124 -0.00028 -0.00201 0.00038 -0.00164 0.01960 D11 0.72923 0.01485 0.03517 -0.07502 -0.03561 0.69362 D12 3.02400 -0.00574 0.01092 -0.06373 -0.05322 2.97077 D13 -0.22988 -0.00826 0.02151 -0.11268 -0.09170 -0.32158 D14 0.02861 -0.00291 -0.00285 -0.01532 -0.01874 0.00986 D15 3.05791 -0.00543 0.00774 -0.06428 -0.05722 3.00070 D16 1.88395 -0.00498 -0.00853 -0.00526 -0.01502 1.86892 D17 -1.36493 -0.00708 0.00160 -0.05099 -0.05033 -1.41526 D18 -0.71327 -0.00967 -0.02248 0.07186 0.04576 -0.66751 D19 2.74590 -0.00184 0.03759 -0.05678 -0.01995 2.72595 D20 0.03443 0.00076 -0.00324 0.01700 0.01394 0.04837 D21 -0.00721 -0.00091 0.00074 -0.03031 -0.02947 -0.03668 D22 -2.71869 0.00169 -0.04009 0.04347 0.00442 -2.71427 D23 -1.56094 -0.00842 -0.00727 -0.02233 -0.02916 -1.59009 D24 1.95008 -0.00692 -0.04269 0.00684 -0.03554 1.91454 D25 1.48186 0.01294 0.00063 0.11043 0.11119 1.59305 D26 -2.07038 0.00950 0.04008 0.03462 0.07467 -1.99572 Item Value Threshold Converged? Maximum Force 0.075915 0.000450 NO RMS Force 0.014023 0.000300 NO Maximum Displacement 0.218784 0.001800 NO RMS Displacement 0.077000 0.001200 NO Predicted change in Energy=-2.386209D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077347 -0.819645 1.440808 2 6 0 -0.127150 -1.570862 2.596005 3 1 0 0.081804 0.275486 1.548006 4 1 0 -0.372845 -1.077534 0.408947 5 1 0 0.019313 -1.082196 3.584372 6 6 0 -0.138532 -2.991182 2.583122 7 6 0 -0.086344 -3.726433 1.422422 8 1 0 -0.019003 -3.495681 3.567784 9 1 0 0.066973 -4.822415 1.507114 10 1 0 -0.295751 -3.437048 0.383593 11 6 0 1.646171 -2.907535 0.525442 12 6 0 1.606482 -1.514356 0.581503 13 1 0 2.347858 -3.508566 1.117509 14 1 0 1.204366 -3.349137 -0.412824 15 1 0 1.170298 -1.022531 -0.339424 16 1 0 2.314580 -0.938856 1.195950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378872 0.000000 3 H 1.111815 2.133298 0.000000 4 H 1.103885 2.255429 1.826150 0.000000 5 H 2.161746 1.112257 2.448263 3.199552 0.000000 6 C 2.454424 1.420424 3.433821 2.905854 2.161398 7 C 2.906860 2.454679 4.007418 2.850593 3.417189 8 H 3.418859 2.158930 4.279178 3.993857 2.413845 9 H 4.005919 3.434525 5.098086 3.927282 4.278610 10 H 2.831290 2.899284 3.909132 2.360910 3.986174 11 C 2.857917 3.036214 3.691139 2.727435 3.916068 12 C 2.014027 2.658362 2.542106 2.034287 3.423900 13 H 3.635441 3.473659 4.431634 3.716746 4.170708 14 H 3.387782 3.740086 4.271170 2.884975 4.745624 15 H 2.183347 3.255884 2.536151 1.715919 4.089561 16 H 2.407380 2.884723 2.565903 2.803722 3.315624 6 7 8 9 10 6 C 0.000000 7 C 1.374971 0.000000 8 H 1.112819 2.158787 0.000000 9 H 2.133879 1.109889 2.452341 0.000000 10 H 2.249766 1.098526 3.196733 1.820194 0.000000 11 C 2.725107 2.115839 3.517751 2.669140 2.017812 12 C 3.038514 2.909654 3.935191 3.764319 2.711901 13 H 2.932207 2.462879 3.406765 2.660907 2.744525 14 H 3.302605 2.275172 4.166935 2.674018 1.700693 15 H 3.758976 3.463284 4.774640 4.366480 2.915810 16 H 3.486265 3.685961 4.196255 4.497843 3.703339 11 12 13 14 15 11 C 0.000000 12 C 1.394872 0.000000 13 H 1.097336 2.194041 0.000000 14 H 1.127185 2.125278 1.917006 0.000000 15 H 2.127837 1.131483 3.112824 2.328013 0.000000 16 H 2.184502 1.100068 2.571122 3.103254 1.916705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.260379 -1.448403 -0.484185 2 6 0 0.884705 -1.146733 0.222260 3 1 0 -0.726374 -2.441834 -0.305089 4 1 0 -0.704294 -0.956356 -1.367016 5 1 0 1.291033 -1.873127 0.960071 6 6 0 1.463222 0.150541 0.220638 7 6 0 0.920813 1.207619 -0.471405 8 1 0 2.288899 0.324763 0.946082 9 1 0 1.338582 2.219295 -0.287459 10 1 0 0.197805 1.224330 -1.298290 11 6 0 -1.056198 1.187341 0.282114 12 6 0 -1.563491 -0.111975 0.272229 13 1 0 -0.806660 1.723219 1.206620 14 1 0 -1.273813 1.779900 -0.651730 15 1 0 -2.154006 -0.375299 -0.656322 16 1 0 -1.783208 -0.655229 1.203223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3259148 3.9749669 2.4244776 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3347454103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996249 0.002422 -0.002916 0.086446 Ang= 9.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.142462254010 A.U. after 13 cycles NFock= 12 Conv=0.88D-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 0.003208401 0.010745099 0.010734792 2 6 -0.003190251 -0.020459982 -0.002805271 3 1 -0.000811551 -0.004804353 -0.000006389 4 1 -0.029024990 -0.005026947 0.012601174 5 1 -0.002891013 -0.001459489 -0.007255708 6 6 -0.001245364 0.019622610 -0.002956619 7 6 0.005424618 -0.011392227 0.011887229 8 1 -0.002740364 0.001418336 -0.007343996 9 1 -0.000117541 0.004652889 0.000283486 10 1 -0.030095640 0.004513157 0.009526874 11 6 0.008467182 0.016513503 -0.014899520 12 6 0.013835661 -0.013196133 -0.018674473 13 1 -0.003186089 0.001533093 -0.001560588 14 1 0.021666461 0.000566311 0.006425360 15 1 0.023900621 -0.001774182 0.005606388 16 1 -0.003200141 -0.001451686 -0.001562739 ------------------------------------------------------------------- Cartesian Forces: Max 0.030095640 RMS 0.011195453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023256391 RMS 0.006794543 Search for a local minimum. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.35D-02 DEPred=-2.39D-02 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 8.4853D-01 1.4658D+00 Trust test= 9.86D-01 RLast= 4.89D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.01481 0.01561 0.01860 0.02109 Eigenvalues --- 0.02251 0.02295 0.02360 0.02415 0.02740 Eigenvalues --- 0.03062 0.04606 0.06667 0.07776 0.11876 Eigenvalues --- 0.12952 0.14455 0.15244 0.15483 0.15774 Eigenvalues --- 0.15854 0.15915 0.15953 0.16024 0.16158 Eigenvalues --- 0.20500 0.31403 0.32092 0.33766 0.33807 Eigenvalues --- 0.33874 0.34587 0.34853 0.34918 0.35163 Eigenvalues --- 0.35298 0.47639 0.54306 0.56196 0.77753 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.37475728D-02 EMin= 4.64494100D-03 Quartic linear search produced a step of 0.40962. Iteration 1 RMS(Cart)= 0.04722473 RMS(Int)= 0.02770265 Iteration 2 RMS(Cart)= 0.02561658 RMS(Int)= 0.00125069 Iteration 3 RMS(Cart)= 0.00042319 RMS(Int)= 0.00120707 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00120707 Iteration 1 RMS(Cart)= 0.00014187 RMS(Int)= 0.00005114 Iteration 2 RMS(Cart)= 0.00003511 RMS(Int)= 0.00005601 Iteration 3 RMS(Cart)= 0.00001045 RMS(Int)= 0.00005911 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00006019 Iteration 5 RMS(Cart)= 0.00000100 RMS(Int)= 0.00006053 Iteration 6 RMS(Cart)= 0.00000031 RMS(Int)= 0.00006064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60569 -0.00866 0.01505 -0.00679 0.00774 2.61342 R2 2.10103 -0.00485 0.00180 -0.01011 -0.00832 2.09271 R3 2.08604 -0.00182 0.00456 -0.00498 -0.00048 2.08556 R4 3.80596 0.01380 0.00000 0.00000 0.00000 3.80596 R5 2.10186 -0.00747 -0.00317 -0.02023 -0.02340 2.07846 R6 2.68421 -0.02326 0.05289 -0.08470 -0.03263 2.65159 R7 3.24262 0.02231 0.09515 0.28832 0.38334 3.62596 R8 2.59832 -0.01000 0.01888 -0.01230 0.00621 2.60453 R9 2.10292 -0.00744 -0.00275 -0.01998 -0.02273 2.08019 R10 2.09739 -0.00459 0.00139 -0.00977 -0.00837 2.08902 R11 2.07591 -0.00040 0.00823 -0.00516 0.00368 2.07960 R12 3.99836 0.01275 0.00000 0.00000 0.00000 3.99836 R13 3.21384 0.01897 0.09416 0.25617 0.35118 3.56502 R14 2.63593 -0.01426 -0.00295 -0.00921 -0.01134 2.62459 R15 2.07366 -0.00372 -0.01155 -0.01335 -0.02490 2.04876 R16 2.13007 -0.01170 -0.01077 -0.03330 -0.04380 2.08627 R17 2.13819 -0.01384 -0.00945 -0.04342 -0.05237 2.08582 R18 2.07883 -0.00369 -0.01192 -0.01268 -0.02460 2.05422 A1 2.04994 0.00216 0.00847 0.00396 0.00869 2.05864 A2 2.27336 -0.00593 -0.01506 -0.03448 -0.05343 2.21993 A3 1.93752 0.00297 0.00173 0.00708 0.00502 1.94254 A4 2.09480 -0.00348 -0.01913 -0.01555 -0.03413 2.06067 A5 2.13821 0.00325 0.01203 0.00299 0.01338 2.15160 A6 2.03580 0.00013 0.00500 0.00998 0.01541 2.05121 A7 1.73093 -0.00472 -0.04130 -0.10571 -0.14711 1.58382 A8 2.14367 0.00314 0.01444 -0.00160 0.01146 2.15513 A9 2.03134 0.00023 0.00306 0.01343 0.01687 2.04821 A10 2.09491 -0.00336 -0.01941 -0.01287 -0.03169 2.06322 A11 2.05880 0.00158 0.00725 0.00892 0.01400 2.07281 A12 2.27863 -0.00492 -0.00796 -0.03482 -0.04446 2.23417 A13 1.93759 0.00286 -0.00079 0.01412 0.01098 1.94856 A14 1.86326 -0.00853 -0.04193 -0.14245 -0.18232 1.68094 A15 2.14547 -0.00022 -0.00502 -0.00118 -0.00632 2.13915 A16 1.99720 0.00214 0.00720 0.01459 0.02106 2.01826 A17 2.07736 -0.00139 -0.00082 -0.00381 -0.00443 2.07292 A18 1.99589 0.00202 0.00387 0.01212 0.01524 2.01113 A19 2.12545 0.00048 -0.00765 0.00972 0.00150 2.12695 A20 2.06616 -0.00110 -0.00196 0.00503 0.00265 2.06881 A21 1.54697 0.00454 -0.00158 0.00095 0.00111 1.54808 A22 1.54857 0.00152 -0.00066 -0.02860 -0.02785 1.52072 D1 -0.03082 -0.00023 -0.00082 -0.01332 -0.01363 -0.04445 D2 -2.98494 0.00035 0.01382 0.00243 0.01643 -2.96851 D3 -2.92403 0.00358 0.03037 0.11324 0.14360 -2.78043 D4 0.40503 0.00416 0.04501 0.12898 0.17366 0.57870 D5 -1.99819 -0.00263 0.01539 -0.10315 -0.08674 -2.08493 D6 1.37927 0.00098 0.04437 0.01694 0.06082 1.44009 D7 0.01262 -0.00106 -0.00139 -0.01917 -0.02078 -0.00815 D8 2.97966 -0.00137 -0.01690 -0.02712 -0.04496 2.93469 D9 -2.94743 -0.00012 0.01483 -0.00137 0.01413 -2.93331 D10 0.01960 -0.00042 -0.00067 -0.00932 -0.01006 0.00954 D11 0.69362 0.00152 -0.01459 -0.00777 -0.02109 0.67253 D12 2.97077 -0.00070 -0.02180 -0.01500 -0.03720 2.93357 D13 -0.32158 -0.00479 -0.03756 -0.12144 -0.15928 -0.48086 D14 0.00986 -0.00076 -0.00768 -0.00934 -0.01754 -0.00767 D15 3.00070 -0.00485 -0.02344 -0.11578 -0.13962 2.86108 D16 1.86892 0.00302 -0.00615 0.08510 0.07768 1.94660 D17 -1.41526 -0.00089 -0.02062 -0.01559 -0.03669 -1.45195 D18 -0.66751 -0.00438 0.01874 -0.03435 -0.01882 -0.68633 D19 2.72595 0.00239 -0.00817 0.05361 0.04476 2.77071 D20 0.04837 -0.00052 0.00571 -0.00875 -0.00310 0.04527 D21 -0.03668 0.00114 -0.01207 0.02657 0.01414 -0.02254 D22 -2.71427 -0.00177 0.00181 -0.03578 -0.03372 -2.74798 D23 -1.59009 0.00126 -0.01194 -0.01966 -0.03260 -1.62270 D24 1.91454 -0.00017 -0.01456 -0.04596 -0.06127 1.85328 D25 1.59305 -0.00356 0.04555 -0.04545 0.00119 1.59424 D26 -1.99572 -0.00034 0.03059 0.01589 0.04688 -1.94884 Item Value Threshold Converged? Maximum Force 0.023669 0.000450 NO RMS Force 0.006432 0.000300 NO Maximum Displacement 0.268715 0.001800 NO RMS Displacement 0.063210 0.001200 NO Predicted change in Energy=-1.550393D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053909 -0.818458 1.431266 2 6 0 -0.117259 -1.586731 2.579453 3 1 0 0.116059 0.270036 1.543772 4 1 0 -0.486706 -1.056728 0.444397 5 1 0 0.046526 -1.087622 3.545782 6 6 0 -0.125669 -2.989814 2.567493 7 6 0 -0.081120 -3.740587 1.412527 8 1 0 0.023217 -3.504724 3.528970 9 1 0 0.108938 -4.826746 1.491129 10 1 0 -0.437949 -3.462503 0.409339 11 6 0 1.645851 -2.891762 0.532844 12 6 0 1.628669 -1.503295 0.561649 13 1 0 2.273794 -3.481362 1.191220 14 1 0 1.265483 -3.355059 -0.394254 15 1 0 1.256182 -1.018234 -0.357196 16 1 0 2.278764 -0.934903 1.221938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382965 0.000000 3 H 1.107414 2.138846 0.000000 4 H 1.103629 2.230664 1.825446 0.000000 5 H 2.133943 1.099875 2.419941 3.147043 0.000000 6 C 2.451724 1.403159 3.425356 2.893909 2.145934 7 C 2.922316 2.449922 4.017612 2.881819 3.406654 8 H 3.409155 2.144764 4.265964 3.970806 2.417272 9 H 4.012041 3.425392 5.097059 3.957711 4.266912 10 H 2.860559 2.886306 3.940268 2.406525 3.963843 11 C 2.827531 3.000045 3.655025 2.814777 3.858828 12 C 2.014027 2.669600 2.529280 2.165175 3.403088 13 H 3.544980 3.351709 4.342016 3.749261 4.029227 14 H 3.392295 3.725842 4.268306 3.009291 4.706486 15 H 2.225948 3.291419 2.563825 1.918773 4.086724 16 H 2.344940 2.829957 2.496548 2.875281 3.225905 6 7 8 9 10 6 C 0.000000 7 C 1.378257 0.000000 8 H 1.100789 2.132100 0.000000 9 H 2.141943 1.105460 2.430615 0.000000 10 H 2.231275 1.100475 3.153817 1.824969 0.000000 11 C 2.699573 2.115839 3.461999 2.650391 2.164075 12 C 3.051369 2.941572 3.922778 3.770788 2.851772 13 H 2.809479 2.379452 3.245107 2.566438 2.822276 14 H 3.292515 2.286139 4.117926 2.656714 1.886528 15 H 3.788198 3.511624 4.775471 4.386028 3.071173 16 H 3.437219 3.671136 4.124787 4.463972 3.798633 11 12 13 14 15 11 C 0.000000 12 C 1.388872 0.000000 13 H 1.084158 2.173774 0.000000 14 H 1.104009 2.115345 1.883181 0.000000 15 H 2.110479 1.103770 3.082227 2.337138 0.000000 16 H 2.169037 1.087048 2.546648 3.081553 1.883158 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643324 -1.320351 -0.478246 2 6 0 0.548680 -1.323257 0.222974 3 1 0 -1.356817 -2.146668 -0.292522 4 1 0 -0.850164 -0.820733 -1.440325 5 1 0 0.712536 -2.121413 0.961774 6 6 0 1.440159 -0.239716 0.230466 7 6 0 1.221794 0.929342 -0.466106 8 1 0 2.254945 -0.260202 0.970359 9 1 0 1.864387 1.803308 -0.253273 10 1 0 0.638137 1.069671 -1.388439 11 6 0 -0.701180 1.403473 0.278302 12 6 0 -1.560641 0.312586 0.262259 13 1 0 -0.256652 1.782760 1.191503 14 1 0 -0.756059 2.067820 -0.601736 15 1 0 -2.219085 0.245352 -0.621052 16 1 0 -1.864163 -0.192354 1.175814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3402178 3.9836130 2.4349092 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5070394362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990962 -0.000234 0.003462 0.134097 Ang= -15.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.124764508010 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 1.0058 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 -0.000140252 0.004956430 -0.000748870 2 6 -0.001108551 -0.011685168 -0.004083070 3 1 0.000555554 -0.002647929 0.000445114 4 1 -0.014954222 -0.004790745 0.008691865 5 1 -0.001681819 0.000652509 0.002406399 6 6 -0.001526664 0.011249032 -0.004529517 7 6 0.003675223 -0.002857961 -0.000749298 8 1 -0.001593093 -0.000722736 0.001996710 9 1 0.000500333 0.002772270 0.000740182 10 1 -0.016861854 0.004027849 0.008044871 11 6 -0.001201235 0.006621239 -0.006627458 12 6 -0.002840024 -0.008227485 -0.003621895 13 1 0.006898289 -0.003590065 0.002783784 14 1 0.011581777 -0.004014183 -0.002637932 15 1 0.012157297 0.005050874 -0.004581846 16 1 0.006539241 0.003206069 0.002470961 ------------------------------------------------------------------- Cartesian Forces: Max 0.016861854 RMS 0.005999428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012884746 RMS 0.003658287 Search for a local minimum. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.77D-02 DEPred=-1.55D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-01 DXNew= 1.4270D+00 2.0646D+00 Trust test= 1.14D+00 RLast= 6.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.01411 0.01632 0.01716 0.02120 Eigenvalues --- 0.02259 0.02316 0.02412 0.02647 0.02752 Eigenvalues --- 0.03248 0.03709 0.06782 0.08142 0.12002 Eigenvalues --- 0.13231 0.14196 0.15398 0.15543 0.15590 Eigenvalues --- 0.15763 0.15835 0.15864 0.15969 0.16259 Eigenvalues --- 0.20283 0.32015 0.32652 0.33874 0.34328 Eigenvalues --- 0.34526 0.34849 0.34883 0.35106 0.35298 Eigenvalues --- 0.36799 0.47568 0.54326 0.56341 0.75729 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.25618350D-02 EMin= 4.59804909D-03 Quartic linear search produced a step of 0.87886. Iteration 1 RMS(Cart)= 0.08338242 RMS(Int)= 0.04798859 Iteration 2 RMS(Cart)= 0.03648410 RMS(Int)= 0.00976063 Iteration 3 RMS(Cart)= 0.00963060 RMS(Int)= 0.00435178 Iteration 4 RMS(Cart)= 0.00005934 RMS(Int)= 0.00435158 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00435158 Iteration 1 RMS(Cart)= 0.00031876 RMS(Int)= 0.00013061 Iteration 2 RMS(Cart)= 0.00009019 RMS(Int)= 0.00014349 Iteration 3 RMS(Cart)= 0.00002673 RMS(Int)= 0.00015165 Iteration 4 RMS(Cart)= 0.00000799 RMS(Int)= 0.00015440 Iteration 5 RMS(Cart)= 0.00000239 RMS(Int)= 0.00015525 Iteration 6 RMS(Cart)= 0.00000072 RMS(Int)= 0.00015551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61342 -0.00247 0.00680 0.01031 0.01616 2.62959 R2 2.09271 -0.00247 -0.00731 -0.00237 -0.00968 2.08303 R3 2.08556 -0.00293 -0.00042 -0.01188 -0.01118 2.07438 R4 3.80596 0.00736 0.00000 0.00000 0.00000 3.80596 R5 2.07846 0.00216 -0.02056 0.01912 -0.00144 2.07702 R6 2.65159 -0.01288 -0.02867 -0.01001 -0.04100 2.61058 R7 3.62596 0.01154 0.33690 0.13143 0.46670 4.09266 R8 2.60453 -0.00313 0.00546 0.01205 0.01604 2.62056 R9 2.08019 0.00187 -0.01998 0.01797 -0.00200 2.07819 R10 2.08902 -0.00259 -0.00736 -0.00375 -0.01111 2.07791 R11 2.07960 -0.00236 0.00324 -0.00480 -0.00133 2.07827 R12 3.99836 0.00542 0.00000 0.00000 0.00000 3.99836 R13 3.56502 0.01160 0.30863 0.18298 0.49384 4.05886 R14 2.62459 -0.00057 -0.00996 0.02305 0.01540 2.63998 R15 2.04876 0.00764 -0.02189 0.03517 0.01328 2.06205 R16 2.08627 -0.00062 -0.03849 0.00950 -0.02736 2.05891 R17 2.08582 0.00153 -0.04603 0.02587 -0.01954 2.06628 R18 2.05422 0.00709 -0.02162 0.03243 0.01081 2.06503 A1 2.05864 0.00023 0.00764 0.01151 0.01229 2.07093 A2 2.21993 -0.00341 -0.04695 -0.05966 -0.12275 2.09719 A3 1.94254 0.00232 0.00441 0.02448 0.02014 1.96268 A4 2.06067 0.00076 -0.03000 0.02673 0.00216 2.06283 A5 2.15160 0.00000 0.01176 -0.04156 -0.04057 2.11103 A6 2.05121 -0.00065 0.01354 0.01950 0.03788 2.08909 A7 1.58382 -0.00350 -0.12929 -0.09750 -0.22418 1.35964 A8 2.15513 0.00076 0.01007 -0.03119 -0.03240 2.12274 A9 2.04821 -0.00082 0.01483 0.01466 0.03503 2.08324 A10 2.06322 0.00018 -0.02785 0.01895 -0.00364 2.05957 A11 2.07281 -0.00040 0.01231 0.00132 0.00983 2.08264 A12 2.23417 -0.00244 -0.03907 -0.03365 -0.08387 2.15030 A13 1.94856 0.00217 0.00965 0.01622 0.02100 1.96957 A14 1.68094 -0.00349 -0.16024 -0.07433 -0.23173 1.44921 A15 2.13915 0.00005 -0.00556 -0.01713 -0.02625 2.11290 A16 2.01826 0.00064 0.01851 0.01961 0.04444 2.06271 A17 2.07292 -0.00072 -0.00389 -0.00966 -0.01645 2.05647 A18 2.01113 0.00019 0.01340 0.00575 0.02208 2.03321 A19 2.12695 -0.00011 0.00132 -0.03938 -0.04343 2.08352 A20 2.06881 -0.00072 0.00233 -0.03071 -0.03420 2.03461 A21 1.54808 0.00059 0.00098 -0.02659 -0.02114 1.52695 A22 1.52072 0.00075 -0.02447 -0.00469 -0.02902 1.49170 D1 -0.04445 0.00027 -0.01198 0.01964 0.01021 -0.03424 D2 -2.96851 -0.00024 0.01444 -0.00860 0.00814 -2.96037 D3 -2.78043 0.00238 0.12620 0.08680 0.21237 -2.56806 D4 0.57870 0.00188 0.15262 0.05856 0.21029 0.78899 D5 -2.08493 -0.00341 -0.07623 -0.07209 -0.14283 -2.22777 D6 1.44009 -0.00111 0.05345 -0.00761 0.04678 1.48688 D7 -0.00815 -0.00023 -0.01826 0.00674 -0.00990 -0.01805 D8 2.93469 0.00051 -0.03952 0.02351 -0.01586 2.91883 D9 -2.93331 -0.00090 0.01241 -0.02225 -0.00767 -2.94098 D10 0.00954 -0.00015 -0.00884 -0.00548 -0.01364 -0.00410 D11 0.67253 0.00313 -0.01854 0.10631 0.08271 0.75524 D12 2.93357 0.00053 -0.03269 0.00269 -0.03193 2.90165 D13 -0.48086 -0.00235 -0.13999 -0.07240 -0.21028 -0.69115 D14 -0.00767 -0.00011 -0.01541 -0.01369 -0.03023 -0.03791 D15 2.86108 -0.00300 -0.12271 -0.08879 -0.20859 2.65249 D16 1.94660 0.00478 0.06827 0.16880 0.23123 2.17783 D17 -1.45195 0.00178 -0.03225 0.09679 0.06296 -1.38899 D18 -0.68633 -0.00091 -0.01654 -0.03334 -0.04572 -0.73205 D19 2.77071 -0.00130 0.03934 -0.13999 -0.10093 2.66978 D20 0.04527 0.00053 -0.00272 0.03322 0.02964 0.07491 D21 -0.02254 -0.00106 0.01243 -0.11574 -0.10396 -0.12651 D22 -2.74798 0.00076 -0.02963 0.05747 0.02661 -2.72137 D23 -1.62270 0.00475 -0.02865 0.18568 0.15516 -1.46754 D24 1.85328 0.00483 -0.05385 0.21084 0.15482 2.00810 D25 1.59424 -0.00241 0.00105 0.05845 0.06032 1.65457 D26 -1.94884 -0.00402 0.04120 -0.11124 -0.06937 -2.01821 Item Value Threshold Converged? Maximum Force 0.013087 0.000450 NO RMS Force 0.003509 0.000300 NO Maximum Displacement 0.357864 0.001800 NO RMS Displacement 0.101447 0.001200 NO Predicted change in Energy=-1.167273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061283 -0.836840 1.416308 2 6 0 -0.137737 -1.571449 2.595642 3 1 0 0.103462 0.251150 1.481001 4 1 0 -0.676079 -1.117065 0.551162 5 1 0 0.002343 -1.040806 3.547928 6 6 0 -0.129175 -2.952717 2.574172 7 6 0 -0.065903 -3.661045 1.383659 8 1 0 0.022060 -3.505650 3.512680 9 1 0 0.166825 -4.735442 1.407938 10 1 0 -0.609493 -3.362281 0.475501 11 6 0 1.718124 -2.941946 0.502230 12 6 0 1.630986 -1.550391 0.589641 13 1 0 2.406892 -3.503772 1.135193 14 1 0 1.349787 -3.424806 -0.402340 15 1 0 1.307735 -1.024244 -0.312724 16 1 0 2.312328 -1.011185 1.252339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391519 0.000000 3 H 1.102292 2.149992 0.000000 4 H 1.097714 2.162447 1.828741 0.000000 5 H 2.142301 1.099114 2.439582 3.073545 0.000000 6 C 2.412922 1.381462 3.393215 2.785910 2.149628 7 C 2.824398 2.416708 3.917069 2.745397 3.399172 8 H 3.394741 2.146539 4.271755 3.868246 2.465175 9 H 3.905278 3.393266 4.987529 3.812769 4.272814 10 H 2.750182 2.815072 3.817881 2.247477 3.899153 11 C 2.904015 3.115262 3.709581 3.010781 3.979260 12 C 2.014027 2.674483 2.524559 2.347722 3.415203 13 H 3.644645 3.513107 4.418689 3.942357 4.203492 14 H 3.463548 3.825645 4.314273 3.215428 4.806629 15 H 2.213341 3.293541 2.508854 2.165741 4.075408 16 H 2.385647 2.849768 2.554381 3.071391 3.256784 6 7 8 9 10 6 C 0.000000 7 C 1.386742 0.000000 8 H 1.099729 2.136496 0.000000 9 H 2.150773 1.099582 2.441983 0.000000 10 H 2.191545 1.099773 3.105458 1.832398 0.000000 11 C 2.775891 2.115839 3.501028 2.538398 2.365417 12 C 3.000508 2.822191 3.867278 3.599713 2.883699 13 H 2.967483 2.490218 3.367472 2.570856 3.090921 14 H 3.357056 2.291240 4.134825 2.528691 2.147858 15 H 3.757377 3.423057 4.737515 4.246804 3.124656 16 H 3.387880 3.563003 4.071465 4.300871 3.829905 11 12 13 14 15 11 C 0.000000 12 C 1.397019 0.000000 13 H 1.091187 2.171487 0.000000 14 H 1.089529 2.139284 1.867542 0.000000 15 H 2.123712 1.093427 3.074519 2.402603 0.000000 16 H 2.154897 1.092767 2.497130 3.080587 1.859785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628557 -1.316037 -0.467127 2 6 0 1.397975 -0.416101 0.263924 3 1 0 0.780227 -2.395584 -0.303965 4 1 0 0.342912 -1.084406 -1.501405 5 1 0 2.106372 -0.818288 1.001806 6 6 0 1.107519 0.934474 0.259502 7 6 0 0.057365 1.449941 -0.485162 8 1 0 1.587400 1.591639 0.999267 9 1 0 -0.286318 2.476562 -0.292775 10 1 0 -0.193449 1.098126 -1.496507 11 6 0 -1.613039 0.383007 0.255226 12 6 0 -1.220999 -0.957836 0.245009 13 1 0 -1.709643 0.934197 1.192001 14 1 0 -2.128063 0.775255 -0.621111 15 1 0 -1.567255 -1.560874 -0.598813 16 1 0 -1.076452 -1.481321 1.193276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4406834 3.8844697 2.4513306 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4409717409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.904170 0.009956 0.010312 -0.426933 Ang= 50.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.114747457195 A.U. after 14 cycles NFock= 13 Conv=0.63D-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 0.007647231 0.000560853 -0.009560878 2 6 0.003280953 -0.005132178 0.007161678 3 1 0.002851830 -0.000519599 0.000162467 4 1 -0.002874128 -0.003355431 -0.002821757 5 1 -0.001035701 -0.000474583 0.003141636 6 6 0.001797397 0.003403319 0.005627477 7 6 0.015518893 -0.005396230 -0.014813858 8 1 -0.001322765 0.000057727 0.003013896 9 1 -0.001180900 -0.001406758 0.001689494 10 1 -0.003446225 0.003637753 0.002464549 11 6 -0.028492047 -0.002283623 0.016922747 12 6 -0.011420563 0.009201167 0.002878775 13 1 0.002174420 -0.001792223 0.001457251 14 1 0.006715042 -0.004767497 -0.010061046 15 1 0.006302389 0.005699815 -0.010001718 16 1 0.003484173 0.002567489 0.002739287 ------------------------------------------------------------------- Cartesian Forces: Max 0.028492047 RMS 0.007323150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015231075 RMS 0.004969083 Search for a local minimum. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.00D-02 DEPred=-1.17D-02 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 9.77D-01 DXNew= 2.4000D+00 2.9302D+00 Trust test= 8.58D-01 RLast= 9.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00496 0.01081 0.01722 0.01791 0.02165 Eigenvalues --- 0.02395 0.02475 0.02627 0.02796 0.03321 Eigenvalues --- 0.03679 0.03998 0.06933 0.09162 0.12902 Eigenvalues --- 0.13053 0.13469 0.14698 0.15153 0.15654 Eigenvalues --- 0.15747 0.15804 0.15863 0.16070 0.16254 Eigenvalues --- 0.20199 0.32142 0.32952 0.33886 0.34466 Eigenvalues --- 0.34604 0.34851 0.34923 0.35291 0.35459 Eigenvalues --- 0.36418 0.47471 0.54250 0.56460 0.78062 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.12389980D-02 EMin= 4.95617834D-03 Quartic linear search produced a step of -0.03311. Iteration 1 RMS(Cart)= 0.10354179 RMS(Int)= 0.00813542 Iteration 2 RMS(Cart)= 0.01056570 RMS(Int)= 0.00177800 Iteration 3 RMS(Cart)= 0.00008164 RMS(Int)= 0.00177732 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00177732 Iteration 1 RMS(Cart)= 0.00039197 RMS(Int)= 0.00013028 Iteration 2 RMS(Cart)= 0.00008692 RMS(Int)= 0.00014203 Iteration 3 RMS(Cart)= 0.00002402 RMS(Int)= 0.00014899 Iteration 4 RMS(Cart)= 0.00000702 RMS(Int)= 0.00015126 Iteration 5 RMS(Cart)= 0.00000207 RMS(Int)= 0.00015195 Iteration 6 RMS(Cart)= 0.00000061 RMS(Int)= 0.00015215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62959 0.01306 -0.00054 0.03031 0.02864 2.65823 R2 2.08303 -0.00008 0.00032 -0.00484 -0.00452 2.07851 R3 2.07438 0.00628 0.00037 0.01065 0.01067 2.08505 R4 3.80596 -0.01523 0.00000 0.00000 0.00000 3.80596 R5 2.07702 0.00236 0.00005 0.00851 0.00856 2.08558 R6 2.61058 0.00050 0.00136 -0.00375 -0.00412 2.60647 R7 4.09266 0.00557 -0.01545 0.28498 0.27051 4.36317 R8 2.62056 0.00820 -0.00053 0.02124 0.02012 2.64069 R9 2.07819 0.00236 0.00007 0.00806 0.00813 2.08631 R10 2.07791 0.00116 0.00037 -0.00298 -0.00261 2.07530 R11 2.07827 0.00371 0.00004 0.00280 0.00425 2.08253 R12 3.99836 -0.01344 0.00000 0.00000 0.00000 3.99836 R13 4.05886 0.00033 -0.01635 0.21142 0.19187 4.25073 R14 2.63998 0.00720 -0.00051 0.01593 0.01711 2.65710 R15 2.06205 0.00314 -0.00044 0.01923 0.01880 2.08084 R16 2.05891 0.00788 0.00091 0.01019 0.01109 2.07000 R17 2.06628 0.00345 0.00065 0.00053 0.00252 2.06880 R18 2.06503 0.00510 -0.00036 0.02196 0.02161 2.08664 A1 2.07093 -0.00184 -0.00041 0.00385 0.00327 2.07420 A2 2.09719 0.00239 0.00406 -0.02399 -0.01711 2.08008 A3 1.96268 0.00102 -0.00067 0.01727 0.01598 1.97866 A4 2.06283 0.00119 -0.00007 0.00798 0.00893 2.07176 A5 2.11103 0.00177 0.00134 -0.00498 -0.00690 2.10412 A6 2.08909 -0.00263 -0.00125 0.00323 0.00348 2.09257 A7 1.35964 0.00485 0.00742 -0.04498 -0.04068 1.31896 A8 2.12274 -0.00058 0.00107 -0.01570 -0.01734 2.10539 A9 2.08324 -0.00127 -0.00116 0.01191 0.01124 2.09449 A10 2.05957 0.00215 0.00012 0.01245 0.01373 2.07330 A11 2.08264 -0.00021 -0.00033 0.00883 0.00744 2.09008 A12 2.15030 -0.00246 0.00278 -0.07695 -0.07664 2.07366 A13 1.96957 0.00202 -0.00070 0.02740 0.02433 1.99390 A14 1.44921 -0.00375 0.00767 -0.11467 -0.10625 1.34296 A15 2.11290 -0.00189 0.00087 -0.03754 -0.03876 2.07414 A16 2.06271 0.00061 -0.00147 0.02736 0.02106 2.08377 A17 2.05647 -0.00060 0.00054 -0.03305 -0.03496 2.02151 A18 2.03321 0.00465 -0.00073 0.04858 0.04656 2.07977 A19 2.08352 -0.00121 0.00144 -0.01209 -0.01154 2.07198 A20 2.03461 -0.00200 0.00113 -0.01056 -0.00910 2.02551 A21 1.52695 -0.00740 0.00070 -0.02380 -0.02566 1.50128 A22 1.49170 -0.01327 0.00096 -0.08761 -0.08487 1.40684 D1 -0.03424 0.00157 -0.00034 0.05484 0.05418 0.01994 D2 -2.96037 0.00020 -0.00027 0.02166 0.02249 -2.93788 D3 -2.56806 -0.00158 -0.00703 0.05407 0.04492 -2.52315 D4 0.78899 -0.00294 -0.00696 0.02088 0.01322 0.80221 D5 -2.22777 -0.00179 0.00473 -0.11722 -0.11020 -2.33797 D6 1.48688 -0.00379 -0.00155 -0.11469 -0.11565 1.37123 D7 -0.01805 -0.00036 0.00033 -0.02238 -0.02473 -0.04278 D8 2.91883 0.00158 0.00053 0.02881 0.02660 2.94544 D9 -2.94098 -0.00222 0.00025 -0.05662 -0.05744 -2.99842 D10 -0.00410 -0.00028 0.00045 -0.00543 -0.00611 -0.01021 D11 0.75524 -0.00554 -0.00274 -0.00895 -0.00851 0.74672 D12 2.90165 0.00136 0.00106 0.03436 0.03412 2.93576 D13 -0.69115 0.00013 0.00696 -0.06587 -0.06156 -0.75271 D14 -0.03791 -0.00018 0.00100 -0.01616 -0.01638 -0.05429 D15 2.65249 -0.00140 0.00691 -0.11638 -0.11206 2.54043 D16 2.17783 -0.00114 -0.00766 -0.00575 -0.01353 2.16431 D17 -1.38899 -0.00272 -0.00208 -0.10240 -0.10628 -1.49527 D18 -0.73205 -0.00990 0.00151 -0.10155 -0.10389 -0.83594 D19 2.66978 -0.00135 0.00334 -0.00729 -0.00365 2.66613 D20 0.07491 -0.00349 -0.00098 -0.05361 -0.05375 0.02116 D21 -0.12651 0.00490 0.00344 0.13990 0.14406 0.01755 D22 -2.72137 0.00276 -0.00088 0.09357 0.09396 -2.62741 D23 -1.46754 -0.01110 -0.00514 -0.18829 -0.19406 -1.66160 D24 2.00810 -0.00478 -0.00513 -0.04450 -0.04945 1.95865 D25 1.65457 -0.00306 -0.00200 -0.19876 -0.19775 1.45682 D26 -2.01821 -0.00081 0.00230 -0.15493 -0.15034 -2.16856 Item Value Threshold Converged? Maximum Force 0.013215 0.000450 NO RMS Force 0.004261 0.000300 NO Maximum Displacement 0.242057 0.001800 NO RMS Displacement 0.106118 0.001200 NO Predicted change in Energy=-7.737940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034610 -0.908142 1.389136 2 6 0 -0.118617 -1.626081 2.595883 3 1 0 0.160257 0.173669 1.427804 4 1 0 -0.671207 -1.208064 0.539313 5 1 0 -0.005343 -1.078523 3.547397 6 6 0 -0.121126 -3.005359 2.592526 7 6 0 -0.091700 -3.714447 1.388770 8 1 0 -0.000253 -3.559987 3.539447 9 1 0 0.100965 -4.795577 1.397677 10 1 0 -0.730124 -3.375449 0.556932 11 6 0 1.643344 -2.842579 0.548385 12 6 0 1.706019 -1.438086 0.525612 13 1 0 2.313617 -3.393227 1.226630 14 1 0 1.327607 -3.381274 -0.351624 15 1 0 1.421623 -0.906153 -0.387987 16 1 0 2.440419 -0.929212 1.174429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406675 0.000000 3 H 1.099902 2.163627 0.000000 4 H 1.103362 2.170156 1.841178 0.000000 5 H 2.165174 1.103643 2.467404 3.083622 0.000000 6 C 2.419494 1.379284 3.397348 2.783621 2.153573 7 C 2.806885 2.412285 3.896466 2.709126 3.408111 8 H 3.414279 2.155067 4.292434 3.870727 2.481481 9 H 3.889808 3.395529 4.969691 3.768725 4.295240 10 H 2.695164 2.755277 3.761308 2.168258 3.839799 11 C 2.695262 2.962537 3.474288 2.833526 3.850212 12 C 2.014026 2.765983 2.408544 2.388368 3.491307 13 H 3.422897 3.303547 4.171352 3.762515 4.015145 14 H 3.316965 3.722911 4.143270 3.084132 4.720358 15 H 2.297560 3.434257 2.460519 2.308890 4.189652 16 H 2.484414 3.009124 2.545523 3.188001 3.411015 6 7 8 9 10 6 C 0.000000 7 C 1.397391 0.000000 8 H 1.104030 2.158155 0.000000 9 H 2.163763 1.098199 2.474694 0.000000 10 H 2.156731 1.102025 3.076063 1.847789 0.000000 11 C 2.705248 2.115840 3.487483 2.629531 2.432566 12 C 3.172843 3.026326 4.061653 3.822229 3.112739 13 H 2.818526 2.432082 3.275810 2.625200 3.116596 14 H 3.302750 2.270332 4.115287 2.562217 2.249392 15 H 3.958560 3.651510 4.948667 4.478879 3.408858 16 H 3.589275 3.770292 4.297810 4.524562 4.051879 11 12 13 14 15 11 C 0.000000 12 C 1.406074 0.000000 13 H 1.101133 2.164064 0.000000 14 H 1.095399 2.165344 1.860979 0.000000 15 H 2.162336 1.094759 3.096478 2.477173 0.000000 16 H 2.165232 1.104201 2.467827 3.095124 1.865374 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.387417 -1.312677 -0.506854 2 6 0 0.789897 -1.193783 0.253758 3 1 0 -1.019794 -2.202188 -0.370278 4 1 0 -0.404654 -0.917403 -1.536839 5 1 0 1.054242 -2.006627 0.951923 6 6 0 1.481280 -0.000973 0.293996 7 6 0 1.053859 1.095454 -0.459570 8 1 0 2.291269 0.143113 1.030228 9 1 0 1.489086 2.086664 -0.274847 10 1 0 0.728560 0.930779 -1.499532 11 6 0 -0.935026 1.214798 0.252378 12 6 0 -1.690942 0.029278 0.238987 13 1 0 -0.619927 1.632891 1.221091 14 1 0 -1.052408 1.936455 -0.563300 15 1 0 -2.372522 -0.159391 -0.596687 16 1 0 -1.963758 -0.436874 1.202072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5674584 3.7482940 2.4431535 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1538395898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.937274 -0.015827 0.002375 0.348225 Ang= -40.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.114273453959 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.019791719 0.003280993 -0.009857463 2 6 0.004742462 -0.002615818 0.003032398 3 1 -0.003155738 0.002439656 0.002696837 4 1 0.001221880 -0.001843602 -0.000091424 5 1 -0.000675669 -0.001478746 -0.001248158 6 6 0.000350399 0.004958991 0.006370071 7 6 0.012326996 0.011114792 -0.009745362 8 1 -0.000242528 0.001890108 -0.000531391 9 1 0.002937596 0.000722747 -0.000331227 10 1 0.001446315 0.000093731 -0.001226614 11 6 -0.010980908 -0.018259760 0.005058722 12 6 -0.033919598 -0.001546615 0.021690291 13 1 -0.000254647 0.000578321 -0.001257932 14 1 0.005633540 -0.000412450 -0.006939496 15 1 0.004947555 0.001688117 -0.006493593 16 1 -0.004169374 -0.000610465 -0.001125661 ------------------------------------------------------------------- Cartesian Forces: Max 0.033919598 RMS 0.008287229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024470996 RMS 0.006143052 Search for a local minimum. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.74D-04 DEPred=-7.74D-03 R= 6.13D-02 Trust test= 6.13D-02 RLast= 5.98D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00767 0.01326 0.01718 0.01789 0.02161 Eigenvalues --- 0.02503 0.02558 0.02755 0.02927 0.03322 Eigenvalues --- 0.04126 0.04888 0.07538 0.09532 0.12766 Eigenvalues --- 0.13109 0.13619 0.14401 0.15156 0.15394 Eigenvalues --- 0.15571 0.15659 0.15871 0.16159 0.17552 Eigenvalues --- 0.20637 0.31876 0.32702 0.33933 0.34137 Eigenvalues --- 0.34686 0.34851 0.34967 0.34983 0.35378 Eigenvalues --- 0.36580 0.46461 0.54572 0.56430 0.75998 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.60536310D-03 EMin= 7.66630155D-03 Quartic linear search produced a step of -0.47916. Iteration 1 RMS(Cart)= 0.07574997 RMS(Int)= 0.00308315 Iteration 2 RMS(Cart)= 0.00375494 RMS(Int)= 0.00100042 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00100040 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00100040 Iteration 1 RMS(Cart)= 0.00040759 RMS(Int)= 0.00017768 Iteration 2 RMS(Cart)= 0.00012065 RMS(Int)= 0.00019534 Iteration 3 RMS(Cart)= 0.00003580 RMS(Int)= 0.00020651 Iteration 4 RMS(Cart)= 0.00001063 RMS(Int)= 0.00021025 Iteration 5 RMS(Cart)= 0.00000316 RMS(Int)= 0.00021139 Iteration 6 RMS(Cart)= 0.00000094 RMS(Int)= 0.00021173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65823 -0.00023 -0.01372 0.02194 0.00933 2.66756 R2 2.07851 0.00194 0.00216 0.00074 0.00290 2.08141 R3 2.08505 0.00518 -0.00511 0.02024 0.01589 2.10095 R4 3.80596 -0.01888 0.00000 0.00000 0.00000 3.80596 R5 2.08558 -0.00188 -0.00410 0.00377 -0.00033 2.08526 R6 2.60647 -0.00350 0.00197 -0.02354 -0.02134 2.58513 R7 4.36317 -0.00519 -0.12962 0.12524 -0.00592 4.35725 R8 2.64069 0.00859 -0.00964 0.01981 0.00929 2.64998 R9 2.08631 -0.00143 -0.00389 0.00426 0.00036 2.08668 R10 2.07530 -0.00020 0.00125 0.00077 0.00202 2.07732 R11 2.08253 0.00201 -0.00204 0.00891 0.00607 2.08860 R12 3.99836 -0.02447 0.00000 0.00000 0.00000 3.99836 R13 4.25073 0.00478 -0.09194 0.12857 0.03843 4.28917 R14 2.65710 0.00217 -0.00820 0.01211 0.00367 2.66077 R15 2.08084 -0.00122 -0.00901 0.01098 0.00197 2.08282 R16 2.07000 -0.00288 -0.00532 0.01310 0.00867 2.07868 R17 2.06880 0.00737 -0.00121 0.01541 0.01331 2.08211 R18 2.08664 -0.00372 -0.01035 0.01234 0.00199 2.08862 A1 2.07420 -0.00063 -0.00157 -0.00977 -0.01174 2.06246 A2 2.08008 -0.00127 0.00820 0.00703 0.01393 2.09401 A3 1.97866 0.00118 -0.00766 0.01262 0.00535 1.98401 A4 2.07176 0.00123 -0.00428 0.01280 0.00736 2.07912 A5 2.10412 -0.00075 0.00331 0.01616 0.02028 2.12440 A6 2.09257 -0.00019 -0.00167 -0.01557 -0.01868 2.07389 A7 1.31896 -0.00504 0.01949 0.02774 0.04871 1.36767 A8 2.10539 0.00234 0.00831 0.00983 0.01761 2.12300 A9 2.09449 -0.00238 -0.00539 -0.01579 -0.02068 2.07381 A10 2.07330 0.00012 -0.00658 0.01208 0.00574 2.07904 A11 2.09008 -0.00245 -0.00356 -0.00563 -0.00875 2.08133 A12 2.07366 0.00391 0.03672 -0.00249 0.03527 2.10893 A13 1.99390 0.00022 -0.01166 0.01339 0.00202 1.99591 A14 1.34296 0.00644 0.05091 -0.00038 0.04923 1.39219 A15 2.07414 -0.00075 0.01857 -0.01243 0.00665 2.08079 A16 2.08377 0.00393 -0.01009 0.02002 0.01191 2.09568 A17 2.02151 -0.00142 0.01675 -0.01489 0.00266 2.02417 A18 2.07977 -0.00186 -0.02231 0.02355 0.00033 2.08010 A19 2.07198 -0.00180 0.00553 -0.00742 -0.00122 2.07076 A20 2.02551 0.00028 0.00436 -0.01358 -0.00880 2.01671 A21 1.50128 -0.01675 0.01230 -0.09034 -0.07637 1.42491 A22 1.40684 -0.00637 0.04066 -0.08401 -0.04448 1.36236 D1 0.01994 -0.00024 -0.02596 0.04378 0.01788 0.03782 D2 -2.93788 -0.00201 -0.01077 -0.03721 -0.04929 -2.98718 D3 -2.52315 0.00065 -0.02152 0.02183 0.00246 -2.52069 D4 0.80221 -0.00113 -0.00634 -0.05916 -0.06471 0.73750 D5 -2.33797 0.00472 0.05280 0.05122 0.10074 -2.23722 D6 1.37123 0.00610 0.05541 0.03760 0.09172 1.46295 D7 -0.04278 0.00148 0.01185 0.04226 0.05591 0.01313 D8 2.94544 0.00207 -0.01275 0.08997 0.07830 3.02373 D9 -2.99842 -0.00047 0.02752 -0.04271 -0.01378 -3.01221 D10 -0.01021 0.00013 0.00293 0.00499 0.00861 -0.00160 D11 0.74672 0.01152 0.00408 -0.00647 -0.00243 0.74430 D12 2.93576 -0.00037 -0.01635 0.01445 -0.00219 2.93357 D13 -0.75271 0.00305 0.02950 0.02908 0.05997 -0.69274 D14 -0.05429 -0.00074 0.00785 -0.03027 -0.02237 -0.07665 D15 2.54043 0.00268 0.05370 -0.01564 0.03979 2.58022 D16 2.16431 0.00281 0.00648 -0.00230 0.00126 2.16557 D17 -1.49527 0.00517 0.05093 0.00613 0.05666 -1.43861 D18 -0.83594 0.01144 0.04978 -0.07037 -0.01991 -0.85584 D19 2.66613 -0.00358 0.00175 -0.02338 -0.02241 2.64371 D20 0.02116 0.00373 0.02576 -0.02507 0.00075 0.02191 D21 0.01755 -0.00708 -0.06903 -0.00303 -0.07329 -0.05573 D22 -2.62741 0.00023 -0.04502 -0.00472 -0.05012 -2.67753 D23 -1.66160 0.00452 0.09299 0.00733 0.10028 -1.56132 D24 1.95865 0.00100 0.02370 0.02680 0.05001 2.00866 D25 1.45682 0.01631 0.09475 0.08333 0.17825 1.63507 D26 -2.16856 0.00863 0.07204 0.08632 0.15779 -2.01077 Item Value Threshold Converged? Maximum Force 0.015080 0.000450 NO RMS Force 0.004683 0.000300 NO Maximum Displacement 0.306643 0.001800 NO RMS Displacement 0.076318 0.001200 NO Predicted change in Energy=-4.984773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040890 -0.850339 1.418627 2 6 0 -0.078894 -1.611272 2.606981 3 1 0 0.128950 0.234786 1.501223 4 1 0 -0.678142 -1.137949 0.554204 5 1 0 0.025288 -1.096898 3.577657 6 6 0 -0.106213 -2.978809 2.584794 7 6 0 -0.082191 -3.695585 1.379754 8 1 0 -0.021678 -3.528461 3.538755 9 1 0 0.093025 -4.780541 1.403514 10 1 0 -0.653304 -3.345224 0.500761 11 6 0 1.679169 -2.903485 0.515485 12 6 0 1.634530 -1.496205 0.506415 13 1 0 2.335590 -3.416343 1.237210 14 1 0 1.428822 -3.468795 -0.394308 15 1 0 1.398660 -0.972258 -0.433701 16 1 0 2.278151 -0.941110 1.212958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411612 0.000000 3 H 1.101437 2.161904 0.000000 4 H 1.111772 2.190211 1.852740 0.000000 5 H 2.174070 1.103470 2.468949 3.104475 0.000000 6 C 2.427879 1.367990 3.399503 2.799850 2.131820 7 C 2.845812 2.418772 3.937912 2.752852 3.405217 8 H 3.415795 2.132392 4.282086 3.879825 2.432328 9 H 3.932513 3.394431 5.016407 3.818966 4.277933 10 H 2.728000 2.787956 3.798594 2.208061 3.870755 11 C 2.826602 3.022409 3.636427 2.945426 3.921221 12 C 2.014027 2.713197 2.500548 2.340745 3.490220 13 H 3.502134 3.311236 4.274307 3.839291 4.024302 14 H 3.507578 3.838142 4.358809 3.282045 4.834492 15 H 2.349104 3.440531 2.610182 2.305758 4.241778 16 H 2.329912 2.819233 2.466757 3.035189 3.269780 6 7 8 9 10 6 C 0.000000 7 C 1.402307 0.000000 8 H 1.104222 2.166305 0.000000 9 H 2.163645 1.099270 2.477926 0.000000 10 H 2.185580 1.105239 3.108366 1.852594 0.000000 11 C 2.734100 2.115839 3.524718 2.613004 2.373980 12 C 3.089977 2.923547 4.008513 3.737364 2.941613 13 H 2.823087 2.438024 3.296421 2.630170 3.079107 14 H 3.386956 2.341344 4.192433 2.595611 2.269729 15 H 3.924564 3.591385 4.932742 4.425275 3.273338 16 H 3.423353 3.631276 4.170483 4.421800 3.857514 11 12 13 14 15 11 C 0.000000 12 C 1.408017 0.000000 13 H 1.102179 2.170823 0.000000 14 H 1.099988 2.178240 1.867306 0.000000 15 H 2.170087 1.101805 3.105371 2.497030 0.000000 16 H 2.167063 1.105251 2.476017 3.113496 1.867073 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109644 -1.432620 -0.481161 2 6 0 1.008838 -1.013355 0.271079 3 1 0 -0.494214 -2.451627 -0.317171 4 1 0 -0.249368 -1.064669 -1.520934 5 1 0 1.483813 -1.724107 0.968844 6 6 0 1.437160 0.285803 0.259799 7 6 0 0.777161 1.271484 -0.488065 8 1 0 2.244796 0.586040 0.950369 9 1 0 1.025115 2.329165 -0.320068 10 1 0 0.386641 1.049686 -1.497942 11 6 0 -1.182497 1.068197 0.283418 12 6 0 -1.601310 -0.274541 0.218904 13 1 0 -0.907351 1.499681 1.259591 14 1 0 -1.507293 1.784469 -0.485630 15 1 0 -2.297386 -0.582476 -0.577731 16 1 0 -1.663005 -0.855969 1.156835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4172478 3.8534055 2.4344777 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0319040621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994807 0.005510 -0.009241 -0.101206 Ang= 11.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.110193191160 A.U. after 14 cycles NFock= 13 Conv=0.26D-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 0.015764246 -0.011090611 -0.013421241 2 6 -0.002707190 0.010640182 -0.001748421 3 1 0.000486297 -0.000866166 -0.000147711 4 1 0.001224815 0.000415069 0.006358369 5 1 0.000922572 0.000869838 -0.001661362 6 6 -0.000826405 -0.008049075 0.000519979 7 6 0.018810588 0.011212706 -0.012649042 8 1 0.000866410 -0.000537924 -0.001445697 9 1 0.001148244 0.001056945 -0.000096507 10 1 -0.000798722 -0.000321884 0.004023169 11 6 -0.023129963 -0.012817330 0.012609487 12 6 -0.023534728 0.009468187 0.018267293 13 1 -0.000056680 0.001408279 -0.002833360 14 1 0.005576943 0.001928459 -0.002390035 15 1 0.003261701 -0.001170733 -0.000899158 16 1 0.002991873 -0.002145943 -0.004485764 ------------------------------------------------------------------- Cartesian Forces: Max 0.023534728 RMS 0.008395275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022909986 RMS 0.004594504 Search for a local minimum. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -4.08D-03 DEPred=-4.98D-03 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 2.0182D+00 1.1257D+00 Trust test= 8.19D-01 RLast= 3.75D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00873 0.01132 0.01743 0.01773 0.02138 Eigenvalues --- 0.02369 0.02593 0.02634 0.02841 0.03925 Eigenvalues --- 0.04110 0.04880 0.07544 0.10247 0.12506 Eigenvalues --- 0.13478 0.14050 0.14646 0.15202 0.15424 Eigenvalues --- 0.15660 0.15931 0.16154 0.16690 0.17254 Eigenvalues --- 0.20673 0.32385 0.32747 0.33932 0.34348 Eigenvalues --- 0.34826 0.34851 0.34959 0.35355 0.36371 Eigenvalues --- 0.38339 0.49977 0.54911 0.56475 0.74980 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.73606744D-03 EMin= 8.72686928D-03 Quartic linear search produced a step of -0.13709. Iteration 1 RMS(Cart)= 0.06486698 RMS(Int)= 0.00258598 Iteration 2 RMS(Cart)= 0.00355104 RMS(Int)= 0.00086902 Iteration 3 RMS(Cart)= 0.00001253 RMS(Int)= 0.00086900 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00086900 Iteration 1 RMS(Cart)= 0.00014334 RMS(Int)= 0.00005936 Iteration 2 RMS(Cart)= 0.00004016 RMS(Int)= 0.00006517 Iteration 3 RMS(Cart)= 0.00001171 RMS(Int)= 0.00006878 Iteration 4 RMS(Cart)= 0.00000344 RMS(Int)= 0.00006998 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00007034 Iteration 6 RMS(Cart)= 0.00000030 RMS(Int)= 0.00007045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66756 -0.00546 -0.00128 0.00787 0.00617 2.67373 R2 2.08141 -0.00079 -0.00040 -0.00186 -0.00226 2.07916 R3 2.10095 -0.00753 -0.00218 -0.00576 -0.00812 2.09282 R4 3.80596 -0.01964 0.00000 0.00000 0.00000 3.80596 R5 2.08526 -0.00097 0.00004 -0.00379 -0.00374 2.08151 R6 2.58513 0.00729 0.00293 -0.00115 0.00176 2.58688 R7 4.35725 -0.00107 0.00081 0.12364 0.12455 4.48180 R8 2.64998 -0.00109 -0.00127 0.01289 0.01201 2.66199 R9 2.08668 -0.00091 -0.00005 -0.00320 -0.00325 2.08343 R10 2.07732 -0.00086 -0.00028 -0.00249 -0.00276 2.07455 R11 2.08860 -0.00386 -0.00083 -0.00164 -0.00230 2.08630 R12 3.99836 -0.02291 0.00000 0.00000 0.00000 3.99836 R13 4.28917 0.00088 -0.00527 0.17966 0.17397 4.46313 R14 2.66077 -0.00117 -0.00050 0.00520 0.00468 2.66545 R15 2.08282 -0.00254 -0.00027 -0.00354 -0.00381 2.07901 R16 2.07868 -0.00127 -0.00119 -0.00302 -0.00450 2.07418 R17 2.08211 0.00078 -0.00183 0.00381 0.00229 2.08440 R18 2.08862 -0.00220 -0.00027 -0.00251 -0.00278 2.08584 A1 2.06246 -0.00011 0.00161 -0.00080 0.00154 2.06400 A2 2.09401 0.00045 -0.00191 -0.00959 -0.01162 2.08239 A3 1.98401 -0.00022 -0.00073 0.01360 0.01259 1.99660 A4 2.07912 -0.00001 -0.00101 -0.00142 -0.00167 2.07745 A5 2.12440 -0.00333 -0.00278 -0.00417 -0.00819 2.11621 A6 2.07389 0.00319 0.00256 0.00607 0.00932 2.08321 A7 1.36767 -0.00854 -0.00668 -0.04375 -0.05009 1.31758 A8 2.12300 -0.00307 -0.00241 -0.00394 -0.00680 2.11620 A9 2.07381 0.00272 0.00283 0.00372 0.00674 2.08055 A10 2.07904 0.00023 -0.00079 0.00157 0.00101 2.08005 A11 2.08133 0.00023 0.00120 0.00102 0.00244 2.08377 A12 2.10893 -0.00095 -0.00484 -0.01181 -0.01673 2.09220 A13 1.99591 0.00103 -0.00028 0.01420 0.01394 2.00985 A14 1.39219 -0.00529 -0.00675 -0.00357 -0.00990 1.38230 A15 2.08079 0.00077 -0.00091 -0.01190 -0.01310 2.06769 A16 2.09568 -0.00224 -0.00163 0.00666 0.00483 2.10051 A17 2.02417 0.00029 -0.00036 -0.01414 -0.01508 2.00909 A18 2.08010 -0.00533 -0.00005 -0.01607 -0.01730 2.06280 A19 2.07076 0.00087 0.00017 -0.02339 -0.02577 2.04499 A20 2.01671 0.00161 0.00121 -0.02065 -0.02276 1.99395 A21 1.42491 -0.00508 0.01047 -0.05388 -0.04506 1.37985 A22 1.36236 -0.00193 0.00610 -0.04578 -0.04093 1.32143 D1 0.03782 -0.00008 -0.00245 0.00566 0.00365 0.04147 D2 -2.98718 0.00127 0.00676 0.00047 0.00831 -2.97886 D3 -2.52069 -0.00023 -0.00034 -0.00476 -0.00515 -2.52584 D4 0.73750 0.00112 0.00887 -0.00996 -0.00048 0.73702 D5 -2.23722 0.00011 -0.01381 -0.00063 -0.01201 -2.24924 D6 1.46295 -0.00006 -0.01257 -0.00651 -0.01740 1.44555 D7 0.01313 -0.00026 -0.00766 -0.03601 -0.04383 -0.03071 D8 3.02373 -0.00123 -0.01073 -0.02386 -0.03505 2.98869 D9 -3.01221 0.00130 0.00189 -0.04070 -0.03844 -3.05065 D10 -0.00160 0.00033 -0.00118 -0.02856 -0.02965 -0.03125 D11 0.74430 0.00201 0.00033 0.08081 0.08058 0.82487 D12 2.93357 -0.00079 0.00030 -0.02115 -0.02121 2.91236 D13 -0.69274 0.00020 -0.00822 -0.00927 -0.01821 -0.71095 D14 -0.07665 -0.00001 0.00307 -0.03349 -0.03042 -0.10707 D15 2.58022 0.00099 -0.00546 -0.02161 -0.02742 2.55281 D16 2.16557 0.00058 -0.00017 0.00060 0.00039 2.16596 D17 -1.43861 0.00136 -0.00777 0.00893 0.00072 -1.43789 D18 -0.85584 0.00464 0.00273 0.06559 0.06870 -0.78715 D19 2.64371 -0.00355 0.00307 -0.09496 -0.09055 2.55316 D20 0.02191 0.00187 -0.00010 0.03598 0.03519 0.05710 D21 -0.05573 -0.00061 0.01005 -0.04230 -0.03144 -0.08718 D22 -2.67753 0.00481 0.00687 0.08864 0.09430 -2.58323 D23 -1.56132 -0.00064 -0.01375 -0.05176 -0.06443 -1.62575 D24 2.00866 0.00206 -0.00686 -0.00108 -0.00746 2.00119 D25 1.63507 0.00124 -0.02444 -0.00223 -0.02884 1.60623 D26 -2.01077 -0.00415 -0.02163 -0.13009 -0.15196 -2.16273 Item Value Threshold Converged? Maximum Force 0.008043 0.000450 NO RMS Force 0.002373 0.000300 NO Maximum Displacement 0.167413 0.001800 NO RMS Displacement 0.066764 0.001200 NO Predicted change in Energy=-1.626792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071358 -0.858340 1.397224 2 6 0 -0.103764 -1.594768 2.604906 3 1 0 0.074741 0.230632 1.454910 4 1 0 -0.690590 -1.192130 0.541868 5 1 0 -0.022312 -1.055700 3.562012 6 6 0 -0.092184 -2.963636 2.602495 7 6 0 -0.084532 -3.692237 1.396919 8 1 0 0.028499 -3.502294 3.556853 9 1 0 0.141880 -4.766237 1.417906 10 1 0 -0.711011 -3.361145 0.550299 11 6 0 1.652622 -2.906087 0.479837 12 6 0 1.645305 -1.497911 0.560374 13 1 0 2.316672 -3.466537 1.154591 14 1 0 1.419577 -3.408629 -0.467731 15 1 0 1.483346 -0.923771 -0.367408 16 1 0 2.353984 -1.029702 1.265273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414875 0.000000 3 H 1.100242 2.164818 0.000000 4 H 1.107474 2.182340 1.855702 0.000000 5 H 2.174318 1.101490 2.470616 3.096203 0.000000 6 C 2.425981 1.368920 3.398259 2.782536 2.136768 7 C 2.833928 2.420533 3.926529 2.710895 3.412158 8 H 3.415327 2.135966 4.284278 3.865757 2.447127 9 H 3.913766 3.395222 4.997458 3.772889 4.288617 10 H 2.718542 2.776734 3.786369 2.169128 3.854841 11 C 2.829660 3.052928 3.644103 2.903815 3.965998 12 C 2.014026 2.692347 2.500946 2.355897 3.462128 13 H 3.544608 3.386066 4.334225 3.819945 4.132633 14 H 3.493554 3.879660 4.330053 3.222571 4.884071 15 H 2.352725 3.435667 2.576366 2.371666 4.210078 16 H 2.434966 2.855598 2.611389 3.133549 3.304915 6 7 8 9 10 6 C 0.000000 7 C 1.408662 0.000000 8 H 1.102505 2.171213 0.000000 9 H 2.169656 1.097807 2.487067 0.000000 10 H 2.180015 1.104021 3.099381 1.858615 0.000000 11 C 2.748333 2.115840 3.530052 2.573416 2.408071 12 C 3.055728 2.916712 3.951012 3.698324 3.003992 13 H 2.855157 2.423932 3.317812 2.547209 3.089198 14 H 3.451048 2.412406 4.259243 2.651648 2.361789 15 H 3.932387 3.638063 4.915810 4.444258 3.405611 16 H 3.392934 3.612864 4.095477 4.344928 3.916760 11 12 13 14 15 11 C 0.000000 12 C 1.410496 0.000000 13 H 1.100163 2.163172 0.000000 14 H 1.097609 2.181467 1.854741 0.000000 15 H 2.162420 1.103018 3.078404 2.487701 0.000000 16 H 2.151660 1.103779 2.439632 3.087996 1.853343 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054801 -1.427384 -0.506398 2 6 0 1.120510 -0.906246 0.264673 3 1 0 -0.217000 -2.484992 -0.371778 4 1 0 -0.115600 -1.037873 -1.529014 5 1 0 1.668599 -1.579293 0.942822 6 6 0 1.389290 0.435802 0.289253 7 6 0 0.638474 1.345667 -0.480652 8 1 0 2.129105 0.823201 1.009053 9 1 0 0.727330 2.421604 -0.281544 10 1 0 0.344169 1.081896 -1.511512 11 6 0 -1.312120 0.938075 0.230564 12 6 0 -1.533682 -0.454609 0.259589 13 1 0 -1.122698 1.458899 1.180943 14 1 0 -1.763605 1.555195 -0.556880 15 1 0 -2.234599 -0.886129 -0.474682 16 1 0 -1.559339 -0.940335 1.250417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4109846 3.8438625 2.4388528 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9537982686 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998416 0.001656 0.002568 -0.056183 Ang= 6.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.108763505745 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0051 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 0.026371213 -0.013064178 -0.012750507 2 6 -0.001938786 0.004866944 -0.001667518 3 1 0.000238108 -0.000411984 -0.000196670 4 1 0.000186575 0.001114357 0.003483763 5 1 0.001119181 0.000785758 -0.000554157 6 6 -0.001351295 -0.004642644 -0.001513305 7 6 0.025619434 0.014499735 -0.014209327 8 1 0.000388281 -0.000686235 -0.000817375 9 1 -0.000617201 0.000066901 0.000295104 10 1 0.000330466 -0.001005745 0.002625160 11 6 -0.027000180 -0.016448858 0.017776516 12 6 -0.024886727 0.013268493 0.011328615 13 1 0.001235218 0.000211025 -0.001189019 14 1 0.001317323 0.001464919 -0.001992372 15 1 0.001319054 -0.000521349 -0.000597171 16 1 -0.002330667 0.000502859 -0.000021739 ------------------------------------------------------------------- Cartesian Forces: Max 0.027000180 RMS 0.009614362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028264903 RMS 0.005313493 Search for a local minimum. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.43D-03 DEPred=-1.63D-03 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 2.0182D+00 1.0503D+00 Trust test= 8.79D-01 RLast= 3.50D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00854 0.01241 0.01767 0.01812 0.02138 Eigenvalues --- 0.02385 0.02525 0.02588 0.03137 0.04136 Eigenvalues --- 0.04467 0.05135 0.07555 0.09963 0.11414 Eigenvalues --- 0.13752 0.14080 0.14524 0.14948 0.15294 Eigenvalues --- 0.15588 0.15932 0.16130 0.16280 0.18325 Eigenvalues --- 0.20772 0.32414 0.33291 0.33899 0.34332 Eigenvalues --- 0.34734 0.34855 0.34940 0.35336 0.36011 Eigenvalues --- 0.37565 0.48591 0.54489 0.57366 0.74954 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.25350848D-03 EMin= 8.54496468D-03 Quartic linear search produced a step of -0.04225. Iteration 1 RMS(Cart)= 0.04879731 RMS(Int)= 0.00138026 Iteration 2 RMS(Cart)= 0.00180315 RMS(Int)= 0.00036597 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00036596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036596 Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000644 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000672 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67373 -0.00370 -0.00026 -0.00026 -0.00034 2.67338 R2 2.07916 -0.00039 0.00010 -0.00216 -0.00206 2.07709 R3 2.09282 -0.00253 0.00034 -0.01177 -0.01129 2.08153 R4 3.80596 -0.02826 0.00000 0.00000 0.00000 3.80596 R5 2.08151 -0.00001 0.00016 -0.00198 -0.00182 2.07969 R6 2.58688 0.00285 -0.00007 0.00575 0.00567 2.59255 R7 4.48180 -0.00182 -0.00526 0.11441 0.10916 4.59096 R8 2.66199 -0.00291 -0.00051 0.00448 0.00379 2.66577 R9 2.08343 -0.00033 0.00014 -0.00252 -0.00238 2.08105 R10 2.07455 -0.00019 0.00012 -0.00184 -0.00173 2.07283 R11 2.08630 -0.00272 0.00010 -0.00925 -0.00928 2.07702 R12 3.99836 -0.02745 0.00000 0.00000 0.00000 3.99836 R13 4.46313 -0.00218 -0.00735 0.12124 0.11377 4.57690 R14 2.66545 0.00361 -0.00020 0.00907 0.00888 2.67433 R15 2.07901 -0.00009 0.00016 -0.00189 -0.00173 2.07728 R16 2.07418 0.00110 0.00019 -0.00070 -0.00033 2.07385 R17 2.08440 -0.00023 -0.00010 -0.00096 -0.00121 2.08319 R18 2.08584 -0.00130 0.00012 -0.00435 -0.00423 2.08161 A1 2.06400 0.00027 -0.00006 0.00252 0.00244 2.06644 A2 2.08239 -0.00077 0.00049 -0.01445 -0.01378 2.06861 A3 1.99660 0.00033 -0.00053 0.00768 0.00698 2.00358 A4 2.07745 0.00026 0.00007 -0.00337 -0.00328 2.07417 A5 2.11621 -0.00256 0.00035 -0.01183 -0.01182 2.10439 A6 2.08321 0.00221 -0.00039 0.01245 0.01204 2.09526 A7 1.31758 -0.00667 0.00212 -0.01375 -0.01153 1.30606 A8 2.11620 -0.00179 0.00029 -0.00630 -0.00674 2.10946 A9 2.08055 0.00192 -0.00028 0.00937 0.00922 2.08976 A10 2.08005 -0.00021 -0.00004 -0.00611 -0.00595 2.07410 A11 2.08377 -0.00055 -0.00010 -0.00634 -0.00611 2.07766 A12 2.09220 0.00077 0.00071 -0.00465 -0.00443 2.08777 A13 2.00985 -0.00040 -0.00059 0.00404 0.00349 2.01334 A14 1.38230 -0.00712 0.00042 -0.02623 -0.02559 1.35671 A15 2.06769 0.00146 0.00055 -0.00558 -0.00607 2.06162 A16 2.10051 -0.00409 -0.00020 -0.02298 -0.02363 2.07689 A17 2.00909 0.00139 0.00064 -0.00722 -0.00798 2.00112 A18 2.06280 -0.00147 0.00073 -0.00433 -0.00332 2.05949 A19 2.04499 0.00119 0.00109 0.00195 0.00308 2.04808 A20 1.99395 0.00027 0.00096 -0.01012 -0.00906 1.98490 A21 1.37985 -0.00574 0.00190 -0.04041 -0.03853 1.34132 A22 1.32143 -0.00631 0.00173 -0.02306 -0.02235 1.29908 D1 0.04147 -0.00040 -0.00015 0.00055 0.00050 0.04196 D2 -2.97886 0.00029 -0.00035 0.02600 0.02580 -2.95306 D3 -2.52584 -0.00020 0.00022 0.00592 0.00620 -2.51964 D4 0.73702 0.00050 0.00002 0.03137 0.03151 0.76853 D5 -2.24924 -0.00081 0.00051 -0.00964 -0.00885 -2.25809 D6 1.44555 -0.00061 0.00074 -0.00319 -0.00223 1.44332 D7 -0.03071 0.00040 0.00185 0.04245 0.04423 0.01352 D8 2.98869 -0.00049 0.00148 0.01314 0.01427 3.00295 D9 -3.05065 0.00122 0.00162 0.06907 0.07091 -2.97974 D10 -0.03125 0.00034 0.00125 0.03975 0.04095 0.00970 D11 0.82487 -0.00237 -0.00340 -0.04264 -0.04599 0.77888 D12 2.91236 -0.00013 0.00090 -0.01222 -0.01159 2.90077 D13 -0.71095 -0.00066 0.00077 -0.02720 -0.02660 -0.73755 D14 -0.10707 0.00061 0.00129 0.01602 0.01707 -0.09000 D15 2.55281 0.00009 0.00116 0.00104 0.00205 2.55486 D16 2.16596 -0.00001 -0.00002 0.03062 0.02991 2.19587 D17 -1.43789 -0.00057 -0.00003 0.01362 0.01299 -1.42490 D18 -0.78715 0.00071 -0.00290 -0.02341 -0.02576 -0.81291 D19 2.55316 -0.00143 0.00383 -0.06627 -0.06188 2.49127 D20 0.05710 -0.00153 -0.00149 -0.04301 -0.04420 0.01290 D21 -0.08718 0.00088 0.00133 0.01447 0.01587 -0.07131 D22 -2.58323 0.00078 -0.00398 0.03773 0.03355 -2.54969 D23 -1.62575 -0.00128 0.00272 0.03241 0.03606 -1.58969 D24 2.00119 0.00087 0.00032 0.10994 0.11050 2.11169 D25 1.60623 0.00208 0.00122 0.07266 0.07357 1.67981 D26 -2.16273 0.00254 0.00642 0.05429 0.06076 -2.10197 Item Value Threshold Converged? Maximum Force 0.003824 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.149526 0.001800 NO RMS Displacement 0.049564 0.001200 NO Predicted change in Energy=-6.803788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075941 -0.860106 1.412632 2 6 0 -0.104405 -1.596066 2.620485 3 1 0 0.119108 0.220411 1.463329 4 1 0 -0.740381 -1.171561 0.591161 5 1 0 0.029047 -1.059772 3.572186 6 6 0 -0.122623 -2.967735 2.601578 7 6 0 -0.097071 -3.675043 1.381316 8 1 0 -0.012457 -3.528472 3.542946 9 1 0 0.116687 -4.750834 1.393797 10 1 0 -0.710846 -3.326861 0.538645 11 6 0 1.676123 -2.923815 0.504836 12 6 0 1.618087 -1.510212 0.538600 13 1 0 2.384282 -3.429505 1.176502 14 1 0 1.498703 -3.440965 -0.446709 15 1 0 1.463125 -0.975730 -0.413005 16 1 0 2.299434 -0.992223 1.232030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414692 0.000000 3 H 1.099150 2.165307 0.000000 4 H 1.101498 2.168600 1.853910 0.000000 5 H 2.171304 1.100525 2.468654 3.080750 0.000000 6 C 2.420303 1.371920 3.393864 2.765798 2.146020 7 C 2.815190 2.420277 3.902310 2.702891 3.414009 8 H 3.415032 2.143265 4.289083 3.846809 2.469222 9 H 3.895539 3.392080 4.971731 3.766960 4.286839 10 H 2.692923 2.774433 3.758590 2.156142 3.858691 11 C 2.855296 3.067437 3.637191 2.986191 3.949196 12 C 2.014027 2.703442 2.469234 2.383237 3.454068 13 H 3.565147 3.411767 4.305249 3.899289 4.111213 14 H 3.549294 3.921898 4.353987 3.352740 4.897089 15 H 2.390616 3.470451 2.599570 2.429431 4.236200 16 H 2.385892 2.840928 2.505554 3.111808 3.261219 6 7 8 9 10 6 C 0.000000 7 C 1.410665 0.000000 8 H 1.101243 2.168245 0.000000 9 H 2.166898 1.096893 2.475820 0.000000 10 H 2.175010 1.099112 3.090990 1.855747 0.000000 11 C 2.762923 2.115839 3.528033 2.561267 2.420993 12 C 3.067625 2.887634 3.969653 3.672492 2.953666 13 H 2.920385 2.501870 3.369601 2.633461 3.161838 14 H 3.484924 2.437819 4.267154 2.648242 2.421993 15 H 3.945934 3.597234 4.933902 4.396458 3.340600 16 H 3.412428 3.600423 4.137358 4.349449 3.872093 11 12 13 14 15 11 C 0.000000 12 C 1.415197 0.000000 13 H 1.099249 2.162790 0.000000 14 H 1.097433 2.170920 1.849107 0.000000 15 H 2.163987 1.102378 3.065303 2.465723 0.000000 16 H 2.156010 1.101541 2.439391 3.075008 1.845489 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186055 -1.419976 -0.494393 2 6 0 1.198004 -0.810796 0.284206 3 1 0 -0.032983 -2.483999 -0.327037 4 1 0 0.040894 -1.075857 -1.530640 5 1 0 1.759552 -1.427943 1.001804 6 6 0 1.360698 0.551411 0.274840 7 6 0 0.514953 1.375936 -0.496426 8 1 0 2.061629 1.022647 0.981500 9 1 0 0.514470 2.457481 -0.313581 10 1 0 0.241564 1.070879 -1.516350 11 6 0 -1.387040 0.840304 0.260077 12 6 0 -1.493979 -0.570307 0.221046 13 1 0 -1.284296 1.325187 1.241240 14 1 0 -1.922135 1.435372 -0.490874 15 1 0 -2.170243 -1.017588 -0.525844 16 1 0 -1.480597 -1.105611 1.183679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4274470 3.8155397 2.4338404 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8816547059 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999138 0.001431 0.001468 -0.041456 Ang= 4.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.108598027128 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0051 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 0.029386036 -0.011592850 -0.015024276 2 6 0.000184596 -0.001862726 -0.000764265 3 1 -0.001099400 0.000925287 0.000259019 4 1 -0.000619491 0.000454110 -0.000604135 5 1 -0.000546992 -0.000009148 0.000343787 6 6 0.001972277 0.001073473 -0.001060913 7 6 0.031038920 0.012528934 -0.013005333 8 1 -0.000071782 -0.000185794 0.000131237 9 1 -0.000835852 -0.000946683 0.000184122 10 1 -0.000746156 -0.000220599 -0.000464432 11 6 -0.030273196 -0.011637779 0.015526343 12 6 -0.025702806 0.012782961 0.014331980 13 1 -0.002020301 -0.000952856 0.001379662 14 1 -0.000417963 -0.000288796 -0.001545584 15 1 -0.001127706 -0.000400019 -0.000150150 16 1 0.000879815 0.000332486 0.000462935 ------------------------------------------------------------------- Cartesian Forces: Max 0.031038920 RMS 0.010066410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032174532 RMS 0.005851028 Search for a local minimum. Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -1.65D-04 DEPred=-6.80D-04 R= 2.43D-01 Trust test= 2.43D-01 RLast= 2.74D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 -1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00777 0.01419 0.01770 0.02059 0.02150 Eigenvalues --- 0.02394 0.02548 0.02799 0.03753 0.04060 Eigenvalues --- 0.04911 0.05225 0.07562 0.09967 0.12050 Eigenvalues --- 0.13579 0.14011 0.14386 0.14865 0.15179 Eigenvalues --- 0.15563 0.15599 0.15904 0.16191 0.18350 Eigenvalues --- 0.20999 0.32567 0.33396 0.33935 0.34367 Eigenvalues --- 0.34853 0.34882 0.35039 0.35419 0.35875 Eigenvalues --- 0.37045 0.47202 0.54748 0.57159 0.74932 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.84395430D-04 EMin= 7.77205168D-03 Quartic linear search produced a step of -0.42372. Iteration 1 RMS(Cart)= 0.03275054 RMS(Int)= 0.00058265 Iteration 2 RMS(Cart)= 0.00063218 RMS(Int)= 0.00016420 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00016420 Iteration 1 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000790 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67338 0.00027 0.00015 0.00011 0.00016 2.67354 R2 2.07709 0.00073 0.00087 0.00083 0.00171 2.07880 R3 2.08153 0.00066 0.00478 -0.00690 -0.00220 2.07933 R4 3.80596 -0.03019 0.00000 0.00000 0.00000 3.80596 R5 2.07969 0.00023 0.00077 0.00085 0.00163 2.08132 R6 2.59255 -0.00194 -0.00240 0.00107 -0.00135 2.59121 R7 4.59096 -0.00304 -0.04625 0.05829 0.01192 4.60288 R8 2.66577 -0.00201 -0.00160 0.00020 -0.00132 2.66445 R9 2.08105 0.00020 0.00101 0.00038 0.00139 2.08244 R10 2.07283 0.00077 0.00073 0.00068 0.00141 2.07424 R11 2.07702 0.00189 0.00393 -0.00409 -0.00006 2.07696 R12 3.99836 -0.03217 0.00000 0.00000 0.00000 3.99836 R13 4.57690 -0.00418 -0.04821 0.06731 0.01920 4.59610 R14 2.67433 0.00246 -0.00376 0.00765 0.00390 2.67823 R15 2.07728 -0.00002 0.00073 0.00082 0.00155 2.07883 R16 2.07385 0.00288 0.00014 0.00360 0.00365 2.07749 R17 2.08319 0.00119 0.00051 0.00148 0.00211 2.08530 R18 2.08161 0.00099 0.00179 0.00014 0.00194 2.08355 A1 2.06644 -0.00028 -0.00103 -0.00577 -0.00676 2.05967 A2 2.06861 0.00135 0.00584 -0.00247 0.00308 2.07169 A3 2.00358 -0.00105 -0.00296 -0.00335 -0.00626 1.99732 A4 2.07417 0.00021 0.00139 -0.00440 -0.00295 2.07123 A5 2.10439 -0.00015 0.00501 0.00073 0.00572 2.11011 A6 2.09526 -0.00005 -0.00510 0.00315 -0.00189 2.09336 A7 1.30606 -0.00768 0.00488 -0.01896 -0.01412 1.29194 A8 2.10946 -0.00116 0.00286 0.00160 0.00458 2.11404 A9 2.08976 0.00068 -0.00391 0.00390 -0.00007 2.08969 A10 2.07410 0.00057 0.00252 -0.00443 -0.00200 2.07211 A11 2.07766 0.00047 0.00259 -0.00559 -0.00316 2.07450 A12 2.08777 -0.00052 0.00188 -0.00031 0.00190 2.08967 A13 2.01334 -0.00010 -0.00148 -0.00213 -0.00374 2.00960 A14 1.35671 -0.00849 0.01084 -0.01103 -0.00021 1.35649 A15 2.06162 0.00037 0.00257 0.00579 0.00880 2.07042 A16 2.07689 -0.00129 0.01001 -0.01585 -0.00565 2.07124 A17 2.00112 0.00068 0.00338 0.00202 0.00598 2.00710 A18 2.05949 -0.00080 0.00141 -0.00644 -0.00503 2.05446 A19 2.04808 0.00021 -0.00131 0.00596 0.00471 2.05278 A20 1.98490 0.00067 0.00384 0.00010 0.00385 1.98874 A21 1.34132 -0.00597 0.01632 -0.01123 0.00471 1.34603 A22 1.29908 -0.00593 0.00947 -0.00986 0.00006 1.29914 D1 0.04196 -0.00027 -0.00021 -0.01574 -0.01597 0.02599 D2 -2.95306 -0.00034 -0.01093 -0.01192 -0.02285 -2.97591 D3 -2.51964 0.00003 -0.00263 0.00643 0.00383 -2.51580 D4 0.76853 -0.00003 -0.01335 0.01025 -0.00305 0.76548 D5 -2.25809 0.00139 0.00375 -0.00030 0.00341 -2.25469 D6 1.44332 0.00147 0.00095 0.02189 0.02283 1.46615 D7 0.01352 -0.00091 -0.01874 -0.01471 -0.03338 -0.01986 D8 3.00295 -0.00018 -0.00604 -0.00686 -0.01280 2.99015 D9 -2.97974 -0.00100 -0.03004 -0.01021 -0.04027 -3.02000 D10 0.00970 -0.00027 -0.01735 -0.00236 -0.01969 -0.00999 D11 0.77888 -0.00139 0.01949 0.00208 0.02140 0.80028 D12 2.90077 0.00065 0.00491 0.01480 0.01967 2.92044 D13 -0.73755 0.00027 0.01127 -0.00359 0.00766 -0.72989 D14 -0.09000 -0.00009 -0.00723 0.00632 -0.00086 -0.09087 D15 2.55486 -0.00046 -0.00087 -0.01208 -0.01287 2.54199 D16 2.19587 -0.00125 -0.01267 -0.01357 -0.02623 2.16964 D17 -1.42490 -0.00144 -0.00550 -0.03230 -0.03773 -1.46262 D18 -0.81291 0.00030 0.01091 0.02516 0.03565 -0.77726 D19 2.49127 0.00070 0.02622 -0.00666 0.01931 2.51059 D20 0.01290 0.00033 0.01873 -0.00615 0.01247 0.02537 D21 -0.07131 0.00092 -0.00672 0.00731 0.00035 -0.07096 D22 -2.54969 0.00054 -0.01421 0.00781 -0.00649 -2.55617 D23 -1.58969 -0.00407 -0.01528 -0.02867 -0.04420 -1.63389 D24 2.11169 -0.00379 -0.04682 -0.01664 -0.06358 2.04811 D25 1.67981 -0.00026 -0.03117 -0.00702 -0.03825 1.64156 D26 -2.10197 -0.00004 -0.02575 -0.00525 -0.03118 -2.13315 Item Value Threshold Converged? Maximum Force 0.003033 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.084213 0.001800 NO RMS Displacement 0.032859 0.001200 NO Predicted change in Energy=-3.459363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077458 -0.860426 1.396093 2 6 0 -0.100105 -1.593860 2.605702 3 1 0 0.079707 0.226802 1.454013 4 1 0 -0.729442 -1.182781 0.570415 5 1 0 0.014721 -1.049288 3.556126 6 6 0 -0.097563 -2.965043 2.597972 7 6 0 -0.096322 -3.687064 1.386901 8 1 0 0.029088 -3.516644 3.543517 9 1 0 0.116546 -4.763571 1.412102 10 1 0 -0.733398 -3.356408 0.554566 11 6 0 1.661368 -2.916154 0.496397 12 6 0 1.638474 -1.500423 0.558069 13 1 0 2.339719 -3.462076 1.168678 14 1 0 1.471966 -3.405188 -0.469818 15 1 0 1.498008 -0.947835 -0.386712 16 1 0 2.325563 -1.008530 1.266307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414775 0.000000 3 H 1.100055 2.161834 0.000000 4 H 1.100336 2.169664 1.849970 0.000000 5 H 2.170232 1.101386 2.459981 3.079946 0.000000 6 C 2.423702 1.371208 3.395282 2.772493 2.144944 7 C 2.826716 2.422188 3.918397 2.709045 3.416977 8 H 3.417349 2.143196 4.287420 3.855076 2.467430 9 H 3.907996 3.393920 4.990685 3.774412 4.289885 10 H 2.714471 2.777552 3.782795 2.173688 3.858996 11 C 2.838835 3.049658 3.646485 2.953985 3.944437 12 C 2.014027 2.687785 2.493146 2.389158 3.439251 13 H 3.558517 3.392346 4.335538 3.869477 4.114253 14 H 3.515416 3.900146 4.339454 3.296570 4.886927 15 H 2.380784 3.453383 2.603770 2.435739 4.213835 16 H 2.411077 2.832040 2.570048 3.138102 3.253448 6 7 8 9 10 6 C 0.000000 7 C 1.409968 0.000000 8 H 1.101979 2.166970 0.000000 9 H 2.164910 1.097641 2.470912 0.000000 10 H 2.175537 1.099082 3.088832 1.854152 0.000000 11 C 2.740957 2.115839 3.508542 2.576420 2.435592 12 C 3.052891 2.911681 3.945652 3.700510 3.011723 13 H 2.868844 2.456122 3.313888 2.587594 3.135657 14 H 3.473972 2.446710 4.266283 2.687748 2.432154 15 H 3.939964 3.631938 4.919675 4.438920 3.415612 16 H 3.387154 3.613118 4.092691 4.359054 3.921269 11 12 13 14 15 11 C 0.000000 12 C 1.417259 0.000000 13 H 1.100070 2.170869 0.000000 14 H 1.099362 2.170808 1.854966 0.000000 15 H 2.163526 1.103492 3.073943 2.458896 0.000000 16 H 2.161700 1.102566 2.455529 3.080053 1.849596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080854 -1.426183 -0.508578 2 6 0 1.128540 -0.891076 0.277299 3 1 0 -0.183021 -2.484584 -0.366180 4 1 0 -0.047793 -1.059476 -1.538003 5 1 0 1.654536 -1.556107 0.980231 6 6 0 1.379949 0.456806 0.292067 7 6 0 0.619681 1.348652 -0.491905 8 1 0 2.101564 0.870242 1.015048 9 1 0 0.703957 2.426211 -0.300650 10 1 0 0.353244 1.076844 -1.522979 11 6 0 -1.319957 0.926595 0.240522 12 6 0 -1.526728 -0.475492 0.245193 13 1 0 -1.157938 1.438640 1.200581 14 1 0 -1.819933 1.530962 -0.529777 15 1 0 -2.239039 -0.891588 -0.487727 16 1 0 -1.539615 -0.986951 1.221869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990794 3.8433318 2.4431484 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9017519794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 -0.000934 0.000759 0.034543 Ang= -3.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.108288831015 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0051 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 0.029832075 -0.010936267 -0.012783742 2 6 -0.000159693 -0.001234737 0.000606237 3 1 0.000239496 0.000207048 -0.000387671 4 1 -0.000609102 -0.000315671 -0.001322142 5 1 0.000124485 -0.000266717 -0.000053375 6 6 -0.000664068 0.000665695 -0.000007467 7 6 0.030215474 0.013387672 -0.013539006 8 1 0.000130689 0.000142586 -0.000128085 9 1 -0.000072087 -0.000360558 -0.000248226 10 1 -0.000177222 0.000252897 -0.000533861 11 6 -0.029374507 -0.012269684 0.015298549 12 6 -0.027975725 0.010994351 0.012937948 13 1 -0.000593354 0.000359984 -0.000235982 14 1 -0.000055969 0.000083757 -0.000073655 15 1 -0.000083952 -0.000527286 0.000322584 16 1 -0.000776541 -0.000183070 0.000147893 ------------------------------------------------------------------- Cartesian Forces: Max 0.030215474 RMS 0.009973339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030935084 RMS 0.005710285 Search for a local minimum. Step number 11 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.09D-04 DEPred=-3.46D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.0182D+00 4.1639D-01 Trust test= 8.94D-01 RLast= 1.39D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00880 0.01415 0.01767 0.02133 0.02274 Eigenvalues --- 0.02386 0.02546 0.02864 0.03772 0.04221 Eigenvalues --- 0.04969 0.05265 0.07547 0.10223 0.12050 Eigenvalues --- 0.13690 0.13996 0.14372 0.15004 0.15214 Eigenvalues --- 0.15461 0.15748 0.15921 0.16256 0.18000 Eigenvalues --- 0.20822 0.32903 0.33276 0.33941 0.34419 Eigenvalues --- 0.34808 0.34859 0.35103 0.35360 0.36031 Eigenvalues --- 0.39099 0.48201 0.54885 0.57988 0.75142 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-9.77850320D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91140 0.08860 Iteration 1 RMS(Cart)= 0.00679027 RMS(Int)= 0.00002852 Iteration 2 RMS(Cart)= 0.00003253 RMS(Int)= 0.00001174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001174 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67354 0.00007 -0.00001 0.00040 0.00039 2.67393 R2 2.07880 0.00022 -0.00015 0.00081 0.00065 2.07946 R3 2.07933 0.00239 0.00019 0.00304 0.00324 2.08257 R4 3.80596 -0.03048 0.00000 0.00000 0.00000 3.80596 R5 2.08132 -0.00016 -0.00014 -0.00002 -0.00017 2.08115 R6 2.59121 -0.00237 0.00012 -0.00075 -0.00063 2.59058 R7 4.60288 -0.00351 -0.00106 -0.00516 -0.00621 4.59667 R8 2.66445 -0.00096 0.00012 -0.00125 -0.00114 2.66332 R9 2.08244 -0.00017 -0.00012 -0.00004 -0.00016 2.08227 R10 2.07424 0.00033 -0.00013 0.00090 0.00078 2.07502 R11 2.07696 0.00154 0.00000 0.00197 0.00197 2.07893 R12 3.99836 -0.03094 0.00000 0.00000 0.00000 3.99836 R13 4.59610 -0.00409 -0.00170 -0.00555 -0.00725 4.58886 R14 2.67823 0.00008 -0.00035 -0.00131 -0.00165 2.67658 R15 2.07883 -0.00069 -0.00014 -0.00138 -0.00152 2.07731 R16 2.07749 0.00049 -0.00032 0.00022 -0.00010 2.07739 R17 2.08530 -0.00017 -0.00019 -0.00164 -0.00183 2.08347 R18 2.08355 -0.00047 -0.00017 -0.00077 -0.00095 2.08260 A1 2.05967 0.00024 0.00060 0.00164 0.00223 2.06191 A2 2.07169 0.00031 -0.00027 0.00070 0.00044 2.07213 A3 1.99732 -0.00039 0.00056 -0.00188 -0.00132 1.99600 A4 2.07123 0.00107 0.00026 0.00099 0.00123 2.07246 A5 2.11011 -0.00176 -0.00051 -0.00125 -0.00175 2.10837 A6 2.09336 0.00064 0.00017 -0.00060 -0.00045 2.09292 A7 1.29194 -0.00672 0.00125 0.00513 0.00638 1.29832 A8 2.11404 -0.00172 -0.00041 -0.00223 -0.00264 2.11140 A9 2.08969 0.00076 0.00001 0.00062 0.00061 2.09030 A10 2.07211 0.00091 0.00018 0.00068 0.00084 2.07295 A11 2.07450 0.00010 0.00028 0.00183 0.00211 2.07661 A12 2.08967 0.00020 -0.00017 -0.00074 -0.00092 2.08875 A13 2.00960 -0.00045 0.00033 -0.00174 -0.00140 2.00820 A14 1.35649 -0.00716 0.00002 0.00578 0.00579 1.36229 A15 2.07042 0.00006 -0.00078 0.00267 0.00188 2.07230 A16 2.07124 -0.00167 0.00050 -0.00050 -0.00001 2.07124 A17 2.00710 0.00095 -0.00053 0.00288 0.00234 2.00944 A18 2.05446 -0.00111 0.00045 0.00060 0.00101 2.05547 A19 2.05278 0.00001 -0.00042 0.00283 0.00239 2.05517 A20 1.98874 0.00080 -0.00034 0.00389 0.00354 1.99228 A21 1.34603 -0.00691 -0.00042 -0.00211 -0.00248 1.34355 A22 1.29914 -0.00690 -0.00001 -0.00255 -0.00256 1.29657 D1 0.02599 0.00000 0.00141 -0.00357 -0.00216 0.02384 D2 -2.97591 0.00029 0.00202 0.00352 0.00554 -2.97037 D3 -2.51580 -0.00016 -0.00034 -0.00374 -0.00409 -2.51989 D4 0.76548 0.00014 0.00027 0.00335 0.00361 0.76909 D5 -2.25469 -0.00005 -0.00030 -0.00856 -0.00887 -2.26356 D6 1.46615 -0.00040 -0.00202 -0.00985 -0.01188 1.45427 D7 -0.01986 -0.00001 0.00296 -0.00252 0.00044 -0.01942 D8 2.99015 -0.00032 0.00113 -0.01077 -0.00963 2.98052 D9 -3.02000 0.00026 0.00357 0.00454 0.00810 -3.01191 D10 -0.00999 -0.00005 0.00174 -0.00371 -0.00197 -0.01196 D11 0.80028 -0.00123 -0.00190 -0.00009 -0.00197 0.79832 D12 2.92044 -0.00009 -0.00174 -0.00350 -0.00523 2.91521 D13 -0.72989 -0.00054 -0.00068 -0.00540 -0.00607 -0.73596 D14 -0.09087 0.00022 0.00008 0.00467 0.00475 -0.08611 D15 2.54199 -0.00023 0.00114 0.00277 0.00391 2.54590 D16 2.16964 0.00042 0.00232 0.00503 0.00738 2.17702 D17 -1.46262 0.00013 0.00334 0.00419 0.00755 -1.45507 D18 -0.77726 -0.00029 -0.00316 0.00265 -0.00049 -0.77775 D19 2.51059 -0.00057 -0.00171 0.01369 0.01198 2.52257 D20 0.02537 -0.00041 -0.00111 0.00098 -0.00013 0.02524 D21 -0.07096 0.00038 -0.00003 0.00317 0.00315 -0.06780 D22 -2.55617 0.00055 0.00057 -0.00954 -0.00896 -2.56513 D23 -1.63389 -0.00237 0.00392 -0.00845 -0.00454 -1.63843 D24 2.04811 -0.00121 0.00563 -0.01858 -0.01295 2.03516 D25 1.64156 0.00161 0.00339 -0.00738 -0.00398 1.63758 D26 -2.13315 0.00119 0.00276 0.00455 0.00733 -2.12582 Item Value Threshold Converged? Maximum Force 0.001710 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.020448 0.001800 NO RMS Displacement 0.006792 0.001200 NO Predicted change in Energy=-3.780374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073108 -0.864454 1.398840 2 6 0 -0.105386 -1.595323 2.610022 3 1 0 0.089498 0.222527 1.452820 4 1 0 -0.722376 -1.186310 0.568555 5 1 0 0.009793 -1.050844 3.560355 6 6 0 -0.103534 -2.966180 2.602920 7 6 0 -0.092954 -3.685238 1.390832 8 1 0 0.024712 -3.517949 3.548050 9 1 0 0.123887 -4.761447 1.412550 10 1 0 -0.728410 -3.354670 0.555851 11 6 0 1.659790 -2.913395 0.491429 12 6 0 1.640294 -1.498403 0.551099 13 1 0 2.328898 -3.461764 1.169639 14 1 0 1.470065 -3.403267 -0.474236 15 1 0 1.499138 -0.946355 -0.392762 16 1 0 2.320564 -1.005419 1.264365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414981 0.000000 3 H 1.100401 2.163718 0.000000 4 H 1.102050 2.171533 1.850915 0.000000 5 H 2.171120 1.101298 2.463642 3.083065 0.000000 6 C 2.422393 1.370876 3.395268 2.773002 2.144303 7 C 2.820865 2.419571 3.912513 2.704986 3.414296 8 H 3.416095 2.143201 4.287813 3.856432 2.467180 9 H 3.901993 3.392764 4.984255 3.769628 4.288899 10 H 2.709470 2.775442 3.777547 2.168405 3.857408 11 C 2.832752 3.056401 3.636494 2.943379 3.950935 12 C 2.014026 2.701103 2.485894 2.383257 3.451734 13 H 3.545164 3.388811 4.320776 3.853474 4.111727 14 H 3.512174 3.906834 4.331962 3.287721 4.893282 15 H 2.385058 3.465886 2.599911 2.432454 4.225660 16 H 2.401587 2.836197 2.553629 3.126716 3.257805 6 7 8 9 10 6 C 0.000000 7 C 1.409367 0.000000 8 H 1.101892 2.166892 0.000000 9 H 2.166030 1.098052 2.473152 0.000000 10 H 2.175290 1.100123 3.089839 1.854553 0.000000 11 C 2.751452 2.115840 3.518792 2.573472 2.429479 12 C 3.066802 2.914026 3.958584 3.699871 3.009403 13 H 2.866465 2.442178 3.311989 2.571041 3.120150 14 H 3.483697 2.449696 4.275626 2.686412 2.428319 15 H 3.952514 3.635580 4.931230 4.439076 3.414940 16 H 3.393017 3.608669 4.098654 4.353745 3.913721 11 12 13 14 15 11 C 0.000000 12 C 1.416384 0.000000 13 H 1.099265 2.170612 0.000000 14 H 1.099309 2.169976 1.855624 0.000000 15 H 2.162603 1.102522 3.075205 2.458435 0.000000 16 H 2.162041 1.102066 2.458185 3.081519 1.850486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073079 -1.421796 -0.505247 2 6 0 1.132131 -0.895616 0.271746 3 1 0 -0.200963 -2.477809 -0.361658 4 1 0 -0.062466 -1.052907 -1.534839 5 1 0 1.657309 -1.563368 0.972568 6 6 0 1.389811 0.450738 0.287106 7 6 0 0.623415 1.344806 -0.487228 8 1 0 2.113951 0.860906 1.009290 9 1 0 0.707379 2.422515 -0.294326 10 1 0 0.349797 1.075883 -1.518288 11 6 0 -1.319263 0.929574 0.241031 12 6 0 -1.535145 -0.470252 0.246072 13 1 0 -1.141492 1.440324 1.198065 14 1 0 -1.818369 1.537482 -0.526968 15 1 0 -2.250093 -0.882386 -0.485057 16 1 0 -1.539224 -0.985369 1.220334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4193152 3.8258921 2.4367801 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8933791812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000519 -0.001207 0.001905 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.108274505992 A.U. after 11 cycles NFock= 10 Conv=0.36D-08 -V/T= 1.0051 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 0.028261605 -0.010202794 -0.013749076 2 6 0.000798682 -0.000078537 -0.000257772 3 1 -0.000136798 0.000016312 -0.000066488 4 1 -0.000267136 0.000001691 -0.000304321 5 1 -0.000129110 -0.000100551 -0.000078106 6 6 0.000454104 0.000055600 -0.000336970 7 6 0.028524700 0.012529447 -0.014708712 8 1 -0.000197235 0.000088956 -0.000054852 9 1 -0.000193274 -0.000087890 -0.000081359 10 1 -0.000020179 -0.000005819 -0.000022919 11 6 -0.028892125 -0.012149059 0.015537973 12 6 -0.028188309 0.010028085 0.014401043 13 1 0.000320507 0.000222468 -0.000270155 14 1 -0.000095534 -0.000026319 0.000011537 15 1 -0.000199447 -0.000149574 0.000016035 16 1 -0.000040453 -0.000142016 -0.000035858 ------------------------------------------------------------------- Cartesian Forces: Max 0.028892125 RMS 0.009796723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030612201 RMS 0.005607104 Search for a local minimum. Step number 12 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.43D-05 DEPred=-3.78D-05 R= 3.79D-01 Trust test= 3.79D-01 RLast= 3.76D-02 DXMaxT set to 1.20D+00 ITU= 0 1 0 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00924 0.01680 0.01914 0.02168 0.02310 Eigenvalues --- 0.02534 0.02836 0.02967 0.03846 0.04180 Eigenvalues --- 0.04314 0.05282 0.07556 0.11729 0.13015 Eigenvalues --- 0.13442 0.14150 0.14387 0.15169 0.15246 Eigenvalues --- 0.15744 0.15893 0.16080 0.16297 0.18502 Eigenvalues --- 0.20591 0.32089 0.33427 0.33938 0.34691 Eigenvalues --- 0.34851 0.34982 0.35090 0.35345 0.36101 Eigenvalues --- 0.38685 0.49471 0.54453 0.58345 0.74379 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.85408959D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61141 0.37258 0.01601 Iteration 1 RMS(Cart)= 0.00739764 RMS(Int)= 0.00002646 Iteration 2 RMS(Cart)= 0.00002949 RMS(Int)= 0.00000574 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000574 Iteration 1 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67393 -0.00080 -0.00015 0.00004 -0.00012 2.67381 R2 2.07946 -0.00001 -0.00028 0.00056 0.00028 2.07973 R3 2.08257 0.00072 -0.00122 0.00241 0.00119 2.08376 R4 3.80596 -0.02984 0.00000 0.00000 0.00000 3.80596 R5 2.08115 -0.00013 0.00004 -0.00045 -0.00041 2.08074 R6 2.59058 -0.00100 0.00026 -0.00038 -0.00011 2.59047 R7 4.59667 -0.00361 0.00222 -0.00378 -0.00155 4.59512 R8 2.66332 -0.00070 0.00046 -0.00124 -0.00078 2.66254 R9 2.08227 -0.00011 0.00004 -0.00042 -0.00038 2.08189 R10 2.07502 0.00005 -0.00032 0.00075 0.00042 2.07544 R11 2.07893 0.00019 -0.00076 0.00094 0.00018 2.07911 R12 3.99836 -0.03061 0.00000 0.00000 0.00000 3.99836 R13 4.58886 -0.00384 0.00251 -0.00679 -0.00428 4.58458 R14 2.67658 0.00037 0.00058 -0.00194 -0.00136 2.67522 R15 2.07731 -0.00008 0.00057 -0.00163 -0.00106 2.07625 R16 2.07739 0.00112 -0.00002 0.00045 0.00043 2.07782 R17 2.08347 0.00126 0.00068 -0.00132 -0.00064 2.08282 R18 2.08260 -0.00011 0.00034 -0.00112 -0.00079 2.08182 A1 2.06191 0.00021 -0.00076 0.00217 0.00141 2.06332 A2 2.07213 0.00041 -0.00022 0.00191 0.00169 2.07382 A3 1.99600 -0.00039 0.00061 -0.00144 -0.00083 1.99517 A4 2.07246 0.00076 -0.00043 0.00051 0.00007 2.07253 A5 2.10837 -0.00140 0.00059 0.00094 0.00151 2.10988 A6 2.09292 0.00064 0.00020 -0.00083 -0.00062 2.09229 A7 1.29832 -0.00820 -0.00225 0.00210 -0.00014 1.29818 A8 2.11140 -0.00125 0.00095 0.00003 0.00098 2.11238 A9 2.09030 0.00056 -0.00024 0.00004 -0.00019 2.09011 A10 2.07295 0.00068 -0.00030 0.00007 -0.00021 2.07274 A11 2.07661 0.00012 -0.00077 0.00220 0.00144 2.07805 A12 2.08875 0.00038 0.00033 0.00069 0.00100 2.08975 A13 2.00820 -0.00043 0.00060 -0.00151 -0.00090 2.00729 A14 1.36229 -0.00822 -0.00225 -0.00048 -0.00272 1.35957 A15 2.07230 -0.00005 -0.00087 0.00024 -0.00064 2.07167 A16 2.07124 -0.00123 0.00009 -0.00249 -0.00239 2.06885 A17 2.00944 0.00057 -0.00101 0.00149 0.00048 2.00992 A18 2.05547 -0.00114 -0.00031 -0.00103 -0.00132 2.05415 A19 2.05517 -0.00011 -0.00100 0.00149 0.00049 2.05566 A20 1.99228 0.00059 -0.00144 0.00337 0.00195 1.99423 A21 1.34355 -0.00561 0.00089 0.00106 0.00196 1.34551 A22 1.29657 -0.00525 0.00099 0.00226 0.00325 1.29982 D1 0.02384 0.00023 0.00109 0.00129 0.00239 0.02622 D2 -2.97037 0.00024 -0.00179 -0.00342 -0.00521 -2.97558 D3 -2.51989 -0.00004 0.00153 -0.00286 -0.00134 -2.52123 D4 0.76909 -0.00004 -0.00136 -0.00757 -0.00893 0.76016 D5 -2.26356 0.00110 0.00339 0.00592 0.00932 -2.25424 D6 1.45427 0.00065 0.00425 0.00078 0.00504 1.45931 D7 -0.01942 0.00005 0.00036 0.00527 0.00563 -0.01379 D8 2.98052 0.00002 0.00395 0.00646 0.01040 2.99092 D9 -3.01191 0.00005 -0.00250 0.00039 -0.00211 -3.01402 D10 -0.01196 0.00002 0.00108 0.00158 0.00266 -0.00930 D11 0.79832 -0.00072 0.00042 -0.00640 -0.00597 0.79234 D12 2.91521 -0.00017 0.00172 0.00366 0.00537 2.92059 D13 -0.73596 -0.00014 0.00224 0.00621 0.00845 -0.72751 D14 -0.08611 -0.00013 -0.00183 0.00248 0.00065 -0.08547 D15 2.54590 -0.00010 -0.00131 0.00504 0.00372 2.54962 D16 2.17702 -0.00073 -0.00245 -0.00519 -0.00764 2.16938 D17 -1.45507 -0.00055 -0.00233 -0.00172 -0.00406 -1.45914 D18 -0.77775 0.00024 -0.00038 -0.00718 -0.00754 -0.78529 D19 2.52257 -0.00103 -0.00497 0.00450 -0.00046 2.52211 D20 0.02524 -0.00021 -0.00015 -0.00278 -0.00292 0.02232 D21 -0.06780 0.00015 -0.00123 0.00553 0.00430 -0.06351 D22 -2.56513 0.00097 0.00359 -0.00175 0.00183 -2.56330 D23 -1.63843 -0.00156 0.00247 0.00238 0.00486 -1.63357 D24 2.03516 -0.00025 0.00605 0.00370 0.00976 2.04491 D25 1.63758 0.00162 0.00216 -0.00038 0.00178 1.63935 D26 -2.12582 0.00060 -0.00235 0.00604 0.00369 -2.12213 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.022591 0.001800 NO RMS Displacement 0.007395 0.001200 NO Predicted change in Energy=-2.133870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074844 -0.862993 1.398443 2 6 0 -0.097606 -1.596828 2.607976 3 1 0 0.086492 0.224326 1.452408 4 1 0 -0.726539 -1.184685 0.569159 5 1 0 0.021108 -1.054396 3.558792 6 6 0 -0.099990 -2.967617 2.599461 7 6 0 -0.096531 -3.686419 1.387659 8 1 0 0.025855 -3.520469 3.544046 9 1 0 0.111933 -4.764548 1.407447 10 1 0 -0.728007 -3.350031 0.551863 11 6 0 1.661355 -2.912801 0.499893 12 6 0 1.638681 -1.498275 0.551949 13 1 0 2.333699 -3.455022 1.178933 14 1 0 1.474032 -3.405987 -0.464815 15 1 0 1.493763 -0.953103 -0.394935 16 1 0 2.317472 -0.999644 1.262048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414921 0.000000 3 H 1.100548 2.164678 0.000000 4 H 1.102680 2.173060 1.851070 0.000000 5 H 2.170932 1.101080 2.465006 3.084454 0.000000 6 C 2.423328 1.370817 3.396912 2.773722 2.143688 7 C 2.823530 2.419827 3.915561 2.706571 3.413972 8 H 3.417006 2.142863 4.289769 3.856415 2.466122 9 H 3.906033 3.394057 4.989141 3.771098 4.289727 10 H 2.707153 2.774657 3.774973 2.165416 3.856519 11 C 2.832577 3.044625 3.637176 2.948427 3.937124 12 C 2.014026 2.692888 2.487463 2.385979 3.443062 13 H 3.545120 3.377319 4.319992 3.858926 4.095706 14 H 3.512487 3.896811 4.333611 3.293296 4.881637 15 H 2.384293 3.458946 2.603733 2.431635 4.220300 16 H 2.400095 2.828560 2.551786 3.127353 3.248279 6 7 8 9 10 6 C 0.000000 7 C 1.408954 0.000000 8 H 1.101691 2.166223 0.000000 9 H 2.166741 1.098276 2.473904 0.000000 10 H 2.175615 1.100216 3.090391 1.854287 0.000000 11 C 2.741082 2.115840 3.508702 2.579405 2.429593 12 C 3.061739 2.915020 3.955138 3.705586 3.005031 13 H 2.859774 2.450128 3.305176 2.589077 3.127025 14 H 3.472679 2.444784 4.263952 2.684467 2.426055 15 H 3.945215 3.630109 4.925616 4.436794 3.402639 16 H 3.392008 3.614132 4.100437 4.365781 3.911985 11 12 13 14 15 11 C 0.000000 12 C 1.415665 0.000000 13 H 1.098702 2.169105 0.000000 14 H 1.099537 2.168013 1.855624 0.000000 15 H 2.160838 1.102181 3.072809 2.453958 0.000000 16 H 2.161374 1.101649 2.456837 3.079599 1.851015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045348 -1.424826 -0.507407 2 6 0 1.107324 -0.916171 0.277116 3 1 0 -0.249778 -2.475491 -0.365245 4 1 0 -0.079046 -1.053792 -1.538311 5 1 0 1.616321 -1.592254 0.981539 6 6 0 1.394253 0.424231 0.288811 7 6 0 0.652080 1.332700 -0.491583 8 1 0 2.127134 0.820219 1.009784 9 1 0 0.762287 2.409563 -0.306034 10 1 0 0.369889 1.064502 -1.520618 11 6 0 -1.294730 0.954361 0.245688 12 6 0 -1.542802 -0.439396 0.242934 13 1 0 -1.110471 1.455545 1.205901 14 1 0 -1.780413 1.575839 -0.520380 15 1 0 -2.263503 -0.829952 -0.493855 16 1 0 -1.561265 -0.959568 1.213867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4106273 3.8387499 2.4436832 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9337467566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000039 0.000518 0.010214 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.108257352574 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0051 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 0.028386806 -0.010603348 -0.013661070 2 6 -0.000297168 0.000381539 -0.000268370 3 1 -0.000111675 -0.000162151 -0.000002519 4 1 0.000047016 0.000048238 0.000098776 5 1 0.000071856 0.000005973 0.000026752 6 6 -0.000123807 -0.000153026 -0.000117468 7 6 0.028807454 0.012692323 -0.014495201 8 1 0.000068839 0.000036949 0.000073397 9 1 -0.000008604 0.000179139 -0.000059367 10 1 -0.000021837 -0.000027499 0.000043366 11 6 -0.028751576 -0.012777801 0.014154572 12 6 -0.028345888 0.010524056 0.014167507 13 1 0.000145365 -0.000142222 0.000125293 14 1 0.000078697 -0.000159685 0.000017380 15 1 -0.000113631 0.000124629 -0.000153384 16 1 0.000168153 0.000032886 0.000050336 ------------------------------------------------------------------- Cartesian Forces: Max 0.028807454 RMS 0.009802023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030389712 RMS 0.005525695 Search for a local minimum. Step number 13 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.72D-05 DEPred=-2.13D-05 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 2.0182D+00 9.0042D-02 Trust test= 8.04D-01 RLast= 3.00D-02 DXMaxT set to 1.20D+00 ITU= 1 0 1 0 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00911 0.01674 0.01876 0.02173 0.02280 Eigenvalues --- 0.02518 0.02819 0.03186 0.03855 0.04197 Eigenvalues --- 0.04685 0.05696 0.07576 0.11934 0.12952 Eigenvalues --- 0.13469 0.14235 0.14424 0.15154 0.15383 Eigenvalues --- 0.15736 0.15928 0.16121 0.16659 0.18612 Eigenvalues --- 0.21110 0.32935 0.33426 0.33939 0.34629 Eigenvalues --- 0.34858 0.34984 0.35288 0.35423 0.36193 Eigenvalues --- 0.38722 0.49572 0.55512 0.59972 0.73701 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-6.53926180D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.74709 0.14504 0.08325 0.02462 Iteration 1 RMS(Cart)= 0.00140790 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Iteration 1 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67381 -0.00104 -0.00002 -0.00054 -0.00055 2.67326 R2 2.07973 -0.00018 -0.00018 -0.00022 -0.00040 2.07933 R3 2.08376 0.00055 -0.00060 0.00048 -0.00011 2.08365 R4 3.80596 -0.02924 0.00000 0.00000 0.00000 3.80596 R5 2.08074 0.00003 0.00008 -0.00002 0.00006 2.08080 R6 2.59047 -0.00098 0.00013 0.00005 0.00018 2.59065 R7 4.59512 -0.00367 0.00077 -0.00280 -0.00202 4.59310 R8 2.66254 -0.00047 0.00035 -0.00035 0.00001 2.66254 R9 2.08189 0.00005 0.00008 0.00002 0.00010 2.08200 R10 2.07544 -0.00018 -0.00023 -0.00015 -0.00038 2.07506 R11 2.07911 0.00046 -0.00026 0.00016 -0.00009 2.07901 R12 3.99836 -0.03039 0.00000 0.00000 0.00000 3.99836 R13 4.58458 -0.00375 0.00139 -0.00269 -0.00129 4.58329 R14 2.67522 0.00134 0.00043 -0.00006 0.00036 2.67558 R15 2.07625 0.00024 0.00039 0.00017 0.00056 2.07681 R16 2.07782 0.00063 -0.00019 0.00023 0.00004 2.07786 R17 2.08282 0.00114 0.00031 0.00025 0.00056 2.08338 R18 2.08182 0.00015 0.00025 0.00014 0.00039 2.08221 A1 2.06332 -0.00004 -0.00043 0.00006 -0.00037 2.06294 A2 2.07382 0.00032 -0.00055 -0.00037 -0.00092 2.07290 A3 1.99517 -0.00028 0.00051 -0.00090 -0.00040 1.99477 A4 2.07253 0.00080 -0.00008 0.00030 0.00022 2.07275 A5 2.10988 -0.00162 -0.00033 -0.00022 -0.00054 2.10934 A6 2.09229 0.00077 0.00025 -0.00018 0.00007 2.09237 A7 1.29818 -0.00743 -0.00031 0.00050 0.00020 1.29838 A8 2.11238 -0.00138 -0.00008 -0.00010 -0.00017 2.11221 A9 2.09011 0.00058 -0.00002 -0.00033 -0.00035 2.08976 A10 2.07274 0.00076 0.00001 0.00041 0.00042 2.07316 A11 2.07805 -0.00007 -0.00051 0.00064 0.00013 2.07818 A12 2.08975 0.00025 -0.00020 -0.00001 -0.00021 2.08954 A13 2.00729 -0.00023 0.00047 -0.00065 -0.00018 2.00711 A14 1.35957 -0.00739 0.00007 -0.00032 -0.00025 1.35932 A15 2.07167 0.00003 -0.00026 0.00005 -0.00021 2.07146 A16 2.06885 -0.00096 0.00074 0.00086 0.00160 2.07045 A17 2.00992 0.00041 -0.00052 -0.00020 -0.00072 2.00920 A18 2.05415 -0.00123 0.00035 -0.00008 0.00027 2.05442 A19 2.05566 -0.00006 -0.00050 -0.00004 -0.00053 2.05513 A20 1.99423 0.00058 -0.00097 0.00074 -0.00022 1.99401 A21 1.34551 -0.00628 -0.00034 0.00087 0.00055 1.34605 A22 1.29982 -0.00585 -0.00055 0.00132 0.00078 1.30061 D1 0.02622 -0.00005 0.00002 -0.00224 -0.00222 0.02400 D2 -2.97558 0.00029 0.00128 -0.00148 -0.00020 -2.97577 D3 -2.52123 0.00005 0.00069 0.00021 0.00090 -2.52033 D4 0.76016 0.00039 0.00194 0.00098 0.00292 0.76308 D5 -2.25424 0.00031 -0.00148 -0.00057 -0.00206 -2.25630 D6 1.45931 0.00033 -0.00055 0.00148 0.00092 1.46023 D7 -0.01379 -0.00012 -0.00065 -0.00029 -0.00094 -0.01474 D8 2.99092 -0.00034 -0.00128 -0.00047 -0.00174 2.98918 D9 -3.01402 0.00022 0.00065 0.00044 0.00109 -3.01293 D10 -0.00930 0.00000 0.00002 0.00027 0.00029 -0.00901 D11 0.79234 -0.00028 0.00120 -0.00120 0.00000 0.79234 D12 2.92059 -0.00021 -0.00128 0.00107 -0.00020 2.92038 D13 -0.72751 -0.00041 -0.00167 0.00083 -0.00084 -0.72835 D14 -0.08547 0.00002 -0.00066 0.00130 0.00065 -0.08482 D15 2.54962 -0.00017 -0.00105 0.00106 0.00001 2.54964 D16 2.16938 0.00011 0.00178 0.00074 0.00253 2.17191 D17 -1.45914 -0.00005 0.00114 0.00086 0.00200 -1.45713 D18 -0.78529 0.00054 0.00108 -0.00192 -0.00084 -0.78613 D19 2.52211 -0.00084 -0.00165 0.00226 0.00061 2.52272 D20 0.02232 0.00007 0.00045 0.00100 0.00145 0.02376 D21 -0.06351 0.00003 -0.00144 0.00097 -0.00046 -0.06397 D22 -2.56330 0.00094 0.00066 -0.00029 0.00038 -2.56292 D23 -1.63357 -0.00162 0.00035 0.00190 0.00225 -1.63132 D24 2.04491 -0.00068 0.00050 0.00060 0.00109 2.04601 D25 1.63935 0.00177 0.00092 -0.00012 0.00081 1.64016 D26 -2.12213 0.00070 -0.00096 0.00083 -0.00013 -2.12225 Item Value Threshold Converged? Maximum Force 0.000439 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.004227 0.001800 NO RMS Displacement 0.001409 0.001200 NO Predicted change in Energy=-2.103881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074208 -0.863024 1.399145 2 6 0 -0.099161 -1.596411 2.608563 3 1 0 0.086426 0.224161 1.453573 4 1 0 -0.726466 -1.184239 0.570200 5 1 0 0.019336 -1.054124 3.559526 6 6 0 -0.101012 -2.967292 2.599647 7 6 0 -0.095950 -3.685536 1.387516 8 1 0 0.024800 -3.520064 3.544347 9 1 0 0.113042 -4.763366 1.406873 10 1 0 -0.727289 -3.349296 0.551621 11 6 0 1.662302 -2.913523 0.499078 12 6 0 1.638552 -1.498836 0.551500 13 1 0 2.335646 -3.455339 1.177935 14 1 0 1.474083 -3.408223 -0.464701 15 1 0 1.492145 -0.953149 -0.395204 16 1 0 2.318625 -1.000230 1.260710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414627 0.000000 3 H 1.100335 2.164007 0.000000 4 H 1.102619 2.172170 1.850603 0.000000 5 H 2.170833 1.101112 2.464457 3.083702 0.000000 6 C 2.422781 1.370912 3.396173 2.772928 2.143843 7 C 2.822620 2.419796 3.914506 2.705927 3.413978 8 H 3.416366 2.142779 4.288864 3.855650 2.465993 9 H 3.904842 3.393920 4.987816 3.770271 4.289659 10 H 2.706725 2.774556 3.774288 2.165137 3.856521 11 C 2.833749 3.047534 3.638613 2.949863 3.939929 12 C 2.014026 2.694564 2.488282 2.385923 3.444974 13 H 3.546326 3.380916 4.321306 3.860539 4.099159 14 H 3.514138 3.899066 4.335849 3.295382 4.883900 15 H 2.383542 3.459574 2.603859 2.430564 4.221285 16 H 2.400758 2.831577 2.553242 3.127817 3.251798 6 7 8 9 10 6 C 0.000000 7 C 1.408958 0.000000 8 H 1.101746 2.166537 0.000000 9 H 2.166659 1.098075 2.474345 0.000000 10 H 2.175445 1.100167 3.090503 1.853970 0.000000 11 C 2.743093 2.115839 3.510408 2.578025 2.429569 12 C 3.062247 2.913602 3.955590 3.703511 3.003565 13 H 2.862998 2.451443 3.308188 2.589076 3.128112 14 H 3.473554 2.443894 4.264435 2.681722 2.425371 15 H 3.945131 3.628509 4.925670 4.434767 3.400572 16 H 3.393631 3.613464 4.101975 4.364304 3.911331 11 12 13 14 15 11 C 0.000000 12 C 1.415857 0.000000 13 H 1.099001 2.169393 0.000000 14 H 1.099557 2.169211 1.855468 0.000000 15 H 2.161426 1.102478 3.073632 2.456125 0.000000 16 H 2.161373 1.101856 2.456563 3.080377 1.851306 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058617 -1.424383 -0.506218 2 6 0 1.116994 -0.906545 0.276631 3 1 0 -0.226014 -2.477733 -0.364170 4 1 0 -0.068542 -1.055248 -1.537401 5 1 0 1.632384 -1.577720 0.981148 6 6 0 1.390941 0.436665 0.288313 7 6 0 0.639142 1.337853 -0.491316 8 1 0 2.120139 0.839391 1.009372 9 1 0 0.738681 2.415555 -0.305793 10 1 0 0.359435 1.067100 -1.520308 11 6 0 -1.304598 0.943425 0.245620 12 6 0 -1.538890 -0.452909 0.242456 13 1 0 -1.125949 1.446177 1.206415 14 1 0 -1.794319 1.561515 -0.520647 15 1 0 -2.254883 -0.850909 -0.495383 16 1 0 -1.554161 -0.972765 1.213849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4120550 3.8364537 2.4424678 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9259581315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000089 0.000010 -0.004582 Ang= 0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.108255139123 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0051 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 0.028146230 -0.010490351 -0.013879888 2 6 -0.000005889 0.000049829 -0.000048291 3 1 0.000010309 -0.000005482 -0.000046041 4 1 0.000047153 0.000026873 -0.000029608 5 1 0.000015988 -0.000012059 0.000020861 6 6 -0.000016818 -0.000069040 -0.000044107 7 6 0.028808798 0.012650606 -0.014476668 8 1 0.000020349 0.000016358 0.000018695 9 1 -0.000013363 0.000024004 -0.000022555 10 1 -0.000040243 0.000002229 0.000002839 11 6 -0.028846538 -0.012631689 0.014448648 12 6 -0.028212556 0.010502445 0.014042814 13 1 0.000004861 -0.000030125 0.000033977 14 1 0.000103513 -0.000011400 0.000001577 15 1 -0.000063822 -0.000010672 -0.000004903 16 1 0.000042027 -0.000011525 -0.000017351 ------------------------------------------------------------------- Cartesian Forces: Max 0.028846538 RMS 0.009787753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030455772 RMS 0.005547669 Search for a local minimum. Step number 14 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -2.21D-06 DEPred=-2.10D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-03 DXNew= 2.0182D+00 2.3320D-02 Trust test= 1.05D+00 RLast= 7.77D-03 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 0 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00920 0.01633 0.01832 0.02177 0.02251 Eigenvalues --- 0.02528 0.02876 0.03430 0.03886 0.04290 Eigenvalues --- 0.04879 0.05615 0.07397 0.12115 0.12413 Eigenvalues --- 0.13496 0.14221 0.14476 0.15162 0.15298 Eigenvalues --- 0.15577 0.15933 0.16098 0.16793 0.17966 Eigenvalues --- 0.20964 0.32563 0.33413 0.33938 0.34562 Eigenvalues --- 0.34860 0.34912 0.35127 0.35342 0.36181 Eigenvalues --- 0.38588 0.49198 0.55597 0.59516 0.73538 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.43419505D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98149 -0.00163 0.00801 0.00796 0.00417 Iteration 1 RMS(Cart)= 0.00050130 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000189 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67326 -0.00062 0.00001 -0.00010 -0.00009 2.67316 R2 2.07933 -0.00001 -0.00001 -0.00004 -0.00005 2.07928 R3 2.08365 0.00062 -0.00005 0.00005 0.00000 2.08365 R4 3.80596 -0.02942 0.00000 0.00000 0.00000 3.80596 R5 2.08080 0.00001 0.00000 0.00003 0.00003 2.08083 R6 2.59065 -0.00101 0.00001 0.00008 0.00009 2.59074 R7 4.59310 -0.00361 0.00009 -0.00034 -0.00024 4.59286 R8 2.66254 -0.00051 0.00003 -0.00011 -0.00007 2.66247 R9 2.08200 0.00001 0.00000 0.00002 0.00003 2.08202 R10 2.07506 -0.00003 -0.00002 -0.00008 -0.00010 2.07496 R11 2.07901 0.00055 -0.00003 0.00007 0.00004 2.07906 R12 3.99836 -0.03046 0.00000 0.00000 0.00000 3.99836 R13 4.58329 -0.00377 0.00012 0.00081 0.00093 4.58422 R14 2.67558 0.00106 0.00002 0.00007 0.00009 2.67567 R15 2.07681 0.00004 0.00002 0.00012 0.00014 2.07695 R16 2.07786 0.00065 -0.00002 -0.00002 -0.00005 2.07782 R17 2.08338 0.00094 0.00002 0.00012 0.00014 2.08352 R18 2.08221 0.00001 0.00001 0.00003 0.00004 2.08225 A1 2.06294 0.00002 -0.00002 0.00047 0.00045 2.06340 A2 2.07290 0.00039 -0.00004 0.00031 0.00028 2.07318 A3 1.99477 -0.00030 0.00007 -0.00030 -0.00023 1.99454 A4 2.07275 0.00079 -0.00001 0.00015 0.00014 2.07289 A5 2.10934 -0.00155 -0.00002 -0.00002 -0.00004 2.10930 A6 2.09237 0.00073 0.00002 -0.00020 -0.00017 2.09219 A7 1.29838 -0.00746 -0.00002 -0.00002 -0.00003 1.29835 A8 2.11221 -0.00142 0.00000 -0.00002 -0.00003 2.11219 A9 2.08976 0.00066 0.00000 -0.00021 -0.00021 2.08956 A10 2.07316 0.00074 -0.00001 0.00017 0.00017 2.07333 A11 2.07818 -0.00006 -0.00004 0.00025 0.00021 2.07839 A12 2.08954 0.00024 -0.00001 0.00016 0.00015 2.08969 A13 2.00711 -0.00022 0.00005 -0.00026 -0.00021 2.00690 A14 1.35932 -0.00749 -0.00001 -0.00011 -0.00011 1.35921 A15 2.07146 0.00003 -0.00004 0.00010 0.00006 2.07152 A16 2.07045 -0.00113 0.00004 0.00024 0.00029 2.07073 A17 2.00920 0.00052 -0.00005 -0.00015 -0.00020 2.00900 A18 2.05442 -0.00118 0.00003 -0.00026 -0.00023 2.05419 A19 2.05513 -0.00005 -0.00005 -0.00009 -0.00014 2.05499 A20 1.99401 0.00056 -0.00009 0.00020 0.00011 1.99412 A21 1.34605 -0.00625 -0.00004 -0.00043 -0.00047 1.34559 A22 1.30061 -0.00589 -0.00005 0.00031 0.00026 1.30087 D1 0.02400 0.00007 0.00009 -0.00008 0.00000 0.02400 D2 -2.97577 0.00034 0.00014 0.00046 0.00059 -2.97518 D3 -2.52033 -0.00001 0.00004 -0.00085 -0.00081 -2.52114 D4 0.76308 0.00026 0.00009 -0.00031 -0.00022 0.76286 D5 -2.25630 0.00048 -0.00006 0.00040 0.00034 -2.25595 D6 1.46023 0.00030 -0.00007 -0.00058 -0.00065 1.45958 D7 -0.01474 -0.00008 0.00004 0.00030 0.00033 -0.01440 D8 2.98918 -0.00027 -0.00001 -0.00020 -0.00021 2.98897 D9 -3.01293 0.00019 0.00009 0.00082 0.00091 -3.01202 D10 -0.00901 -0.00001 0.00005 0.00032 0.00037 -0.00865 D11 0.79234 -0.00044 0.00005 -0.00035 -0.00029 0.79205 D12 2.92038 -0.00021 -0.00012 0.00018 0.00006 2.92044 D13 -0.72835 -0.00035 -0.00011 0.00043 0.00032 -0.72803 D14 -0.08482 -0.00001 -0.00008 0.00070 0.00062 -0.08419 D15 2.54964 -0.00015 -0.00007 0.00095 0.00088 2.55052 D16 2.17191 -0.00007 0.00013 -0.00016 -0.00003 2.17188 D17 -1.45713 -0.00017 0.00011 0.00022 0.00033 -1.45680 D18 -0.78613 0.00042 0.00002 -0.00037 -0.00035 -0.78648 D19 2.52272 -0.00085 -0.00023 0.00100 0.00077 2.52349 D20 0.02376 0.00000 -0.00002 0.00117 0.00115 0.02491 D21 -0.06397 0.00010 -0.00012 0.00067 0.00056 -0.06341 D22 -2.56292 0.00094 0.00009 0.00084 0.00093 -2.56199 D23 -1.63132 -0.00182 0.00010 0.00024 0.00034 -1.63098 D24 2.04601 -0.00079 0.00021 -0.00015 0.00006 2.04607 D25 1.64016 0.00172 0.00016 0.00022 0.00038 1.64053 D26 -2.12225 0.00072 -0.00003 -0.00004 -0.00007 -2.12232 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001802 0.001800 NO RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-2.111644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074640 -0.862974 1.399199 2 6 0 -0.099151 -1.596379 2.608556 3 1 0 0.086590 0.224124 1.453069 4 1 0 -0.726973 -1.184025 0.570249 5 1 0 0.020290 -1.054329 3.559555 6 6 0 -0.101057 -2.967309 2.599533 7 6 0 -0.096087 -3.685409 1.387359 8 1 0 0.025313 -3.519970 3.544239 9 1 0 0.112775 -4.763217 1.406370 10 1 0 -0.727187 -3.349000 0.551322 11 6 0 1.662421 -2.913609 0.499243 12 6 0 1.638199 -1.498886 0.551790 13 1 0 2.335432 -3.455384 1.178584 14 1 0 1.474929 -3.408546 -0.464529 15 1 0 1.491586 -0.953351 -0.395054 16 1 0 2.318433 -1.000228 1.260843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414577 0.000000 3 H 1.100308 2.164227 0.000000 4 H 1.102620 2.172301 1.850443 0.000000 5 H 2.170891 1.101128 2.464979 3.084019 0.000000 6 C 2.422752 1.370961 3.396297 2.773061 2.143796 7 C 2.822541 2.419788 3.914349 2.706032 3.413877 8 H 3.416258 2.142708 4.288937 3.855800 2.465694 9 H 3.904750 3.393969 4.987628 3.770264 4.289593 10 H 2.706481 2.774584 3.773936 2.165058 3.856644 11 C 2.834149 3.047529 3.638460 2.950543 3.939419 12 C 2.014027 2.694101 2.487681 2.386109 3.444113 13 H 3.546506 3.380520 4.321042 3.861019 4.098045 14 H 3.514909 3.899427 4.336007 3.296609 4.883807 15 H 2.383395 3.459133 2.603079 2.430436 4.220645 16 H 2.400996 2.831332 2.552864 3.128130 3.250918 6 7 8 9 10 6 C 0.000000 7 C 1.408920 0.000000 8 H 1.101759 2.166619 0.000000 9 H 2.166713 1.098023 2.474630 0.000000 10 H 2.175521 1.100189 3.090799 1.853821 0.000000 11 C 2.742983 2.115839 3.509957 2.577854 2.429507 12 C 3.061785 2.913212 3.954862 3.703118 3.002994 13 H 2.862481 2.451283 3.307136 2.588923 3.128005 14 H 3.473744 2.444225 4.264273 2.681578 2.425864 15 H 3.944628 3.627925 4.924989 4.434109 3.399664 16 H 3.393440 3.613324 4.101390 4.364194 3.911004 11 12 13 14 15 11 C 0.000000 12 C 1.415905 0.000000 13 H 1.099076 2.169536 0.000000 14 H 1.099533 2.169415 1.855392 0.000000 15 H 2.161379 1.102550 3.073854 2.456234 0.000000 16 H 2.161345 1.101878 2.456592 3.080325 1.851450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059914 -1.424472 -0.506336 2 6 0 1.117557 -0.905708 0.276802 3 1 0 -0.224725 -2.477768 -0.364125 4 1 0 -0.067467 -1.055684 -1.537617 5 1 0 1.632883 -1.576102 0.982135 6 6 0 1.390481 0.437763 0.288271 7 6 0 0.638047 1.338187 -0.491560 8 1 0 2.118980 0.841043 1.009747 9 1 0 0.736610 2.415997 -0.306447 10 1 0 0.358284 1.067030 -1.520454 11 6 0 -1.305314 0.942579 0.245745 12 6 0 -1.538190 -0.454040 0.242414 13 1 0 -1.126507 1.445382 1.206571 14 1 0 -1.795875 1.560565 -0.520033 15 1 0 -2.253803 -0.852482 -0.495664 16 1 0 -1.553344 -0.973832 1.213868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4116479 3.8369651 2.4427832 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9274682504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000005 -0.000379 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.108254906402 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0051 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 0.028184054 -0.010490899 -0.013903300 2 6 -0.000001670 0.000033716 -0.000033400 3 1 -0.000016136 0.000015365 0.000002039 4 1 0.000045185 0.000006919 -0.000014423 5 1 -0.000009356 -0.000003146 0.000006250 6 6 0.000007371 -0.000042059 -0.000033310 7 6 0.028773949 0.012646881 -0.014501997 8 1 0.000005113 0.000004210 0.000002528 9 1 -0.000008450 -0.000011224 -0.000000160 10 1 -0.000041423 0.000009328 0.000021244 11 6 -0.028824223 -0.012580555 0.014522067 12 6 -0.028144082 0.010427472 0.013919823 13 1 -0.000009984 0.000007718 0.000002854 14 1 0.000077617 0.000004123 -0.000004216 15 1 -0.000045529 -0.000020618 0.000035634 16 1 0.000007563 -0.000007231 -0.000021633 ------------------------------------------------------------------- Cartesian Forces: Max 0.028824223 RMS 0.009779330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030414912 RMS 0.005540530 Search for a local minimum. Step number 15 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -2.33D-07 DEPred=-2.11D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.12D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 0 1 0 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00919 0.01200 0.01741 0.02156 0.02188 Eigenvalues --- 0.02518 0.03223 0.03501 0.04034 0.04157 Eigenvalues --- 0.04614 0.05479 0.06842 0.11932 0.12828 Eigenvalues --- 0.13496 0.14226 0.14453 0.15167 0.15387 Eigenvalues --- 0.15446 0.15938 0.16196 0.16660 0.20098 Eigenvalues --- 0.21360 0.32691 0.33538 0.33924 0.34716 Eigenvalues --- 0.34862 0.35075 0.35291 0.35628 0.36495 Eigenvalues --- 0.40424 0.48586 0.55561 0.61358 0.73601 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.41220321D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17437 -0.05930 -0.08295 -0.02055 -0.01157 Iteration 1 RMS(Cart)= 0.00070044 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000174 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67316 -0.00063 -0.00008 -0.00011 -0.00019 2.67298 R2 2.07928 0.00001 -0.00004 0.00001 -0.00003 2.07925 R3 2.08365 0.00064 0.00006 -0.00001 0.00006 2.08371 R4 3.80596 -0.02939 0.00000 0.00000 0.00000 3.80596 R5 2.08083 0.00000 0.00000 0.00001 0.00001 2.08084 R6 2.59074 -0.00103 0.00003 0.00012 0.00014 2.59088 R7 4.59286 -0.00361 -0.00040 -0.00033 -0.00072 4.59214 R8 2.66247 -0.00052 -0.00005 -0.00012 -0.00017 2.66231 R9 2.08202 0.00000 0.00000 0.00000 0.00000 2.08202 R10 2.07496 0.00001 -0.00004 -0.00002 -0.00006 2.07490 R11 2.07906 0.00054 0.00003 0.00002 0.00005 2.07910 R12 3.99836 -0.03041 0.00000 0.00000 0.00000 3.99836 R13 4.58422 -0.00379 -0.00021 0.00140 0.00119 4.58541 R14 2.67567 0.00099 -0.00001 -0.00007 -0.00007 2.67560 R15 2.07695 -0.00001 0.00004 0.00003 0.00007 2.07702 R16 2.07782 0.00067 0.00001 -0.00009 -0.00008 2.07774 R17 2.08352 0.00088 0.00005 -0.00006 -0.00002 2.08350 R18 2.08225 -0.00001 0.00002 -0.00004 -0.00002 2.08223 A1 2.06340 -0.00002 0.00011 0.00013 0.00024 2.06364 A2 2.07318 0.00036 0.00000 -0.00013 -0.00013 2.07306 A3 1.99454 -0.00026 -0.00013 -0.00019 -0.00032 1.99422 A4 2.07289 0.00077 0.00007 0.00010 0.00017 2.07306 A5 2.10930 -0.00156 -0.00004 -0.00001 -0.00005 2.10924 A6 2.09219 0.00074 -0.00005 -0.00009 -0.00014 2.09206 A7 1.29835 -0.00740 0.00009 0.00036 0.00046 1.29881 A8 2.11219 -0.00142 -0.00002 -0.00003 -0.00006 2.11213 A9 2.08956 0.00067 -0.00008 -0.00009 -0.00016 2.08939 A10 2.07333 0.00072 0.00008 0.00012 0.00020 2.07352 A11 2.07839 -0.00007 0.00012 0.00012 0.00025 2.07863 A12 2.08969 0.00023 0.00002 0.00002 0.00005 2.08973 A13 2.00690 -0.00020 -0.00010 -0.00009 -0.00019 2.00671 A14 1.35921 -0.00749 -0.00007 -0.00025 -0.00031 1.35890 A15 2.07152 0.00002 -0.00001 -0.00010 -0.00011 2.07141 A16 2.07073 -0.00117 0.00016 -0.00001 0.00015 2.07088 A17 2.00900 0.00055 -0.00008 -0.00017 -0.00024 2.00876 A18 2.05419 -0.00114 -0.00004 -0.00009 -0.00013 2.05405 A19 2.05499 -0.00004 -0.00004 -0.00012 -0.00016 2.05483 A20 1.99412 0.00054 0.00010 -0.00001 0.00009 1.99420 A21 1.34559 -0.00623 0.00002 -0.00067 -0.00065 1.34494 A22 1.30087 -0.00593 0.00021 -0.00010 0.00012 1.30099 D1 0.02400 0.00006 -0.00020 -0.00041 -0.00061 0.02339 D2 -2.97518 0.00031 -0.00002 -0.00044 -0.00046 -2.97564 D3 -2.52114 0.00000 -0.00013 -0.00002 -0.00015 -2.52129 D4 0.76286 0.00026 0.00005 -0.00005 0.00000 0.76287 D5 -2.25595 0.00045 0.00002 0.00015 0.00017 -2.25578 D6 1.45958 0.00034 0.00002 0.00042 0.00044 1.46002 D7 -0.01440 -0.00010 0.00014 -0.00028 -0.00014 -0.01455 D8 2.98897 -0.00028 -0.00001 -0.00030 -0.00031 2.98866 D9 -3.01202 0.00016 0.00031 -0.00032 -0.00002 -3.01204 D10 -0.00865 -0.00002 0.00016 -0.00035 -0.00019 -0.00883 D11 0.79205 -0.00045 -0.00027 -0.00032 -0.00058 0.79147 D12 2.92044 -0.00020 0.00010 0.00040 0.00050 2.92094 D13 -0.72803 -0.00036 0.00016 0.00050 0.00066 -0.72737 D14 -0.08419 -0.00003 0.00026 0.00044 0.00070 -0.08350 D15 2.55052 -0.00019 0.00032 0.00053 0.00085 2.55138 D16 2.17188 -0.00007 0.00013 -0.00012 0.00000 2.17188 D17 -1.45680 -0.00020 0.00025 0.00003 0.00027 -1.45652 D18 -0.78648 0.00037 -0.00041 -0.00063 -0.00104 -0.78752 D19 2.52349 -0.00085 0.00033 0.00050 0.00083 2.52432 D20 0.02491 -0.00003 0.00027 0.00085 0.00112 0.02603 D21 -0.06341 0.00011 0.00022 0.00108 0.00130 -0.06211 D22 -2.56199 0.00093 0.00016 0.00143 0.00159 -2.56040 D23 -1.63098 -0.00185 0.00042 -0.00014 0.00029 -1.63069 D24 2.04607 -0.00078 0.00030 0.00040 0.00070 2.04677 D25 1.64053 0.00171 0.00017 0.00013 0.00030 1.64084 D26 -2.12232 0.00074 0.00018 -0.00024 -0.00006 -2.12239 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002206 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-1.431786D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074525 -0.862941 1.399521 2 6 0 -0.099078 -1.596450 2.608699 3 1 0 0.086320 0.224204 1.453295 4 1 0 -0.726955 -1.183952 0.570592 5 1 0 0.020537 -1.054710 3.559858 6 6 0 -0.101079 -2.967454 2.599426 7 6 0 -0.096339 -3.685219 1.387155 8 1 0 0.025569 -3.520142 3.544079 9 1 0 0.111952 -4.763112 1.405659 10 1 0 -0.727068 -3.348238 0.551037 11 6 0 1.662561 -2.913627 0.499635 12 6 0 1.637977 -1.498923 0.551484 13 1 0 2.335453 -3.454822 1.179615 14 1 0 1.476096 -3.409193 -0.463966 15 1 0 1.490860 -0.954033 -0.395641 16 1 0 2.318592 -0.999879 1.259881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414479 0.000000 3 H 1.100293 2.164281 0.000000 4 H 1.102650 2.172156 1.850266 0.000000 5 H 2.170914 1.101133 2.465269 3.084016 0.000000 6 C 2.422696 1.371036 3.396383 2.772862 2.143784 7 C 2.822389 2.419737 3.914246 2.705695 3.413777 8 H 3.416119 2.142677 4.288962 3.855607 2.465488 9 H 3.904632 3.394052 4.987610 3.769813 4.289660 10 H 2.706001 2.774366 3.773329 2.164374 3.856448 11 C 2.834180 3.047372 3.638679 2.950694 3.939134 12 C 2.014027 2.694254 2.487985 2.385891 3.444379 13 H 3.546012 3.379758 4.320733 3.860842 4.096941 14 H 3.515737 3.899805 4.336928 3.297794 4.883994 15 H 2.383554 3.459286 2.603755 2.430056 4.221131 16 H 2.401096 2.832020 2.553199 3.127996 3.251762 6 7 8 9 10 6 C 0.000000 7 C 1.408832 0.000000 8 H 1.101760 2.166664 0.000000 9 H 2.166761 1.097990 2.474930 0.000000 10 H 2.175490 1.100213 3.091006 1.853700 0.000000 11 C 2.742708 2.115839 3.509451 2.577957 2.429374 12 C 3.061856 2.913089 3.954847 3.703147 3.002233 13 H 2.861831 2.451483 3.306134 2.589725 3.128179 14 H 3.473757 2.444462 4.263891 2.681321 2.426496 15 H 3.944434 3.627249 4.924773 4.433413 3.398179 16 H 3.394192 3.613743 4.102102 4.364910 3.910665 11 12 13 14 15 11 C 0.000000 12 C 1.415866 0.000000 13 H 1.099113 2.169461 0.000000 14 H 1.099492 2.169441 1.855245 0.000000 15 H 2.161251 1.102540 3.073876 2.456154 0.000000 16 H 2.161199 1.101866 2.456313 3.079974 1.851484 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060397 -1.424515 -0.506074 2 6 0 1.117815 -0.905383 0.276946 3 1 0 -0.223818 -2.477962 -0.364245 4 1 0 -0.066988 -1.055789 -1.537409 5 1 0 1.633363 -1.575369 0.982512 6 6 0 1.390301 0.438256 0.288215 7 6 0 0.637667 1.338172 -0.491850 8 1 0 2.118478 0.841767 1.009888 9 1 0 0.735973 2.416098 -0.307474 10 1 0 0.357572 1.066469 -1.520535 11 6 0 -1.305378 0.942225 0.246106 12 6 0 -1.538190 -0.454363 0.242009 13 1 0 -1.126278 1.444366 1.207265 14 1 0 -1.796485 1.560822 -0.518769 15 1 0 -2.253446 -0.852348 -0.496645 16 1 0 -1.554039 -0.974406 1.213304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4118415 3.8369900 2.4428978 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9287183599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000007 -0.000127 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.108254738773 A.U. after 9 cycles NFock= 8 Conv=0.61D-08 -V/T= 1.0051 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 0.028107854 -0.010454645 -0.013988602 2 6 0.000026318 -0.000043692 0.000031128 3 1 0.000017248 0.000018113 0.000016749 4 1 0.000047154 0.000005537 -0.000016990 5 1 -0.000010594 0.000004621 -0.000001623 6 6 0.000013257 0.000033560 0.000017137 7 6 0.028756100 0.012621541 -0.014556833 8 1 -0.000007112 -0.000008385 -0.000004991 9 1 0.000008582 -0.000028994 0.000015685 10 1 -0.000043760 0.000007805 0.000030871 11 6 -0.028761912 -0.012608214 0.014536960 12 6 -0.028105417 0.010429041 0.013911908 13 1 -0.000027876 0.000011647 0.000002725 14 1 0.000038478 -0.000001993 -0.000023466 15 1 -0.000051481 -0.000001149 0.000037537 16 1 -0.000006840 0.000015207 -0.000008194 ------------------------------------------------------------------- Cartesian Forces: Max 0.028761912 RMS 0.009771268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030401318 RMS 0.005538754 Search for a local minimum. Step number 16 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -1.68D-07 DEPred=-1.43D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.81D-03 DXMaxT set to 1.20D+00 ITU= 0 0 1 1 0 1 0 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00796 0.00933 0.01733 0.02173 0.02252 Eigenvalues --- 0.02511 0.03041 0.03412 0.04066 0.04185 Eigenvalues --- 0.04636 0.05658 0.06600 0.11957 0.13151 Eigenvalues --- 0.14120 0.14302 0.14420 0.15264 0.15416 Eigenvalues --- 0.15930 0.16019 0.16304 0.17431 0.20360 Eigenvalues --- 0.21500 0.33343 0.33728 0.34033 0.34752 Eigenvalues --- 0.34865 0.35137 0.35379 0.36179 0.37555 Eigenvalues --- 0.40055 0.50533 0.56086 0.61675 0.74342 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.40634787D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.31098 -0.14766 -0.20174 0.04027 -0.00186 Iteration 1 RMS(Cart)= 0.00067713 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000177 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67298 -0.00056 -0.00005 -0.00002 -0.00007 2.67291 R2 2.07925 0.00002 0.00000 0.00003 0.00003 2.07928 R3 2.08371 0.00063 0.00002 -0.00001 0.00001 2.08372 R4 3.80596 -0.02938 0.00000 0.00000 0.00000 3.80596 R5 2.08084 0.00000 0.00000 0.00002 0.00002 2.08086 R6 2.59088 -0.00106 0.00005 -0.00003 0.00002 2.59091 R7 4.59214 -0.00360 -0.00019 -0.00070 -0.00089 4.59125 R8 2.66231 -0.00047 -0.00007 -0.00002 -0.00009 2.66222 R9 2.08202 0.00000 0.00000 0.00002 0.00002 2.08204 R10 2.07490 0.00003 -0.00002 0.00005 0.00003 2.07493 R11 2.07910 0.00053 0.00002 -0.00002 0.00001 2.07911 R12 3.99836 -0.03040 0.00000 0.00000 0.00000 3.99836 R13 4.58541 -0.00379 0.00057 0.00074 0.00131 4.58672 R14 2.67560 0.00103 -0.00002 0.00000 -0.00002 2.67558 R15 2.07702 -0.00002 0.00002 0.00000 0.00002 2.07705 R16 2.07774 0.00070 -0.00003 0.00004 0.00001 2.07774 R17 2.08350 0.00089 -0.00001 0.00000 0.00000 2.08349 R18 2.08223 0.00000 -0.00002 0.00003 0.00001 2.08224 A1 2.06364 -0.00004 0.00017 -0.00007 0.00010 2.06374 A2 2.07306 0.00038 0.00004 0.00003 0.00008 2.07313 A3 1.99422 -0.00024 -0.00012 0.00002 -0.00011 1.99411 A4 2.07306 0.00076 0.00007 0.00003 0.00009 2.07315 A5 2.10924 -0.00155 0.00000 -0.00003 -0.00003 2.10922 A6 2.09206 0.00075 -0.00007 0.00000 -0.00007 2.09199 A7 1.29881 -0.00741 0.00013 0.00019 0.00032 1.29913 A8 2.11213 -0.00142 -0.00001 -0.00003 -0.00004 2.11209 A9 2.08939 0.00069 -0.00007 0.00000 -0.00007 2.08933 A10 2.07352 0.00071 0.00007 0.00002 0.00009 2.07362 A11 2.07863 -0.00009 0.00011 -0.00001 0.00010 2.07873 A12 2.08973 0.00023 0.00005 -0.00001 0.00004 2.08977 A13 2.00671 -0.00018 -0.00009 0.00002 -0.00007 2.00664 A14 1.35890 -0.00751 -0.00011 -0.00044 -0.00054 1.35835 A15 2.07141 0.00003 -0.00002 0.00000 -0.00002 2.07139 A16 2.07088 -0.00118 0.00003 0.00010 0.00012 2.07101 A17 2.00876 0.00056 -0.00008 0.00002 -0.00007 2.00869 A18 2.05405 -0.00112 -0.00009 0.00013 0.00004 2.05410 A19 2.05483 -0.00003 -0.00005 0.00010 0.00005 2.05488 A20 1.99420 0.00052 0.00006 -0.00003 0.00003 1.99423 A21 1.34494 -0.00621 -0.00029 -0.00014 -0.00042 1.34452 A22 1.30099 -0.00591 0.00006 0.00028 0.00034 1.30132 D1 0.02339 0.00008 -0.00010 0.00007 -0.00003 0.02336 D2 -2.97564 0.00033 -0.00005 0.00006 0.00001 -2.97563 D3 -2.52129 0.00000 -0.00021 0.00010 -0.00011 -2.52140 D4 0.76287 0.00025 -0.00016 0.00009 -0.00007 0.76279 D5 -2.25578 0.00046 0.00021 0.00000 0.00020 -2.25558 D6 1.46002 0.00033 0.00000 0.00005 0.00006 1.46007 D7 -0.01455 -0.00009 0.00006 -0.00004 0.00002 -0.01453 D8 2.98866 -0.00027 -0.00005 -0.00007 -0.00011 2.98855 D9 -3.01204 0.00017 0.00010 -0.00005 0.00004 -3.01200 D10 -0.00883 -0.00002 0.00000 -0.00008 -0.00008 -0.00892 D11 0.79147 -0.00045 -0.00024 -0.00037 -0.00061 0.79086 D12 2.92094 -0.00022 0.00018 0.00004 0.00023 2.92117 D13 -0.72737 -0.00037 0.00030 0.00006 0.00036 -0.72701 D14 -0.08350 -0.00004 0.00029 0.00007 0.00037 -0.08313 D15 2.55138 -0.00019 0.00042 0.00008 0.00050 2.55187 D16 2.17188 -0.00008 -0.00011 0.00013 0.00001 2.17190 D17 -1.45652 -0.00021 0.00006 0.00013 0.00019 -1.45634 D18 -0.78752 0.00038 -0.00036 -0.00055 -0.00092 -0.78843 D19 2.52432 -0.00084 0.00036 0.00098 0.00134 2.52566 D20 0.02603 -0.00004 0.00047 0.00066 0.00114 0.02717 D21 -0.06211 0.00010 0.00052 0.00076 0.00128 -0.06084 D22 -2.56040 0.00091 0.00063 0.00044 0.00108 -2.55933 D23 -1.63069 -0.00185 0.00007 0.00021 0.00028 -1.63041 D24 2.04677 -0.00080 0.00020 0.00000 0.00021 2.04698 D25 1.64084 0.00170 0.00013 0.00005 0.00018 1.64101 D26 -2.12239 0.00076 -0.00002 0.00040 0.00038 -2.12201 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002443 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-8.183720D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074490 -0.862935 1.399692 2 6 0 -0.098875 -1.596589 2.608743 3 1 0 0.086494 0.224202 1.453477 4 1 0 -0.727050 -1.183738 0.570777 5 1 0 0.021028 -1.055081 3.560010 6 6 0 -0.101031 -2.967603 2.599244 7 6 0 -0.096603 -3.685094 1.386865 8 1 0 0.025863 -3.520401 3.543810 9 1 0 0.111351 -4.763073 1.405021 10 1 0 -0.727184 -3.347707 0.550793 11 6 0 1.662728 -2.913622 0.500094 12 6 0 1.637796 -1.498909 0.551213 13 1 0 2.335195 -3.454321 1.180908 14 1 0 1.477113 -3.409836 -0.463341 15 1 0 1.490043 -0.954517 -0.396096 16 1 0 2.318495 -0.999269 1.259119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414442 0.000000 3 H 1.100307 2.164321 0.000000 4 H 1.102656 2.172177 1.850219 0.000000 5 H 2.170948 1.101143 2.465428 3.084102 0.000000 6 C 2.422655 1.371048 3.396405 2.772860 2.143760 7 C 2.822275 2.419678 3.914148 2.705595 3.413702 8 H 3.416056 2.142653 4.288965 3.855619 2.465377 9 H 3.904567 3.394078 4.987573 3.769685 4.289679 10 H 2.705685 2.774228 3.772989 2.164061 3.856338 11 C 2.834170 3.047002 3.638597 2.951022 3.938583 12 C 2.014027 2.694253 2.487916 2.385836 3.444384 13 H 3.545382 3.378547 4.320010 3.860720 4.095345 14 H 3.516400 3.899910 4.337539 3.298977 4.883892 15 H 2.383486 3.459187 2.603891 2.429586 4.221243 16 H 2.400984 2.832306 2.552740 3.127809 3.252010 6 7 8 9 10 6 C 0.000000 7 C 1.408786 0.000000 8 H 1.101768 2.166688 0.000000 9 H 2.166793 1.098005 2.475069 0.000000 10 H 2.175477 1.100217 3.091125 1.853674 0.000000 11 C 2.742297 2.115839 3.508806 2.578010 2.429543 12 C 3.061864 2.913049 3.954794 3.703214 3.001864 13 H 2.860729 2.451391 3.304647 2.590085 3.128351 14 H 3.473548 2.444506 4.263286 2.680920 2.427190 15 H 3.944122 3.626630 4.924475 4.432823 3.397065 16 H 3.394758 3.614232 4.102692 4.365661 3.910632 11 12 13 14 15 11 C 0.000000 12 C 1.415855 0.000000 13 H 1.099125 2.169451 0.000000 14 H 1.099494 2.169512 1.855219 0.000000 15 H 2.161266 1.102538 3.074125 2.456274 0.000000 16 H 2.161225 1.101872 2.456354 3.079874 1.851505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059619 -1.424584 -0.505967 2 6 0 1.117171 -0.905957 0.277140 3 1 0 -0.225345 -2.477834 -0.364061 4 1 0 -0.067455 -1.055974 -1.537388 5 1 0 1.632219 -1.576040 0.982994 6 6 0 1.390437 0.437537 0.288187 7 6 0 0.638456 1.337660 -0.492184 8 1 0 2.118649 0.840722 1.010021 9 1 0 0.737414 2.415618 -0.308259 10 1 0 0.358074 1.065773 -1.520747 11 6 0 -1.304557 0.942966 0.246526 12 6 0 -1.538566 -0.453408 0.241645 13 1 0 -1.124379 1.444295 1.207921 14 1 0 -1.795545 1.562605 -0.517586 15 1 0 -2.253679 -0.850484 -0.497634 16 1 0 -1.555307 -0.973960 1.212659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4118275 3.8372667 2.4431484 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9305122910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000008 0.000307 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.108254618737 A.U. after 10 cycles NFock= 9 Conv=0.25D-08 -V/T= 1.0051 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 0.028084946 -0.010419055 -0.014003041 2 6 0.000022814 -0.000034028 0.000053154 3 1 0.000014486 0.000010575 0.000026156 4 1 0.000046065 0.000001204 -0.000011200 5 1 -0.000010790 0.000008240 -0.000011947 6 6 0.000009196 0.000031976 0.000047361 7 6 0.028748491 0.012584327 -0.014560749 8 1 -0.000013330 -0.000011978 -0.000012743 9 1 0.000010717 -0.000018311 0.000021064 10 1 -0.000037675 0.000008474 0.000030333 11 6 -0.028738749 -0.012601956 0.014516317 12 6 -0.028090543 0.010409918 0.013906610 13 1 -0.000021974 0.000017232 -0.000005878 14 1 0.000025747 0.000006790 -0.000018788 15 1 -0.000038596 -0.000003943 0.000033163 16 1 -0.000010804 0.000010534 -0.000009810 ------------------------------------------------------------------- Cartesian Forces: Max 0.028748491 RMS 0.009764487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030373014 RMS 0.005532841 Search for a local minimum. Step number 17 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 DE= -1.20D-07 DEPred=-8.18D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 3.38D-03 DXMaxT set to 1.20D+00 ITU= 0 0 0 1 1 0 1 0 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00512 0.00936 0.01757 0.02178 0.02306 Eigenvalues --- 0.02508 0.02774 0.03372 0.04185 0.04270 Eigenvalues --- 0.04666 0.05665 0.06456 0.12096 0.13142 Eigenvalues --- 0.14037 0.14360 0.14607 0.15233 0.15554 Eigenvalues --- 0.15931 0.16261 0.16750 0.17462 0.20871 Eigenvalues --- 0.21096 0.33297 0.33725 0.34066 0.34757 Eigenvalues --- 0.34872 0.35119 0.35402 0.35567 0.36982 Eigenvalues --- 0.40140 0.51003 0.55649 0.62116 0.77034 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.39279272D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.14975 -1.10947 -0.18406 0.13093 0.01286 Iteration 1 RMS(Cart)= 0.00094737 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000177 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67291 -0.00054 -0.00007 0.00003 -0.00004 2.67287 R2 2.07928 0.00001 0.00004 -0.00001 0.00003 2.07931 R3 2.08372 0.00063 0.00002 -0.00004 -0.00002 2.08370 R4 3.80596 -0.02935 0.00000 0.00000 0.00000 3.80596 R5 2.08086 -0.00001 0.00002 -0.00002 0.00000 2.08086 R6 2.59091 -0.00104 0.00002 0.00004 0.00006 2.59096 R7 4.59125 -0.00361 -0.00099 -0.00092 -0.00191 4.58934 R8 2.66222 -0.00044 -0.00010 0.00003 -0.00006 2.66216 R9 2.08204 -0.00001 0.00001 -0.00002 0.00000 2.08204 R10 2.07493 0.00002 0.00005 -0.00001 0.00003 2.07496 R11 2.07911 0.00053 0.00001 0.00000 0.00000 2.07911 R12 3.99836 -0.03037 0.00000 0.00000 0.00000 3.99836 R13 4.58672 -0.00380 0.00144 0.00049 0.00193 4.58866 R14 2.67558 0.00102 -0.00004 -0.00003 -0.00008 2.67550 R15 2.07705 -0.00003 0.00000 0.00000 0.00000 2.07705 R16 2.07774 0.00070 0.00001 -0.00002 -0.00001 2.07773 R17 2.08349 0.00089 -0.00003 0.00000 -0.00003 2.08347 R18 2.08224 -0.00001 0.00000 0.00001 0.00001 2.08224 A1 2.06374 -0.00005 0.00006 -0.00012 -0.00006 2.06368 A2 2.07313 0.00037 0.00006 0.00008 0.00014 2.07327 A3 1.99411 -0.00023 -0.00010 0.00009 -0.00001 1.99411 A4 2.07315 0.00075 0.00009 -0.00008 0.00001 2.07317 A5 2.10922 -0.00155 -0.00002 0.00007 0.00005 2.10926 A6 2.09199 0.00076 -0.00006 0.00001 -0.00005 2.09194 A7 1.29913 -0.00740 0.00039 0.00032 0.00072 1.29986 A8 2.11209 -0.00142 -0.00004 0.00004 0.00000 2.11209 A9 2.08933 0.00069 -0.00005 0.00003 -0.00002 2.08930 A10 2.07362 0.00070 0.00009 -0.00007 0.00002 2.07364 A11 2.07873 -0.00009 0.00009 -0.00013 -0.00004 2.07869 A12 2.08977 0.00022 0.00003 -0.00009 -0.00006 2.08971 A13 2.00664 -0.00017 -0.00006 0.00006 0.00001 2.00665 A14 1.35835 -0.00749 -0.00062 -0.00010 -0.00071 1.35764 A15 2.07139 0.00003 -0.00003 -0.00003 -0.00006 2.07134 A16 2.07101 -0.00118 0.00009 -0.00002 0.00007 2.07108 A17 2.00869 0.00057 -0.00005 0.00000 -0.00004 2.00865 A18 2.05410 -0.00112 0.00007 -0.00002 0.00005 2.05414 A19 2.05488 -0.00003 0.00008 0.00002 0.00010 2.05498 A20 1.99423 0.00052 0.00003 -0.00006 -0.00004 1.99420 A21 1.34452 -0.00621 -0.00045 -0.00019 -0.00064 1.34387 A22 1.30132 -0.00591 0.00035 0.00022 0.00057 1.30189 D1 0.02336 0.00008 -0.00003 0.00019 0.00016 0.02352 D2 -2.97563 0.00033 -0.00009 0.00016 0.00008 -2.97555 D3 -2.52140 0.00001 -0.00003 0.00006 0.00003 -2.52137 D4 0.76279 0.00026 -0.00009 0.00004 -0.00005 0.76274 D5 -2.25558 0.00046 0.00022 0.00008 0.00030 -2.25528 D6 1.46007 0.00034 0.00016 0.00003 0.00019 1.46027 D7 -0.01453 -0.00009 -0.00002 0.00017 0.00014 -0.01439 D8 2.98855 -0.00027 -0.00009 0.00018 0.00009 2.98864 D9 -3.01200 0.00017 -0.00010 0.00015 0.00005 -3.01194 D10 -0.00892 -0.00001 -0.00016 0.00017 0.00000 -0.00891 D11 0.79086 -0.00044 -0.00069 -0.00030 -0.00098 0.78987 D12 2.92117 -0.00022 0.00027 0.00005 0.00033 2.92149 D13 -0.72701 -0.00038 0.00040 -0.00028 0.00012 -0.72689 D14 -0.08313 -0.00004 0.00035 0.00003 0.00038 -0.08275 D15 2.55187 -0.00019 0.00048 -0.00030 0.00018 2.55205 D16 2.17190 -0.00008 -0.00001 0.00016 0.00015 2.17205 D17 -1.45634 -0.00021 0.00015 -0.00021 -0.00006 -1.45640 D18 -0.78843 0.00039 -0.00103 -0.00011 -0.00114 -0.78958 D19 2.52566 -0.00085 0.00145 0.00039 0.00184 2.52750 D20 0.02717 -0.00004 0.00117 0.00051 0.00168 0.02885 D21 -0.06084 0.00010 0.00145 0.00047 0.00192 -0.05892 D22 -2.55933 0.00091 0.00116 0.00060 0.00176 -2.55757 D23 -1.63041 -0.00184 0.00026 0.00002 0.00028 -1.63013 D24 2.04698 -0.00079 0.00025 0.00011 0.00036 2.04734 D25 1.64101 0.00171 0.00015 0.00023 0.00038 1.64140 D26 -2.12201 0.00076 0.00044 0.00014 0.00058 -2.12142 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003042 0.001800 NO RMS Displacement 0.000947 0.001200 YES Predicted change in Energy=-9.655418D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074315 -0.862819 1.400013 2 6 0 -0.098667 -1.596797 2.608845 3 1 0 0.086970 0.224275 1.454139 4 1 0 -0.726964 -1.183172 0.571008 5 1 0 0.021402 -1.055580 3.560256 6 6 0 -0.101093 -2.967837 2.599028 7 6 0 -0.096811 -3.685030 1.386511 8 1 0 0.025745 -3.520855 3.543472 9 1 0 0.110631 -4.763130 1.404492 10 1 0 -0.727265 -3.347203 0.550520 11 6 0 1.662989 -2.913615 0.500621 12 6 0 1.637504 -1.498916 0.550684 13 1 0 2.334996 -3.453525 1.182518 14 1 0 1.478581 -3.410659 -0.462612 15 1 0 1.488717 -0.955269 -0.396874 16 1 0 2.318452 -0.998359 1.257706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414422 0.000000 3 H 1.100326 2.164280 0.000000 4 H 1.102645 2.172238 1.850220 0.000000 5 H 2.170938 1.101143 2.465372 3.084143 0.000000 6 C 2.422696 1.371078 3.396427 2.773014 2.143756 7 C 2.822333 2.419674 3.914207 2.705814 3.413671 8 H 3.416078 2.142664 4.288947 3.855758 2.465336 9 H 3.904695 3.394103 4.987708 3.769928 4.289662 10 H 2.705576 2.774123 3.772924 2.164127 3.856235 11 C 2.834236 3.046645 3.638596 2.951484 3.938079 12 C 2.014027 2.694419 2.487926 2.385543 3.444685 13 H 3.544550 3.377064 4.318982 3.860575 4.093470 14 H 3.517434 3.900212 4.338578 3.300681 4.883977 15 H 2.383362 3.459145 2.604316 2.428575 4.221605 16 H 2.400824 2.833049 2.552045 3.127342 3.252914 6 7 8 9 10 6 C 0.000000 7 C 1.408753 0.000000 8 H 1.101767 2.166670 0.000000 9 H 2.166753 1.098023 2.475012 0.000000 10 H 2.175407 1.100218 3.091107 1.853696 0.000000 11 C 2.741941 2.115839 3.508312 2.578275 2.429774 12 C 3.062052 2.912996 3.955096 3.703434 3.001383 13 H 2.859533 2.451305 3.303223 2.590780 3.128605 14 H 3.473486 2.444666 4.262814 2.680772 2.428213 15 H 3.943774 3.625735 4.924312 4.432138 3.395509 16 H 3.395907 3.615008 4.104171 4.366866 3.910700 11 12 13 14 15 11 C 0.000000 12 C 1.415813 0.000000 13 H 1.099127 2.169378 0.000000 14 H 1.099490 2.169513 1.855191 0.000000 15 H 2.161247 1.102523 3.074402 2.456292 0.000000 16 H 2.161253 1.101875 2.456372 3.079622 1.851473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058576 -1.424788 -0.505677 2 6 0 1.116429 -0.906694 0.277339 3 1 0 -0.227175 -2.477788 -0.363361 4 1 0 -0.068297 -1.056473 -1.537216 5 1 0 1.630992 -1.576939 0.983393 6 6 0 1.390732 0.436622 0.288026 7 6 0 0.639414 1.337098 -0.492518 8 1 0 2.119258 0.839418 1.009758 9 1 0 0.739472 2.415051 -0.309051 10 1 0 0.358703 1.065049 -1.520949 11 6 0 -1.303560 0.943923 0.247104 12 6 0 -1.539124 -0.452143 0.241061 13 1 0 -1.122044 1.444062 1.208869 14 1 0 -1.794501 1.564918 -0.515929 15 1 0 -2.253923 -0.847968 -0.499170 16 1 0 -1.557289 -0.973440 1.211652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4117604 3.8374071 2.4432002 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9310357414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\dalder_ts_guess_freezeam1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000001 0.000394 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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. SCF Done: E(RAM1) = 0.108254485377 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0051 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 0.028068844 -0.010405006 -0.014001783 2 6 0.000013489 -0.000056462 0.000053493 3 1 0.000011194 0.000001689 0.000022465 4 1 0.000028459 -0.000003684 -0.000004729 5 1 -0.000008135 0.000010478 -0.000012651 6 6 0.000009424 0.000068269 0.000066807 7 6 0.028727035 0.012562999 -0.014550669 8 1 -0.000013102 -0.000011624 -0.000011543 9 1 0.000021959 -0.000003727 0.000011305 10 1 -0.000023949 0.000007135 0.000019858 11 6 -0.028721006 -0.012625599 0.014499934 12 6 -0.028070068 0.010435995 0.013921088 13 1 -0.000009542 0.000014099 -0.000011244 14 1 0.000002112 0.000005271 -0.000013911 15 1 -0.000022903 -0.000003198 0.000015630 16 1 -0.000013810 0.000003364 -0.000004050 ------------------------------------------------------------------- Cartesian Forces: Max 0.028727035 RMS 0.009759796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030362204 RMS 0.005529415 Search for a local minimum. Step number 18 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.33D-07 DEPred=-9.66D-08 R= 1.38D+00 Trust test= 1.38D+00 RLast= 5.07D-03 DXMaxT set to 1.20D+00 ITU= 0 0 0 0 1 1 0 1 0 1 1 -1 1 1 1 0 1 0 Eigenvalues --- 0.00439 0.00934 0.01761 0.02196 0.02354 Eigenvalues --- 0.02426 0.02716 0.03392 0.04141 0.04199 Eigenvalues --- 0.04643 0.05736 0.06245 0.12077 0.12809 Eigenvalues --- 0.13239 0.14386 0.14595 0.15195 0.15555 Eigenvalues --- 0.15891 0.16284 0.16792 0.17083 0.19653 Eigenvalues --- 0.20967 0.33263 0.33793 0.34056 0.34805 Eigenvalues --- 0.34897 0.35070 0.35417 0.35459 0.36550 Eigenvalues --- 0.40351 0.52367 0.55924 0.60964 0.74821 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.38391601D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50301 -0.29446 -0.49927 0.15253 0.13819 Iteration 1 RMS(Cart)= 0.00052773 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000179 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67287 -0.00055 0.00003 0.00006 0.00010 2.67297 R2 2.07931 0.00000 0.00004 -0.00001 0.00003 2.07934 R3 2.08370 0.00063 -0.00002 -0.00002 -0.00004 2.08365 R4 3.80596 -0.02932 0.00000 0.00000 0.00000 3.80596 R5 2.08086 -0.00001 0.00000 0.00000 -0.00001 2.08085 R6 2.59096 -0.00107 -0.00002 -0.00004 -0.00006 2.59090 R7 4.58934 -0.00359 -0.00090 -0.00033 -0.00123 4.58811 R8 2.66216 -0.00042 0.00001 0.00011 0.00011 2.66227 R9 2.08204 -0.00001 0.00000 0.00000 -0.00001 2.08203 R10 2.07496 0.00001 0.00005 -0.00003 0.00003 2.07499 R11 2.07911 0.00053 -0.00002 -0.00001 -0.00002 2.07909 R12 3.99836 -0.03036 0.00000 0.00000 0.00000 3.99836 R13 4.58866 -0.00381 0.00077 0.00064 0.00141 4.59007 R14 2.67550 0.00105 -0.00004 0.00004 0.00000 2.67550 R15 2.07705 -0.00002 -0.00003 0.00000 -0.00003 2.07702 R16 2.07773 0.00070 0.00003 -0.00001 0.00002 2.07775 R17 2.08347 0.00090 -0.00003 0.00001 -0.00002 2.08345 R18 2.08224 -0.00001 0.00001 -0.00001 -0.00001 2.08223 A1 2.06368 -0.00005 -0.00014 -0.00006 -0.00021 2.06347 A2 2.07327 0.00036 0.00009 -0.00002 0.00006 2.07333 A3 1.99411 -0.00023 0.00010 0.00007 0.00016 1.99427 A4 2.07317 0.00075 -0.00004 -0.00005 -0.00010 2.07307 A5 2.10926 -0.00155 0.00004 0.00000 0.00004 2.10930 A6 2.09194 0.00076 0.00002 0.00006 0.00008 2.09201 A7 1.29986 -0.00740 0.00030 0.00015 0.00046 1.30032 A8 2.11209 -0.00142 0.00001 -0.00003 -0.00002 2.11207 A9 2.08930 0.00069 0.00005 0.00005 0.00010 2.08940 A10 2.07364 0.00070 -0.00005 -0.00002 -0.00007 2.07357 A11 2.07869 -0.00009 -0.00010 0.00003 -0.00007 2.07862 A12 2.08971 0.00022 -0.00006 -0.00002 -0.00008 2.08963 A13 2.00665 -0.00018 0.00008 0.00011 0.00019 2.00684 A14 1.35764 -0.00748 -0.00036 -0.00022 -0.00057 1.35707 A15 2.07134 0.00003 -0.00001 -0.00003 -0.00004 2.07129 A16 2.07108 -0.00118 -0.00002 -0.00003 -0.00005 2.07102 A17 2.00865 0.00056 0.00006 -0.00004 0.00003 2.00867 A18 2.05414 -0.00114 0.00010 -0.00004 0.00007 2.05421 A19 2.05498 -0.00003 0.00012 -0.00002 0.00011 2.05509 A20 1.99420 0.00053 -0.00005 -0.00001 -0.00007 1.99413 A21 1.34387 -0.00620 -0.00016 -0.00013 -0.00028 1.34360 A22 1.30189 -0.00591 0.00029 0.00005 0.00034 1.30223 D1 0.02352 0.00007 0.00025 0.00010 0.00036 0.02387 D2 -2.97555 0.00033 0.00009 0.00009 0.00018 -2.97537 D3 -2.52137 0.00001 0.00015 0.00012 0.00027 -2.52110 D4 0.76274 0.00026 -0.00001 0.00011 0.00010 0.76284 D5 -2.25528 0.00045 0.00009 0.00001 0.00010 -2.25518 D6 1.46027 0.00033 0.00007 0.00007 0.00014 1.46041 D7 -0.01439 -0.00009 0.00007 -0.00014 -0.00007 -0.01445 D8 2.98864 -0.00027 0.00014 -0.00010 0.00004 2.98868 D9 -3.01194 0.00017 -0.00008 -0.00014 -0.00023 -3.01217 D10 -0.00891 -0.00001 -0.00001 -0.00011 -0.00012 -0.00903 D11 0.78987 -0.00043 -0.00041 -0.00014 -0.00056 0.78932 D12 2.92149 -0.00023 0.00006 -0.00038 -0.00032 2.92118 D13 -0.72689 -0.00037 -0.00010 -0.00008 -0.00017 -0.72706 D14 -0.08275 -0.00004 -0.00002 -0.00042 -0.00044 -0.08319 D15 2.55205 -0.00019 -0.00018 -0.00012 -0.00029 2.55176 D16 2.17205 -0.00007 0.00008 0.00012 0.00021 2.17225 D17 -1.45640 -0.00019 -0.00012 0.00039 0.00028 -1.45612 D18 -0.78958 0.00041 -0.00042 -0.00007 -0.00048 -0.79006 D19 2.52750 -0.00086 0.00086 0.00004 0.00090 2.52840 D20 0.02885 -0.00004 0.00060 0.00014 0.00075 0.02960 D21 -0.05892 0.00009 0.00078 0.00025 0.00102 -0.05790 D22 -2.55757 0.00090 0.00052 0.00035 0.00087 -2.55670 D23 -1.63013 -0.00182 0.00007 0.00006 0.00013 -1.63000 D24 2.04734 -0.00078 0.00001 0.00026 0.00027 2.04761 D25 1.64140 0.00171 0.00009 0.00012 0.00021 1.64161 D26 -2.12142 0.00075 0.00040 0.00002 0.00042 -2.12100 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001630 0.001800 YES RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-4.647777D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4144 -DE/DX = -0.0005 ! ! R2 R(1,3) 1.1003 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1026 -DE/DX = 0.0006 ! ! R4 R(1,12) 2.014 -DE/DX = -0.0293 ! ! R5 R(2,5) 1.1011 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3711 -DE/DX = -0.0011 ! ! R7 R(4,15) 2.4286 -DE/DX = -0.0036 ! ! R8 R(6,7) 1.4088 -DE/DX = -0.0004 ! ! R9 R(6,8) 1.1018 -DE/DX = 0.0 ! ! R10 R(7,9) 1.098 -DE/DX = 0.0 ! ! R11 R(7,10) 1.1002 -DE/DX = 0.0005 ! ! R12 R(7,11) 2.1158 -DE/DX = -0.0304 ! ! R13 R(10,14) 2.4282 -DE/DX = -0.0038 ! ! R14 R(11,12) 1.4158 -DE/DX = 0.001 ! ! R15 R(11,13) 1.0991 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0995 -DE/DX = 0.0007 ! ! R17 R(12,15) 1.1025 -DE/DX = 0.0009 ! ! R18 R(12,16) 1.1019 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2401 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.7898 -DE/DX = 0.0004 ! ! A3 A(3,1,4) 114.2539 -DE/DX = -0.0002 ! ! A4 A(1,2,5) 118.7836 -DE/DX = 0.0007 ! ! A5 A(1,2,6) 120.8519 -DE/DX = -0.0016 ! ! A6 A(5,2,6) 119.8592 -DE/DX = 0.0008 ! ! A7 A(1,4,15) 74.4763 -DE/DX = -0.0074 ! ! A8 A(2,6,7) 121.0136 -DE/DX = -0.0014 ! ! A9 A(2,6,8) 119.7082 -DE/DX = 0.0007 ! ! A10 A(7,6,8) 118.8106 -DE/DX = 0.0007 ! ! A11 A(6,7,9) 119.1003 -DE/DX = -0.0001 ! ! A12 A(6,7,10) 119.7314 -DE/DX = 0.0002 ! ! A13 A(9,7,10) 114.9726 -DE/DX = -0.0002 ! ! A14 A(7,10,14) 77.7871 -DE/DX = -0.0075 ! ! A15 A(12,11,13) 118.6788 -DE/DX = 0.0 ! ! A16 A(12,11,14) 118.6639 -DE/DX = -0.0012 ! ! A17 A(13,11,14) 115.0871 -DE/DX = 0.0006 ! ! A18 A(11,12,15) 117.6938 -DE/DX = -0.0011 ! ! A19 A(11,12,16) 117.7416 -DE/DX = 0.0 ! ! A20 A(15,12,16) 114.2591 -DE/DX = 0.0005 ! ! A21 A(10,14,11) 76.9984 -DE/DX = -0.0062 ! ! A22 A(4,15,12) 74.593 -DE/DX = -0.0059 ! ! D1 D(3,1,2,5) 1.3476 -DE/DX = 0.0001 ! ! D2 D(3,1,2,6) -170.4867 -DE/DX = 0.0003 ! ! D3 D(4,1,2,5) -144.4637 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 43.702 -DE/DX = 0.0003 ! ! D5 D(2,1,4,15) -129.2183 -DE/DX = 0.0004 ! ! D6 D(3,1,4,15) 83.6671 -DE/DX = 0.0003 ! ! D7 D(1,2,6,7) -0.8244 -DE/DX = -0.0001 ! ! D8 D(1,2,6,8) 171.2364 -DE/DX = -0.0003 ! ! D9 D(5,2,6,7) -172.5715 -DE/DX = 0.0002 ! ! D10 D(5,2,6,8) -0.5107 -DE/DX = 0.0 ! ! D11 D(1,4,15,12) 45.2564 -DE/DX = -0.0004 ! ! D12 D(2,6,7,9) 167.3893 -DE/DX = -0.0002 ! ! D13 D(2,6,7,10) -41.6477 -DE/DX = -0.0004 ! ! D14 D(8,6,7,9) -4.7413 -DE/DX = 0.0 ! ! D15 D(8,6,7,10) 146.2217 -DE/DX = -0.0002 ! ! D16 D(6,7,10,14) 124.4491 -DE/DX = -0.0001 ! ! D17 D(9,7,10,14) -83.4453 -DE/DX = -0.0002 ! ! D18 D(7,10,14,11) -45.2393 -DE/DX = 0.0004 ! ! D19 D(13,11,12,15) 144.8151 -DE/DX = -0.0009 ! ! D20 D(13,11,12,16) 1.6531 -DE/DX = 0.0 ! ! D21 D(14,11,12,15) -3.3758 -DE/DX = 0.0001 ! ! D22 D(14,11,12,16) -146.5378 -DE/DX = 0.0009 ! ! D23 D(12,11,14,10) -93.3996 -DE/DX = -0.0018 ! ! D24 D(13,11,14,10) 117.3039 -DE/DX = -0.0008 ! ! D25 D(11,12,15,4) 94.0451 -DE/DX = 0.0017 ! ! D26 D(16,12,15,4) -121.5487 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074315 -0.862819 1.400013 2 6 0 -0.098667 -1.596797 2.608845 3 1 0 0.086970 0.224275 1.454139 4 1 0 -0.726964 -1.183172 0.571008 5 1 0 0.021402 -1.055580 3.560256 6 6 0 -0.101093 -2.967837 2.599028 7 6 0 -0.096811 -3.685030 1.386511 8 1 0 0.025745 -3.520855 3.543472 9 1 0 0.110631 -4.763130 1.404492 10 1 0 -0.727265 -3.347203 0.550520 11 6 0 1.662989 -2.913615 0.500621 12 6 0 1.637504 -1.498916 0.550684 13 1 0 2.334996 -3.453525 1.182518 14 1 0 1.478581 -3.410659 -0.462612 15 1 0 1.488717 -0.955269 -0.396874 16 1 0 2.318452 -0.998359 1.257706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414422 0.000000 3 H 1.100326 2.164280 0.000000 4 H 1.102645 2.172238 1.850220 0.000000 5 H 2.170938 1.101143 2.465372 3.084143 0.000000 6 C 2.422696 1.371078 3.396427 2.773014 2.143756 7 C 2.822333 2.419674 3.914207 2.705814 3.413671 8 H 3.416078 2.142664 4.288947 3.855758 2.465336 9 H 3.904695 3.394103 4.987708 3.769928 4.289662 10 H 2.705576 2.774123 3.772924 2.164127 3.856235 11 C 2.834236 3.046645 3.638596 2.951484 3.938079 12 C 2.014027 2.694419 2.487926 2.385543 3.444685 13 H 3.544550 3.377064 4.318982 3.860575 4.093470 14 H 3.517434 3.900212 4.338578 3.300681 4.883977 15 H 2.383362 3.459145 2.604316 2.428575 4.221605 16 H 2.400824 2.833049 2.552045 3.127342 3.252914 6 7 8 9 10 6 C 0.000000 7 C 1.408753 0.000000 8 H 1.101767 2.166670 0.000000 9 H 2.166753 1.098023 2.475012 0.000000 10 H 2.175407 1.100218 3.091107 1.853696 0.000000 11 C 2.741941 2.115839 3.508312 2.578275 2.429774 12 C 3.062052 2.912996 3.955096 3.703434 3.001383 13 H 2.859533 2.451305 3.303223 2.590780 3.128605 14 H 3.473486 2.444666 4.262814 2.680772 2.428213 15 H 3.943774 3.625735 4.924312 4.432138 3.395509 16 H 3.395907 3.615008 4.104171 4.366866 3.910700 11 12 13 14 15 11 C 0.000000 12 C 1.415813 0.000000 13 H 1.099127 2.169378 0.000000 14 H 1.099490 2.169513 1.855191 0.000000 15 H 2.161247 1.102523 3.074402 2.456292 0.000000 16 H 2.161253 1.101875 2.456372 3.079622 1.851473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058576 -1.424788 -0.505677 2 6 0 1.116429 -0.906694 0.277339 3 1 0 -0.227175 -2.477788 -0.363361 4 1 0 -0.068297 -1.056473 -1.537216 5 1 0 1.630992 -1.576939 0.983393 6 6 0 1.390732 0.436622 0.288026 7 6 0 0.639414 1.337098 -0.492518 8 1 0 2.119258 0.839418 1.009758 9 1 0 0.739472 2.415051 -0.309051 10 1 0 0.358703 1.065049 -1.520949 11 6 0 -1.303560 0.943923 0.247104 12 6 0 -1.539124 -0.452143 0.241061 13 1 0 -1.122044 1.444062 1.208869 14 1 0 -1.794501 1.564918 -0.515929 15 1 0 -2.253923 -0.847968 -0.499170 16 1 0 -1.557289 -0.973440 1.211652 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4117604 3.8374071 2.4432002 ********************************************************************** 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 -- -1.35875 -1.16366 -1.09385 -0.89543 -0.81096 Alpha occ. eigenvalues -- -0.68176 -0.61489 -0.58136 -0.52487 -0.50670 Alpha occ. eigenvalues -- -0.49236 -0.47485 -0.45603 -0.43688 -0.42497 Alpha occ. eigenvalues -- -0.33395 -0.32032 Alpha virt. eigenvalues -- 0.02569 0.03730 0.10970 0.15481 0.15640 Alpha virt. eigenvalues -- 0.16392 0.16618 0.17052 0.17129 0.18581 Alpha virt. eigenvalues -- 0.18693 0.19038 0.19948 0.20183 0.20294 Alpha virt. eigenvalues -- 0.21872 0.22302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.157248 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169440 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.903210 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.895923 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878428 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158657 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.171611 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.879078 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900213 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892970 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.202825 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.191112 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.896840 0.000000 0.000000 0.000000 14 H 0.000000 0.900485 0.000000 0.000000 15 H 0.000000 0.000000 0.902185 0.000000 16 H 0.000000 0.000000 0.000000 0.899774 Mulliken charges: 1 1 C -0.157248 2 C -0.169440 3 H 0.096790 4 H 0.104077 5 H 0.121572 6 C -0.158657 7 C -0.171611 8 H 0.120922 9 H 0.099787 10 H 0.107030 11 C -0.202825 12 C -0.191112 13 H 0.103160 14 H 0.099515 15 H 0.097815 16 H 0.100226 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043619 2 C -0.047868 6 C -0.037736 7 C 0.035206 11 C -0.000150 12 C 0.006929 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5379 Y= 0.0784 Z= -0.0832 Tot= 0.5499 N-N= 1.419310357414D+02 E-N=-2.399205716461D+02 KE=-2.138183199677D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RAM1|ZDO|C6H10|LKB10|24-Oct-2013|0 ||# opt=modredundant am1 geom=connectivity||Title Card Required||0,1|C ,-0.0743147832,-0.8628192589,1.4000128883|C,-0.0986667168,-1.596796511 5,2.6088447107|H,0.0869700531,0.2242750497,1.4541386519|H,-0.726963697 2,-1.1831724538,0.5710083852|H,0.0214023369,-1.0555804869,3.5602564162 |C,-0.1010933592,-2.9678369313,2.5990284067|C,-0.0968109808,-3.6850299 249,1.3865105129|H,0.0257450398,-3.5208552236,3.5434723271|H,0.1106309 777,-4.7631296647,1.4044923867|H,-0.727265298,-3.3472026425,0.55051991 18|C,1.6629887999,-2.9136147744,0.5006214341|C,1.6375041883,-1.4989162 397,0.550684031|H,2.3349962091,-3.4535245673,1.1825177936|H,1.47858117 75,-3.4106594834,-0.4626115437|H,1.4887165497,-0.9552685487,-0.3968737 078|H,2.3184518933,-0.9983593681,1.2577064853||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.1082545|RMSD=2.876e-009|RMSF=9.760e-003|Dipole=0.1151 596,0.0134728,-0.1826772|PG=C01 [X(C6H10)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 13:42:52 2013.