Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5972. 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 03-Dec-2013 ****************************************** %chk=H:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 -1.38719 -0.67481 -0.26865 C -0.7923 0.583 -0.22768 C 0.62644 0.71548 0.03787 C 1.51858 -0.25028 0.10503 C -0.54681 -1.55297 1.31962 C 0.87882 -1.17362 1.75976 H 1.05602 -1.28173 2.80943 H -1.08709 -1.68884 2.23315 H -2.39377 -0.54503 0.07025 H -1.37739 1.47012 -0.35254 H 1.0165 1.70797 0.12573 H 2.01295 -0.37424 -0.83579 H 2.25492 0.06863 0.81285 H -1.42649 -0.92799 -1.30752 H 1.56144 -1.80364 1.22872 H -0.52415 -2.47219 0.77243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.0 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4494 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3165 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,6) 2.0 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5395 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.07 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.07 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 101.1751 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 106.4457 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 104.9559 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 101.3627 calculate D2E/DX2 analytically ! ! A5 A(5,1,14) 133.0453 calculate D2E/DX2 analytically ! ! A6 A(9,1,14) 107.5571 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.417 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 120.7996 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 118.7398 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 127.2729 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 117.1707 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 115.4182 calculate D2E/DX2 analytically ! ! A13 A(3,4,6) 99.4457 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 110.6852 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 106.3471 calculate D2E/DX2 analytically ! ! A16 A(6,4,12) 145.2639 calculate D2E/DX2 analytically ! ! A17 A(6,4,13) 79.0713 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 107.3511 calculate D2E/DX2 analytically ! ! A19 A(1,5,6) 120.528 calculate D2E/DX2 analytically ! ! A20 A(1,5,8) 121.4387 calculate D2E/DX2 analytically ! ! A21 A(1,5,16) 88.8533 calculate D2E/DX2 analytically ! ! A22 A(6,5,8) 104.7614 calculate D2E/DX2 analytically ! ! A23 A(6,5,16) 109.7726 calculate D2E/DX2 analytically ! ! A24 A(8,5,16) 109.7681 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 99.9879 calculate D2E/DX2 analytically ! ! A26 A(4,6,7) 143.6409 calculate D2E/DX2 analytically ! ! A27 A(4,6,15) 69.9488 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 114.1378 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 107.686 calculate D2E/DX2 analytically ! ! A30 A(7,6,15) 108.7673 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 43.3922 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -134.176 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 148.9201 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -28.6481 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -97.2261 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,10) 85.2057 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -30.8783 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,8) 104.1288 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,16) -143.274 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,6) -140.393 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,8) -5.3858 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,16) 107.2113 calculate D2E/DX2 analytically ! ! D13 D(14,1,5,6) 92.1105 calculate D2E/DX2 analytically ! ! D14 D(14,1,5,8) -132.8824 calculate D2E/DX2 analytically ! ! D15 D(14,1,5,16) -20.2853 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 8.6778 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -175.8174 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,4) -173.7044 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,11) 1.8003 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -67.2851 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,12) 95.1358 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,13) -148.5718 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,6) 117.1425 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,12) -80.4366 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,13) 35.8559 calculate D2E/DX2 analytically ! ! D26 D(3,4,6,5) 59.7214 calculate D2E/DX2 analytically ! ! D27 D(3,4,6,7) -100.2667 calculate D2E/DX2 analytically ! ! D28 D(3,4,6,15) 165.035 calculate D2E/DX2 analytically ! ! D29 D(12,4,6,5) -90.5507 calculate D2E/DX2 analytically ! ! D30 D(12,4,6,7) 109.4612 calculate D2E/DX2 analytically ! ! D31 D(12,4,6,15) 14.763 calculate D2E/DX2 analytically ! ! D32 D(13,4,6,5) 164.7008 calculate D2E/DX2 analytically ! ! D33 D(13,4,6,7) 4.7126 calculate D2E/DX2 analytically ! ! D34 D(13,4,6,15) -89.9856 calculate D2E/DX2 analytically ! ! D35 D(1,5,6,4) -16.4886 calculate D2E/DX2 analytically ! ! D36 D(1,5,6,7) 150.6661 calculate D2E/DX2 analytically ! ! D37 D(1,5,6,15) -88.4746 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,4) -157.8933 calculate D2E/DX2 analytically ! ! D39 D(8,5,6,7) 9.2615 calculate D2E/DX2 analytically ! ! D40 D(8,5,6,15) 130.1207 calculate D2E/DX2 analytically ! ! D41 D(16,5,6,4) 84.3065 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,7) -108.5388 calculate D2E/DX2 analytically ! ! D43 D(16,5,6,15) 12.3205 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387188 -0.674814 -0.268648 2 6 0 -0.792301 0.583002 -0.227681 3 6 0 0.626440 0.715483 0.037865 4 6 0 1.518583 -0.250279 0.105026 5 6 0 -0.546806 -1.552973 1.319621 6 6 0 0.878820 -1.173622 1.759759 7 1 0 1.056023 -1.281727 2.809432 8 1 0 -1.087093 -1.688844 2.233147 9 1 0 -2.393768 -0.545029 0.070252 10 1 0 -1.377395 1.470118 -0.352543 11 1 0 1.016499 1.707972 0.125728 12 1 0 2.012950 -0.374238 -0.835790 13 1 0 2.254919 0.068626 0.812846 14 1 0 -1.426494 -0.927989 -1.307521 15 1 0 1.561444 -1.803641 1.228722 16 1 0 -0.524149 -2.472193 0.772428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392002 0.000000 3 C 2.466085 1.449445 0.000000 4 C 2.960298 2.478959 1.316482 0.000000 5 C 2.000000 2.648924 2.857498 2.727285 0.000000 6 C 3.081888 3.135011 2.568527 2.000000 1.539493 7 H 3.976455 4.014670 3.443105 2.931153 2.205033 8 H 2.716116 3.362121 3.679163 3.658950 1.070000 9 H 1.070000 1.981392 3.272857 3.923592 2.447067 10 H 2.146595 1.070000 2.176521 3.399385 3.553180 11 H 3.407479 2.159216 1.070000 2.021697 3.808288 12 H 3.460193 3.025813 1.968039 1.070000 3.547896 13 H 3.871340 3.260802 1.915976 1.070000 3.276593 14 H 1.070000 1.962485 2.953913 3.335875 2.840128 15 H 3.494395 3.654762 2.939108 1.917671 2.125045 16 H 2.249276 3.225886 3.467667 3.091130 1.070000 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 2.086711 2.256279 0.000000 9 H 3.736227 4.466194 2.773775 0.000000 10 H 4.067147 4.846881 4.092567 2.296212 0.000000 11 H 3.315508 4.017726 4.517152 4.087666 2.452763 12 H 2.943151 3.876453 4.555966 4.502138 3.889681 13 H 2.081699 2.692054 4.034228 4.747453 4.063990 14 H 3.844869 4.820511 3.637365 1.726422 2.581727 15 H 1.070000 1.739680 2.834924 4.309275 4.674897 16 H 2.151612 2.839637 1.750498 2.775335 4.187530 11 12 13 14 15 11 H 0.000000 12 H 2.500606 0.000000 13 H 2.166395 1.724146 0.000000 14 H 3.869200 3.515530 4.363714 0.000000 15 H 3.720884 2.551325 2.039422 4.015852 0.000000 16 H 4.501732 3.663967 3.765715 2.743170 2.237155 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 1.340401 -0.886742 0.363060 2 6 0 1.432518 0.318113 -0.327961 3 6 0 0.347946 1.278301 -0.276625 4 6 0 -0.717154 1.237441 0.496045 5 6 0 -0.539721 -1.428461 -0.051285 6 6 0 -1.627118 -0.363771 -0.283754 7 1 0 -2.408330 -0.673565 -0.946050 8 1 0 -0.754853 -2.197817 -0.763120 9 1 0 1.896267 -1.604227 -0.203622 10 1 0 2.284963 0.536877 -0.936550 11 1 0 0.443317 2.155929 -0.881252 12 1 0 -0.563517 1.816758 1.382434 13 1 0 -1.507507 1.701944 -0.055751 14 1 0 1.867546 -0.720611 1.279258 15 1 0 -2.056306 -0.124541 0.666755 16 1 0 -0.622802 -1.820038 0.941018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4526813 3.8503323 2.3721298 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 142.0232376597 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) = 0.301544530404 A.U. after 15 cycles NFock= 14 Conv=0.19D-08 -V/T= 1.0141 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=7.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.60D-03 Max=2.46D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.63D-04 Max=6.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.12D-04 Max=1.03D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.78D-05 Max=1.20D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.54D-06 Max=1.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.15D-07 Max=2.92D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.67D-08 Max=6.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.28D-08 Max=1.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.02D-09 Max=1.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37045 -1.16453 -1.14155 -0.87987 -0.82916 Alpha occ. eigenvalues -- -0.66923 -0.60732 -0.56364 -0.55272 -0.49948 Alpha occ. eigenvalues -- -0.49315 -0.47411 -0.46904 -0.43696 -0.37492 Alpha occ. eigenvalues -- -0.32609 -0.30594 Alpha virt. eigenvalues -- 0.01012 0.03540 0.06593 0.15906 0.16700 Alpha virt. eigenvalues -- 0.16908 0.17810 0.18155 0.18256 0.18369 Alpha virt. eigenvalues -- 0.18897 0.19017 0.19333 0.19919 0.20776 Alpha virt. eigenvalues -- 0.21709 0.22598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134986 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.184683 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.177330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148015 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.135450 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.213436 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857449 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.910525 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.931665 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.882550 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.894307 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851113 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.936377 0.000000 0.000000 0.000000 14 H 0.000000 0.880631 0.000000 0.000000 15 H 0.000000 0.000000 0.928842 0.000000 16 H 0.000000 0.000000 0.000000 0.932642 Mulliken charges: 1 1 C -0.134986 2 C -0.184683 3 C -0.177330 4 C -0.148015 5 C -0.135450 6 C -0.213436 7 H 0.142551 8 H 0.089475 9 H 0.068335 10 H 0.117450 11 H 0.105693 12 H 0.148887 13 H 0.063623 14 H 0.119369 15 H 0.071158 16 H 0.067358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052719 2 C -0.067233 3 C -0.071638 4 C 0.064495 5 C 0.021383 6 C 0.000274 APT charges: 1 1 C -0.134986 2 C -0.184683 3 C -0.177330 4 C -0.148015 5 C -0.135450 6 C -0.213436 7 H 0.142551 8 H 0.089475 9 H 0.068335 10 H 0.117450 11 H 0.105693 12 H 0.148887 13 H 0.063623 14 H 0.119369 15 H 0.071158 16 H 0.067358 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052719 2 C -0.067233 3 C -0.071638 4 C 0.064495 5 C 0.021383 6 C 0.000274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4576 Y= 0.0850 Z= 0.3862 Tot= 0.6048 N-N= 1.420232376597D+02 E-N=-2.397497573325D+02 KE=-2.137731197260D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.807 -2.212 49.296 8.305 8.272 27.434 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002549454 -0.014505929 0.072542905 2 6 0.150684293 0.049812288 0.028415659 3 6 -0.221646964 0.091966417 -0.047918821 4 6 0.070913813 -0.045065451 0.075420599 5 6 0.045378051 0.022543892 -0.037405516 6 6 -0.067627369 -0.043321607 -0.101695372 7 1 0.007829660 0.037733171 0.018049660 8 1 -0.035492486 0.015298113 0.009398195 9 1 -0.034505684 -0.012590685 0.016376841 10 1 -0.010048941 0.018685656 0.002052116 11 1 0.001500161 0.031175252 0.005659095 12 1 0.003649465 -0.051474986 -0.023542796 13 1 0.048336408 0.013170736 0.018520784 14 1 0.015199627 -0.045682277 -0.019835949 15 1 0.021875210 -0.040940059 -0.001334354 16 1 0.001405304 -0.026804532 -0.014703044 ------------------------------------------------------------------- Cartesian Forces: Max 0.221646964 RMS 0.054621299 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.165694925 RMS 0.029788395 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05533 -0.01796 -0.00030 0.00248 0.00513 Eigenvalues --- 0.00937 0.01291 0.01740 0.02099 0.02427 Eigenvalues --- 0.03439 0.03677 0.04350 0.04855 0.05367 Eigenvalues --- 0.05648 0.06318 0.06804 0.07109 0.07762 Eigenvalues --- 0.08107 0.08525 0.09493 0.11342 0.12195 Eigenvalues --- 0.12665 0.14314 0.16023 0.30367 0.38217 Eigenvalues --- 0.38853 0.38940 0.38993 0.39530 0.40874 Eigenvalues --- 0.42039 0.42116 0.42395 0.43639 0.46855 Eigenvalues --- 0.65954 0.84894 Eigenvectors required to have negative eigenvalues: R9 R2 A27 D37 D40 1 -0.64692 -0.47299 0.16987 -0.15731 -0.14020 D41 D23 A13 A17 A21 1 0.13617 0.13197 0.13012 0.12450 0.11988 RFO step: Lambda0=7.015718552D-02 Lambda=-1.42756211D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.283 Iteration 1 RMS(Cart)= 0.03892527 RMS(Int)= 0.00399303 Iteration 2 RMS(Cart)= 0.00535368 RMS(Int)= 0.00042918 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00042915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63050 0.08057 0.00000 0.02220 0.02207 2.65257 R2 3.77945 -0.06311 0.00000 -0.07227 -0.07244 3.70701 R3 2.02201 0.03612 0.00000 0.01608 0.01608 2.03808 R4 2.02201 0.02951 0.00000 0.01197 0.01197 2.03397 R5 2.73905 -0.10839 0.00000 -0.04659 -0.04630 2.69276 R6 2.02201 0.02075 0.00000 0.01112 0.01112 2.03312 R7 2.48779 0.16569 0.00000 0.03315 0.03363 2.52142 R8 2.02201 0.02993 0.00000 0.01627 0.01627 2.03827 R9 3.77945 -0.02891 0.00000 0.23861 0.23852 4.01797 R10 2.02201 0.02835 0.00000 0.00732 0.00732 2.02933 R11 2.02201 0.04944 0.00000 0.01256 0.01256 2.03457 R12 2.90922 -0.03782 0.00000 -0.05400 -0.05422 2.85500 R13 2.02201 0.02400 0.00000 0.01369 0.01369 2.03569 R14 2.02201 0.03058 0.00000 0.01854 0.01854 2.04055 R15 2.02201 0.01519 0.00000 0.00864 0.00864 2.03065 R16 2.02201 0.03872 0.00000 0.00752 0.00752 2.02952 A1 1.76584 0.01878 0.00000 0.01424 0.01434 1.78018 A2 1.85783 0.00225 0.00000 0.01280 0.01296 1.87078 A3 1.83183 0.01431 0.00000 0.02013 0.02033 1.85216 A4 1.76911 -0.00220 0.00000 -0.00936 -0.00973 1.75938 A5 2.32208 -0.04000 0.00000 -0.04557 -0.04578 2.27630 A6 1.87723 0.01312 0.00000 0.01792 0.01711 1.89434 A7 2.10167 0.00661 0.00000 0.00148 0.00181 2.10348 A8 2.10835 -0.00099 0.00000 -0.00257 -0.00275 2.10561 A9 2.07240 -0.00575 0.00000 0.00082 0.00065 2.07305 A10 2.22133 -0.02124 0.00000 0.00472 0.00567 2.22700 A11 2.04502 0.00147 0.00000 -0.00324 -0.00379 2.04122 A12 2.01443 0.02015 0.00000 -0.00024 -0.00080 2.01363 A13 1.73565 0.00269 0.00000 -0.05504 -0.05465 1.68101 A14 1.93182 0.03599 0.00000 0.06312 0.06241 1.99423 A15 1.85611 0.00944 0.00000 0.01446 0.01270 1.86881 A16 2.53533 -0.05108 0.00000 -0.01477 -0.01464 2.52069 A17 1.38006 0.02291 0.00000 -0.02523 -0.02474 1.35532 A18 1.87363 -0.01083 0.00000 0.01426 0.01311 1.88674 A19 2.10361 0.00077 0.00000 0.01745 0.01689 2.12050 A20 2.11951 -0.02987 0.00000 -0.04362 -0.04323 2.07628 A21 1.55078 0.00829 0.00000 -0.00279 -0.00304 1.54774 A22 1.82843 0.02348 0.00000 0.02223 0.02249 1.85092 A23 1.91589 -0.00496 0.00000 0.00290 0.00303 1.91892 A24 1.91581 0.00030 0.00000 0.00230 0.00189 1.91771 A25 1.74512 0.02075 0.00000 -0.00861 -0.00877 1.73635 A26 2.50701 -0.03691 0.00000 -0.01052 -0.01039 2.49661 A27 1.22084 0.01456 0.00000 -0.05463 -0.05413 1.16671 A28 1.99208 0.01156 0.00000 0.02061 0.02061 2.01269 A29 1.87948 0.00418 0.00000 0.02590 0.02455 1.90403 A30 1.89835 -0.00946 0.00000 0.01937 0.01832 1.91667 D1 0.75734 -0.01164 0.00000 0.03622 0.03621 0.79355 D2 -2.34181 -0.00820 0.00000 0.04357 0.04360 -2.29822 D3 2.59915 -0.00659 0.00000 0.03491 0.03480 2.63395 D4 -0.50000 -0.00315 0.00000 0.04227 0.04218 -0.45782 D5 -1.69692 0.01543 0.00000 0.06936 0.06941 -1.62750 D6 1.48712 0.01887 0.00000 0.07671 0.07680 1.56392 D7 -0.53893 -0.00535 0.00000 -0.01815 -0.01789 -0.55682 D8 1.81739 -0.00371 0.00000 -0.01445 -0.01437 1.80302 D9 -2.50060 -0.00489 0.00000 -0.02369 -0.02336 -2.52397 D10 -2.45032 -0.01243 0.00000 -0.03310 -0.03286 -2.48318 D11 -0.09400 -0.01079 0.00000 -0.02940 -0.02934 -0.12334 D12 1.87119 -0.01196 0.00000 -0.03863 -0.03833 1.83286 D13 1.60763 0.00729 0.00000 -0.00649 -0.00665 1.60098 D14 -2.31924 0.00893 0.00000 -0.00279 -0.00313 -2.32237 D15 -0.35404 0.00776 0.00000 -0.01203 -0.01212 -0.36617 D16 0.15146 -0.00015 0.00000 0.02574 0.02578 0.17723 D17 -3.06859 0.00697 0.00000 0.04578 0.04587 -3.02272 D18 -3.03171 -0.00341 0.00000 0.01845 0.01845 -3.01327 D19 0.03142 0.00371 0.00000 0.03850 0.03854 0.06996 D20 -1.17435 0.02838 0.00000 0.00886 0.00908 -1.16527 D21 1.66043 -0.00854 0.00000 -0.00905 -0.00967 1.65076 D22 -2.59307 0.00245 0.00000 0.04848 0.04924 -2.54383 D23 2.04452 0.02206 0.00000 -0.01076 -0.01062 2.03390 D24 -1.40388 -0.01487 0.00000 -0.02867 -0.02937 -1.43326 D25 0.62580 -0.00387 0.00000 0.02885 0.02953 0.65534 D26 1.04233 -0.01235 0.00000 -0.01047 -0.01035 1.03199 D27 -1.74998 -0.00087 0.00000 -0.02160 -0.02127 -1.77126 D28 2.88040 -0.01353 0.00000 0.01551 0.01580 2.89621 D29 -1.58041 0.00438 0.00000 -0.00397 -0.00418 -1.58459 D30 1.91046 0.01586 0.00000 -0.01510 -0.01511 1.89535 D31 0.25766 0.00320 0.00000 0.02201 0.02197 0.27963 D32 2.87457 -0.00033 0.00000 0.00986 0.01012 2.88469 D33 0.08225 0.01115 0.00000 -0.00126 -0.00081 0.08144 D34 -1.57054 -0.00151 0.00000 0.03585 0.03627 -1.53428 D35 -0.28778 0.00327 0.00000 0.01060 0.01090 -0.27688 D36 2.62962 -0.01653 0.00000 0.01220 0.01250 2.64212 D37 -1.54417 -0.01817 0.00000 0.06840 0.06905 -1.47512 D38 -2.75576 0.02146 0.00000 0.03361 0.03363 -2.72213 D39 0.16164 0.00166 0.00000 0.03521 0.03523 0.19688 D40 2.27104 0.00003 0.00000 0.09141 0.09178 2.36282 D41 1.47143 0.01073 0.00000 0.01739 0.01731 1.48874 D42 -1.89436 -0.00907 0.00000 0.01899 0.01891 -1.87544 D43 0.21503 -0.01071 0.00000 0.07519 0.07546 0.29050 Item Value Threshold Converged? Maximum Force 0.165695 0.000450 NO RMS Force 0.029788 0.000300 NO Maximum Displacement 0.131085 0.001800 NO RMS Displacement 0.041904 0.001200 NO Predicted change in Energy=-2.241546D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.362050 -0.684403 -0.244142 2 6 0 -0.775775 0.590533 -0.210428 3 6 0 0.622874 0.738039 0.018684 4 6 0 1.550584 -0.220793 0.035659 5 6 0 -0.558320 -1.544404 1.325110 6 6 0 0.840303 -1.202518 1.782807 7 1 0 1.020558 -1.318821 2.835751 8 1 0 -1.147299 -1.650222 2.220854 9 1 0 -2.382860 -0.574612 0.086113 10 1 0 -1.380182 1.474861 -0.311325 11 1 0 0.994199 1.742718 0.145696 12 1 0 2.056333 -0.362074 -0.901073 13 1 0 2.283379 0.061353 0.772256 14 1 0 -1.367186 -0.983743 -1.277999 15 1 0 1.545760 -1.790089 1.225564 16 1 0 -0.549836 -2.475971 0.779119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403680 0.000000 3 C 2.456083 1.424946 0.000000 4 C 2.962542 2.476036 1.334276 0.000000 5 C 1.961666 2.638772 2.882970 2.803945 0.000000 6 C 3.037651 3.130451 2.631572 2.126219 1.510800 7 H 3.945256 4.018912 3.510655 3.054032 2.196765 8 H 2.656149 3.327182 3.699575 3.754586 1.077242 9 H 1.078507 2.007043 3.280555 3.949648 2.409265 10 H 2.160385 1.075882 2.159640 3.403678 3.531195 11 H 3.405114 2.141767 1.078607 2.043782 3.821845 12 H 3.495826 3.066804 2.027562 1.073876 3.631832 13 H 3.857249 3.256398 1.945008 1.076648 3.310492 14 H 1.076333 1.991939 2.933643 3.289555 2.782945 15 H 3.440630 3.622010 2.949527 1.969413 2.120712 16 H 2.217311 3.230124 3.504765 3.170225 1.079813 6 7 8 9 10 6 C 0.000000 7 H 1.074574 0.000000 8 H 2.083959 2.277615 0.000000 9 H 3.696190 4.438199 2.690849 0.000000 10 H 4.060086 4.844822 4.028933 2.315958 0.000000 11 H 3.373163 4.075550 4.517116 4.096108 2.432756 12 H 3.064031 3.994001 4.654998 4.552598 3.941036 13 H 2.168191 2.785248 4.098472 4.759100 4.073553 14 H 3.780133 4.768285 3.568545 1.749224 2.641848 15 H 1.073977 1.758019 2.874496 4.267293 4.645757 16 H 2.135781 2.834584 1.765622 2.730458 4.181820 11 12 13 14 15 11 H 0.000000 12 H 2.579536 0.000000 13 H 2.209423 1.740940 0.000000 14 H 3.877711 3.499861 4.315368 0.000000 15 H 3.735111 2.611991 2.043871 3.924701 0.000000 16 H 4.536806 3.752829 3.803311 2.669558 2.249727 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 1.169365 -1.050132 0.382275 2 6 0 1.445518 0.122803 -0.337640 3 6 0 0.543378 1.225118 -0.298696 4 6 0 -0.507261 1.389123 0.507252 5 6 0 -0.722168 -1.352351 -0.040694 6 6 0 -1.667766 -0.201765 -0.294692 7 1 0 -2.488931 -0.418552 -0.953024 8 1 0 -0.981293 -2.114424 -0.756619 9 1 0 1.628865 -1.867129 -0.151159 10 1 0 2.317614 0.189144 -0.964195 11 1 0 0.752652 2.051714 -0.959254 12 1 0 -0.298377 1.956835 1.394539 13 1 0 -1.259270 1.914242 -0.056578 14 1 0 1.663265 -0.940944 1.332344 15 1 0 -2.040423 0.160706 0.645078 16 1 0 -0.860499 -1.728363 0.962040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2958679 3.8882578 2.3618530 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 141.6172570795 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997630 0.008288 0.001706 0.068289 Ang= 7.89 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) = 0.279331822527 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0131 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 0.001937745 -0.005098064 0.068353472 2 6 0.119306224 0.038464058 0.018940013 3 6 -0.174094040 0.068064805 -0.036161586 4 6 0.059595746 -0.021734871 0.059749628 5 6 0.035041903 0.016057088 -0.037742635 6 6 -0.055639491 -0.040417059 -0.086684604 7 1 0.006846016 0.035620725 0.015160703 8 1 -0.030602066 0.015251007 0.004697850 9 1 -0.027512634 -0.011413774 0.011699491 10 1 -0.009194487 0.014340182 0.003616008 11 1 0.001244296 0.024024560 0.007097810 12 1 -0.001858548 -0.046007813 -0.019182378 13 1 0.039073674 0.008290852 0.015024878 14 1 0.015345341 -0.041083378 -0.012195505 15 1 0.019505036 -0.031814019 -0.001709945 16 1 0.001005284 -0.022544298 -0.010663201 ------------------------------------------------------------------- Cartesian Forces: Max 0.174094040 RMS 0.043984904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126720898 RMS 0.024190020 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05319 -0.01600 -0.00084 0.00246 0.00515 Eigenvalues --- 0.00939 0.01291 0.01742 0.02101 0.02438 Eigenvalues --- 0.03446 0.03672 0.04359 0.04825 0.05365 Eigenvalues --- 0.05643 0.06315 0.06798 0.07101 0.07808 Eigenvalues --- 0.08124 0.08522 0.09492 0.11350 0.12177 Eigenvalues --- 0.12660 0.14320 0.16005 0.30384 0.38216 Eigenvalues --- 0.38853 0.38940 0.38993 0.39555 0.40874 Eigenvalues --- 0.42036 0.42115 0.42393 0.43622 0.46975 Eigenvalues --- 0.65935 0.84809 Eigenvectors required to have negative eigenvalues: R9 R2 A27 D37 D41 1 -0.61625 -0.51254 0.16387 -0.15954 0.14284 D40 D23 A21 A17 D34 1 -0.13773 0.13756 0.12972 0.12210 -0.12192 RFO step: Lambda0=6.301709689D-02 Lambda=-1.12502444D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.291 Iteration 1 RMS(Cart)= 0.03944926 RMS(Int)= 0.00431411 Iteration 2 RMS(Cart)= 0.00585770 RMS(Int)= 0.00047643 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00047640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65257 0.06272 0.00000 0.01579 0.01567 2.66824 R2 3.70701 -0.06143 0.00000 -0.06673 -0.06689 3.64012 R3 2.03808 0.02846 0.00000 0.01387 0.01387 2.05195 R4 2.03397 0.02307 0.00000 0.01003 0.01003 2.04400 R5 2.69276 -0.08417 0.00000 -0.03353 -0.03321 2.65955 R6 2.03312 0.01661 0.00000 0.00973 0.00973 2.04285 R7 2.52142 0.12672 0.00000 0.02526 0.02574 2.54715 R8 2.03827 0.02364 0.00000 0.01441 0.01441 2.05268 R9 4.01797 -0.02544 0.00000 0.24157 0.24145 4.25942 R10 2.02933 0.02191 0.00000 0.00568 0.00568 2.03501 R11 2.03457 0.03905 0.00000 0.01040 0.01040 2.04497 R12 2.85500 -0.03009 0.00000 -0.05013 -0.05037 2.80463 R13 2.03569 0.01914 0.00000 0.01202 0.01202 2.04771 R14 2.04055 0.02485 0.00000 0.01696 0.01696 2.05751 R15 2.03065 0.01215 0.00000 0.00773 0.00773 2.03838 R16 2.02952 0.03110 0.00000 0.00530 0.00530 2.03482 A1 1.78018 0.01731 0.00000 0.01454 0.01470 1.79488 A2 1.87078 0.00218 0.00000 0.01417 0.01429 1.88508 A3 1.85216 0.01351 0.00000 0.02475 0.02490 1.87706 A4 1.75938 -0.00188 0.00000 -0.00880 -0.00925 1.75013 A5 2.27630 -0.03706 0.00000 -0.05314 -0.05335 2.22295 A6 1.89434 0.01062 0.00000 0.01772 0.01668 1.91101 A7 2.10348 0.00586 0.00000 0.00136 0.00169 2.10516 A8 2.10561 -0.00205 0.00000 -0.00280 -0.00300 2.10261 A9 2.07305 -0.00394 0.00000 0.00096 0.00077 2.07382 A10 2.22700 -0.01721 0.00000 0.00624 0.00713 2.23414 A11 2.04122 0.00206 0.00000 -0.00426 -0.00483 2.03639 A12 2.01363 0.01543 0.00000 -0.00082 -0.00139 2.01224 A13 1.68101 0.00284 0.00000 -0.05428 -0.05386 1.62715 A14 1.99423 0.03002 0.00000 0.06340 0.06248 2.05671 A15 1.86881 0.00884 0.00000 0.01262 0.01071 1.87951 A16 2.52069 -0.04467 0.00000 -0.01762 -0.01740 2.50330 A17 1.35532 0.01987 0.00000 -0.02624 -0.02574 1.32958 A18 1.88674 -0.00979 0.00000 0.01455 0.01326 1.90000 A19 2.12050 -0.00076 0.00000 0.01561 0.01502 2.13553 A20 2.07628 -0.02621 0.00000 -0.04394 -0.04352 2.03276 A21 1.54774 0.00810 0.00000 -0.00573 -0.00595 1.54179 A22 1.85092 0.02144 0.00000 0.02468 0.02490 1.87582 A23 1.91892 -0.00423 0.00000 0.00342 0.00358 1.92250 A24 1.91771 -0.00029 0.00000 0.00333 0.00284 1.92054 A25 1.73635 0.01811 0.00000 -0.01016 -0.01023 1.72612 A26 2.49661 -0.03311 0.00000 -0.00793 -0.00781 2.48881 A27 1.16671 0.01173 0.00000 -0.06021 -0.05954 1.10717 A28 2.01269 0.01082 0.00000 0.02002 0.01992 2.03260 A29 1.90403 0.00530 0.00000 0.02666 0.02496 1.92899 A30 1.91667 -0.00924 0.00000 0.01951 0.01849 1.93516 D1 0.79355 -0.01022 0.00000 0.03658 0.03659 0.83014 D2 -2.29822 -0.00702 0.00000 0.04810 0.04812 -2.25010 D3 2.63395 -0.00504 0.00000 0.03684 0.03671 2.67065 D4 -0.45782 -0.00184 0.00000 0.04836 0.04823 -0.40959 D5 -1.62750 0.01471 0.00000 0.07582 0.07595 -1.55155 D6 1.56392 0.01791 0.00000 0.08734 0.08747 1.65139 D7 -0.55682 -0.00373 0.00000 -0.01677 -0.01650 -0.57333 D8 1.80302 -0.00299 0.00000 -0.01244 -0.01235 1.79066 D9 -2.52397 -0.00380 0.00000 -0.02072 -0.02036 -2.54433 D10 -2.48318 -0.01037 0.00000 -0.03329 -0.03301 -2.51619 D11 -0.12334 -0.00963 0.00000 -0.02896 -0.02886 -0.15220 D12 1.83286 -0.01044 0.00000 -0.03724 -0.03687 1.79599 D13 1.60098 0.00690 0.00000 -0.00516 -0.00537 1.59561 D14 -2.32237 0.00764 0.00000 -0.00084 -0.00122 -2.32358 D15 -0.36617 0.00683 0.00000 -0.00911 -0.00923 -0.37539 D16 0.17723 -0.00012 0.00000 0.02629 0.02633 0.20357 D17 -3.02272 0.00654 0.00000 0.05182 0.05188 -2.97084 D18 -3.01327 -0.00321 0.00000 0.01487 0.01489 -2.99838 D19 0.06996 0.00345 0.00000 0.04040 0.04043 0.11040 D20 -1.16527 0.02543 0.00000 0.00697 0.00726 -1.15801 D21 1.65076 -0.00884 0.00000 -0.01610 -0.01685 1.63391 D22 -2.54383 0.00332 0.00000 0.04960 0.05034 -2.49349 D23 2.03390 0.01922 0.00000 -0.01811 -0.01788 2.01602 D24 -1.43326 -0.01505 0.00000 -0.04118 -0.04200 -1.47525 D25 0.65534 -0.00288 0.00000 0.02452 0.02520 0.68053 D26 1.03199 -0.01032 0.00000 -0.00763 -0.00756 1.02443 D27 -1.77126 0.00065 0.00000 -0.02013 -0.01979 -1.79104 D28 2.89621 -0.01119 0.00000 0.02268 0.02310 2.91931 D29 -1.58459 0.00447 0.00000 0.00114 0.00079 -1.58380 D30 1.89535 0.01543 0.00000 -0.01136 -0.01144 1.88391 D31 0.27963 0.00359 0.00000 0.03145 0.03145 0.31108 D32 2.88469 -0.00079 0.00000 0.01457 0.01472 2.89941 D33 0.08144 0.01018 0.00000 0.00208 0.00250 0.08394 D34 -1.53428 -0.00166 0.00000 0.04489 0.04538 -1.48889 D35 -0.27688 0.00297 0.00000 0.00964 0.00994 -0.26694 D36 2.64212 -0.01520 0.00000 0.01315 0.01341 2.65554 D37 -1.47512 -0.01523 0.00000 0.07535 0.07601 -1.39911 D38 -2.72213 0.01964 0.00000 0.03226 0.03232 -2.68981 D39 0.19688 0.00146 0.00000 0.03577 0.03579 0.23267 D40 2.36282 0.00143 0.00000 0.09798 0.09839 2.46121 D41 1.48874 0.00996 0.00000 0.01240 0.01232 1.50105 D42 -1.87544 -0.00822 0.00000 0.01591 0.01579 -1.85965 D43 0.29050 -0.00825 0.00000 0.07811 0.07839 0.36889 Item Value Threshold Converged? Maximum Force 0.126721 0.000450 NO RMS Force 0.024190 0.000300 NO Maximum Displacement 0.133308 0.001800 NO RMS Displacement 0.042517 0.001200 NO Predicted change in Energy=-1.641298D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338350 -0.692029 -0.220451 2 6 0 -0.761087 0.596285 -0.194292 3 6 0 0.623436 0.757536 0.000102 4 6 0 1.582274 -0.189158 -0.034884 5 6 0 -0.570853 -1.536556 1.331401 6 6 0 0.801272 -1.228974 1.806117 7 1 0 0.984171 -1.354933 2.861671 8 1 0 -1.207932 -1.612517 2.204642 9 1 0 -2.372349 -0.603093 0.098914 10 1 0 -1.383268 1.477347 -0.266728 11 1 0 0.976974 1.769982 0.172911 12 1 0 2.095048 -0.351382 -0.967846 13 1 0 2.311181 0.052783 0.727491 14 1 0 -1.305335 -1.043479 -1.242868 15 1 0 1.531266 -1.764883 1.223567 16 1 0 -0.575965 -2.477077 0.782900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411974 0.000000 3 C 2.449182 1.407372 0.000000 4 C 2.969404 2.476625 1.347896 0.000000 5 C 1.926271 2.629246 2.908873 2.884123 0.000000 6 C 2.995542 3.126367 2.690638 2.253988 1.484146 7 H 3.915740 4.023939 3.575085 3.179118 2.189249 8 H 2.597187 3.291407 3.719013 3.850542 1.083600 9 H 1.085844 2.029936 3.291778 3.978477 2.373977 10 H 2.170335 1.081031 2.148532 3.409609 3.506800 11 H 3.402493 2.129145 1.086231 2.061018 3.830281 12 H 3.530278 3.107083 2.081409 1.076880 3.714592 13 H 3.843490 3.253292 1.968312 1.082154 3.346166 14 H 1.081639 2.021025 2.916983 3.244591 2.722030 15 H 3.386872 3.583339 2.946798 2.017228 2.117230 16 H 2.185026 3.230283 3.537521 3.249821 1.088788 6 7 8 9 10 6 C 0.000000 7 H 1.078663 0.000000 8 H 2.083946 2.302901 0.000000 9 H 3.657614 4.411838 2.609386 0.000000 10 H 4.048836 4.838746 3.960514 2.332425 0.000000 11 H 3.419352 4.122448 4.510326 4.105475 2.418607 12 H 3.184162 4.111735 4.750243 4.599888 3.991804 13 H 2.255251 2.880512 4.164055 4.770821 4.082500 14 H 3.710594 4.710210 3.495514 1.769982 2.704346 15 H 1.076779 1.775037 2.913577 4.225259 4.607336 16 H 2.121678 2.830993 1.779943 2.684520 4.170243 11 12 13 14 15 11 H 0.000000 12 H 2.655485 0.000000 13 H 2.244201 1.756197 0.000000 14 H 3.889592 3.480982 4.261841 0.000000 15 H 3.729127 2.667981 2.039184 3.827536 0.000000 16 H 4.563027 3.836404 3.839124 2.586681 2.267560 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 0.707792 -1.364949 0.400310 2 6 0 1.384317 -0.375956 -0.346601 3 6 0 0.952403 0.963229 -0.319581 4 6 0 0.058626 1.530359 0.514895 5 6 0 -1.140947 -1.035490 -0.028806 6 6 0 -1.661796 0.326615 -0.304625 7 1 0 -2.518499 0.390618 -0.956909 8 1 0 -1.598513 -1.709687 -0.743146 9 1 0 0.854695 -2.319494 -0.095997 10 1 0 2.208000 -0.644931 -0.992997 11 1 0 1.409942 1.637782 -1.037588 12 1 0 0.433643 2.008545 1.403923 13 1 0 -0.512559 2.251033 -0.055574 14 1 0 1.158043 -1.396166 1.383287 15 1 0 -1.839936 0.856206 0.615839 16 1 0 -1.397195 -1.336756 0.985608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1973427 3.8788794 2.3481889 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 141.2620544179 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984614 0.008709 -0.000451 0.174526 Ang= 20.13 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) = 0.263380321603 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0123 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 0.001039029 0.001871342 0.062739216 2 6 0.091684112 0.028489304 0.010809628 3 6 -0.133020589 0.049867153 -0.028017808 4 6 0.049078590 -0.005700725 0.048989771 5 6 0.024969706 0.010594919 -0.036647019 6 6 -0.043577849 -0.037013622 -0.073641924 7 1 0.005518010 0.033282432 0.012749518 8 1 -0.025614362 0.014635845 0.001302488 9 1 -0.021752069 -0.010005131 0.007590411 10 1 -0.008071986 0.010703473 0.005117358 11 1 0.001016727 0.017962759 0.008350200 12 1 -0.006603499 -0.040710604 -0.015791607 13 1 0.031723824 0.004587274 0.011942129 14 1 0.015050244 -0.036180352 -0.005921546 15 1 0.017755278 -0.023639061 -0.001985927 16 1 0.000804834 -0.018745006 -0.007584888 ------------------------------------------------------------------- Cartesian Forces: Max 0.133020589 RMS 0.035129236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095117958 RMS 0.019472531 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05169 -0.01178 -0.00140 0.00240 0.00524 Eigenvalues --- 0.00946 0.01292 0.01749 0.02107 0.02466 Eigenvalues --- 0.03454 0.03666 0.04379 0.04783 0.05365 Eigenvalues --- 0.05632 0.06306 0.06776 0.07076 0.07833 Eigenvalues --- 0.08175 0.08512 0.09504 0.11364 0.12136 Eigenvalues --- 0.12646 0.14323 0.15955 0.30433 0.38215 Eigenvalues --- 0.38853 0.38942 0.38995 0.39573 0.40873 Eigenvalues --- 0.42053 0.42118 0.42400 0.43625 0.47178 Eigenvalues --- 0.65901 0.84727 Eigenvectors required to have negative eigenvalues: R9 R2 D37 A27 D41 1 -0.57414 -0.56032 -0.16187 0.15670 0.14941 D23 A21 D40 D34 D20 1 0.14432 0.14034 -0.13535 -0.12450 0.11882 RFO step: Lambda0=5.580149589D-02 Lambda=-8.79822689D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.04046803 RMS(Int)= 0.00446722 Iteration 2 RMS(Cart)= 0.00611428 RMS(Int)= 0.00053497 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00053494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66824 0.04759 0.00000 0.00931 0.00922 2.67746 R2 3.64012 -0.05763 0.00000 -0.06307 -0.06316 3.57696 R3 2.05195 0.02213 0.00000 0.01230 0.01230 2.06425 R4 2.04400 0.01781 0.00000 0.00893 0.00893 2.05293 R5 2.65955 -0.06301 0.00000 -0.01960 -0.01926 2.64029 R6 2.04285 0.01303 0.00000 0.00836 0.00836 2.05121 R7 2.54715 0.09512 0.00000 0.01818 0.01867 2.56583 R8 2.05268 0.01840 0.00000 0.01279 0.01279 2.06547 R9 4.25942 -0.02336 0.00000 0.24267 0.24246 4.50188 R10 2.03501 0.01667 0.00000 0.00445 0.00445 2.03946 R11 2.04497 0.03081 0.00000 0.01026 0.01026 2.05523 R12 2.80463 -0.02221 0.00000 -0.04176 -0.04201 2.76262 R13 2.04771 0.01508 0.00000 0.01069 0.01069 2.05840 R14 2.05751 0.02001 0.00000 0.01599 0.01599 2.07350 R15 2.03838 0.00953 0.00000 0.00667 0.00667 2.04504 R16 2.03482 0.02488 0.00000 0.00418 0.00418 2.03900 A1 1.79488 0.01575 0.00000 0.01567 0.01586 1.81073 A2 1.88508 0.00195 0.00000 0.01474 0.01479 1.89987 A3 1.87706 0.01248 0.00000 0.02780 0.02785 1.90491 A4 1.75013 -0.00145 0.00000 -0.00541 -0.00594 1.74420 A5 2.22295 -0.03383 0.00000 -0.06122 -0.06138 2.16157 A6 1.91101 0.00816 0.00000 0.01586 0.01468 1.92570 A7 2.10516 0.00513 0.00000 0.00091 0.00121 2.10638 A8 2.10261 -0.00269 0.00000 -0.00250 -0.00271 2.09990 A9 2.07382 -0.00259 0.00000 0.00073 0.00052 2.07434 A10 2.23414 -0.01385 0.00000 0.00662 0.00744 2.24157 A11 2.03639 0.00232 0.00000 -0.00567 -0.00628 2.03011 A12 2.01224 0.01167 0.00000 -0.00013 -0.00074 2.01150 A13 1.62715 0.00303 0.00000 -0.05408 -0.05361 1.57354 A14 2.05671 0.02417 0.00000 0.06265 0.06160 2.11831 A15 1.87951 0.00813 0.00000 0.01002 0.00795 1.88747 A16 2.50330 -0.03835 0.00000 -0.01781 -0.01751 2.48578 A17 1.32958 0.01694 0.00000 -0.02759 -0.02707 1.30251 A18 1.90000 -0.00870 0.00000 0.01303 0.01166 1.91167 A19 2.13553 -0.00200 0.00000 0.01401 0.01341 2.14894 A20 2.03276 -0.02236 0.00000 -0.04178 -0.04134 1.99142 A21 1.54179 0.00779 0.00000 -0.00705 -0.00722 1.53457 A22 1.87582 0.01906 0.00000 0.02524 0.02542 1.90124 A23 1.92250 -0.00369 0.00000 0.00185 0.00203 1.92453 A24 1.92054 -0.00068 0.00000 0.00387 0.00339 1.92394 A25 1.72612 0.01558 0.00000 -0.01366 -0.01358 1.71254 A26 2.48881 -0.02891 0.00000 0.00143 0.00140 2.49021 A27 1.10717 0.00894 0.00000 -0.07069 -0.06963 1.03755 A28 2.03260 0.00962 0.00000 0.01646 0.01624 2.04885 A29 1.92899 0.00618 0.00000 0.02695 0.02455 1.95354 A30 1.93516 -0.00886 0.00000 0.02062 0.02005 1.95520 D1 0.83014 -0.00893 0.00000 0.03533 0.03537 0.86551 D2 -2.25010 -0.00589 0.00000 0.05182 0.05186 -2.19824 D3 2.67065 -0.00359 0.00000 0.04045 0.04033 2.71098 D4 -0.40959 -0.00055 0.00000 0.05695 0.05682 -0.35277 D5 -1.55155 0.01377 0.00000 0.08191 0.08212 -1.46943 D6 1.65139 0.01681 0.00000 0.09841 0.09861 1.75000 D7 -0.57333 -0.00246 0.00000 -0.01091 -0.01063 -0.58395 D8 1.79066 -0.00240 0.00000 -0.00543 -0.00531 1.78535 D9 -2.54433 -0.00280 0.00000 -0.01169 -0.01132 -2.55565 D10 -2.51619 -0.00854 0.00000 -0.02933 -0.02902 -2.54521 D11 -0.15220 -0.00848 0.00000 -0.02384 -0.02370 -0.17591 D12 1.79599 -0.00888 0.00000 -0.03011 -0.02971 1.76628 D13 1.59561 0.00619 0.00000 -0.00134 -0.00155 1.59406 D14 -2.32358 0.00625 0.00000 0.00414 0.00376 -2.31982 D15 -0.37539 0.00585 0.00000 -0.00212 -0.00225 -0.37764 D16 0.20357 -0.00017 0.00000 0.02822 0.02832 0.23189 D17 -2.97084 0.00607 0.00000 0.06025 0.06033 -2.91051 D18 -2.99838 -0.00317 0.00000 0.01188 0.01196 -2.98642 D19 0.11040 0.00307 0.00000 0.04391 0.04397 0.15436 D20 -1.15801 0.02226 0.00000 0.00245 0.00284 -1.15516 D21 1.63391 -0.00916 0.00000 -0.02330 -0.02407 1.60983 D22 -2.49349 0.00368 0.00000 0.04860 0.04930 -2.44419 D23 2.01602 0.01623 0.00000 -0.02912 -0.02879 1.98723 D24 -1.47525 -0.01519 0.00000 -0.05487 -0.05571 -1.53096 D25 0.68053 -0.00235 0.00000 0.01703 0.01767 0.69820 D26 1.02443 -0.00838 0.00000 -0.00063 -0.00072 1.02371 D27 -1.79104 0.00194 0.00000 -0.02145 -0.02121 -1.81225 D28 2.91931 -0.00889 0.00000 0.03618 0.03686 2.95617 D29 -1.58380 0.00444 0.00000 0.00735 0.00683 -1.57697 D30 1.88391 0.01476 0.00000 -0.01347 -0.01366 1.87025 D31 0.31108 0.00393 0.00000 0.04417 0.04441 0.35550 D32 2.89941 -0.00104 0.00000 0.02318 0.02316 2.92256 D33 0.08394 0.00928 0.00000 0.00236 0.00266 0.08660 D34 -1.48889 -0.00155 0.00000 0.05999 0.06074 -1.42816 D35 -0.26694 0.00251 0.00000 0.00347 0.00384 -0.26311 D36 2.65554 -0.01378 0.00000 0.01577 0.01601 2.67155 D37 -1.39911 -0.01232 0.00000 0.08367 0.08429 -1.31482 D38 -2.68981 0.01744 0.00000 0.02375 0.02389 -2.66592 D39 0.23267 0.00116 0.00000 0.03605 0.03606 0.26873 D40 2.46121 0.00261 0.00000 0.10395 0.10434 2.56555 D41 1.50105 0.00887 0.00000 0.00275 0.00274 1.50379 D42 -1.85965 -0.00742 0.00000 0.01506 0.01492 -1.84473 D43 0.36889 -0.00596 0.00000 0.08295 0.08320 0.45208 Item Value Threshold Converged? Maximum Force 0.095118 0.000450 NO RMS Force 0.019473 0.000300 NO Maximum Displacement 0.136879 0.001800 NO RMS Displacement 0.043454 0.001200 NO Predicted change in Energy=-1.094960D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317110 -0.697274 -0.196803 2 6 0 -0.748621 0.600415 -0.179671 3 6 0 0.628392 0.773564 -0.018520 4 6 0 1.612258 -0.157930 -0.107317 5 6 0 -0.584966 -1.529391 1.337607 6 6 0 0.762258 -1.250098 1.831753 7 1 0 0.943887 -1.391193 2.889221 8 1 0 -1.268304 -1.581139 2.184281 9 1 0 -2.363893 -0.628150 0.107666 10 1 0 -1.385797 1.478275 -0.219364 11 1 0 0.965963 1.788137 0.208057 12 1 0 2.127410 -0.344088 -1.037216 13 1 0 2.338688 0.040877 0.677291 14 1 0 -1.242119 -1.105846 -1.200613 15 1 0 1.519820 -1.721066 1.224705 16 1 0 -0.597384 -2.475239 0.781570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416852 0.000000 3 C 2.445430 1.397181 0.000000 4 C 2.979949 2.480741 1.357778 0.000000 5 C 1.892847 2.620113 2.935119 2.965890 0.000000 6 C 2.957098 3.122976 2.745294 2.382294 1.461916 7 H 3.888082 4.031028 3.638774 3.308610 2.182658 8 H 2.540307 3.258453 3.740911 3.946464 1.089259 9 H 1.092353 2.049643 3.306735 4.009626 2.342984 10 H 2.176750 1.085452 2.143342 3.417318 3.480164 11 H 3.399059 2.121513 1.093000 2.074689 3.832396 12 H 3.563110 3.146272 2.129306 1.079235 3.794959 13 H 3.830635 3.252529 1.986479 1.087582 3.383712 14 H 1.086365 2.048705 2.903160 3.200204 2.655899 15 H 3.334218 3.536577 2.926335 2.055778 2.116509 16 H 2.153225 3.225912 3.563340 3.323035 1.097251 6 7 8 9 10 6 C 0.000000 7 H 1.082190 0.000000 8 H 2.087354 2.329551 0.000000 9 H 3.623826 4.388701 2.533937 0.000000 10 H 4.033019 4.829553 3.892470 2.345345 0.000000 11 H 3.450907 4.158999 4.499936 4.115393 2.410287 12 H 3.303858 4.232501 4.841405 4.643624 4.041351 13 H 2.341907 2.981430 4.232297 4.783966 4.091686 14 H 3.637798 4.646158 3.418200 1.788341 2.767883 15 H 1.078990 1.791963 2.951949 4.186344 4.556724 16 H 2.110091 2.827166 1.793641 2.643187 4.153762 11 12 13 14 15 11 H 0.000000 12 H 2.728744 0.000000 13 H 2.271007 1.769851 0.000000 14 H 3.903218 3.458424 4.202817 0.000000 15 H 3.695245 2.716895 2.018576 3.726791 0.000000 16 H 4.577046 3.908234 3.868104 2.493986 2.290786 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 -0.024772 -1.505208 0.415847 2 6 0 1.036039 -0.969236 -0.355441 3 6 0 1.307723 0.401181 -0.339310 4 6 0 0.843084 1.343642 0.520595 5 6 0 -1.497950 -0.397126 -0.014000 6 6 0 -1.365136 1.027197 -0.315437 7 1 0 -2.114554 1.472344 -0.956804 8 1 0 -2.199794 -0.843308 -0.717434 9 1 0 -0.354211 -2.441821 -0.039633 10 1 0 1.604479 -1.608054 -1.024017 11 1 0 1.981732 0.770735 -1.116351 12 1 0 1.390272 1.609431 1.412049 13 1 0 0.619393 2.242015 -0.050126 14 1 0 0.324949 -1.680779 1.429286 15 1 0 -1.194241 1.613163 0.574315 16 1 0 -1.851963 -0.536426 1.015189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1858649 3.7930040 2.3316466 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 140.9462225666 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.970606 0.007792 -0.004304 0.240511 Ang= 27.85 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) = 0.252614053980 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0119 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 -0.000119661 0.007191432 0.055295528 2 6 0.069198446 0.019899901 0.004170492 3 6 -0.098957229 0.035325976 -0.022610393 4 6 0.040119225 0.006947948 0.040011215 5 6 0.017351359 0.006006363 -0.033285875 6 6 -0.034624733 -0.035254185 -0.061096008 7 1 0.004104070 0.030956190 0.010806748 8 1 -0.020665336 0.013448937 -0.000935080 9 1 -0.016864706 -0.008544723 0.004106602 10 1 -0.006671688 0.007678949 0.006439092 11 1 0.000752495 0.012594305 0.009468711 12 1 -0.010756955 -0.035852426 -0.013035273 13 1 0.025897275 0.002186701 0.008625138 14 1 0.014315355 -0.030982093 -0.000912005 15 1 0.016147458 -0.016520796 -0.001707998 16 1 0.000774625 -0.015082479 -0.005340894 ------------------------------------------------------------------- Cartesian Forces: Max 0.098957229 RMS 0.027946983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068657128 RMS 0.015444297 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05390 -0.00859 -0.00097 0.00253 0.00534 Eigenvalues --- 0.00947 0.01289 0.01758 0.02104 0.02502 Eigenvalues --- 0.03446 0.03667 0.04384 0.04745 0.05370 Eigenvalues --- 0.05611 0.06291 0.06733 0.07036 0.07746 Eigenvalues --- 0.08227 0.08491 0.09453 0.11361 0.12070 Eigenvalues --- 0.12624 0.14256 0.15875 0.30441 0.38214 Eigenvalues --- 0.38853 0.38945 0.38996 0.39564 0.40870 Eigenvalues --- 0.42059 0.42120 0.42405 0.43620 0.47228 Eigenvalues --- 0.65857 0.84627 Eigenvectors required to have negative eigenvalues: R9 R2 D37 A27 D41 1 -0.57123 -0.55925 -0.16855 0.15372 0.14580 D23 A21 D40 D34 D20 1 0.14524 0.14142 -0.14066 -0.13209 0.11793 RFO step: Lambda0=4.313516932D-02 Lambda=-7.11261452D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.304 Iteration 1 RMS(Cart)= 0.04136528 RMS(Int)= 0.00418504 Iteration 2 RMS(Cart)= 0.00579740 RMS(Int)= 0.00054883 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00054881 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67746 0.03460 0.00000 0.00479 0.00483 2.68229 R2 3.57696 -0.05142 0.00000 -0.09000 -0.09010 3.48686 R3 2.06425 0.01677 0.00000 0.01094 0.01094 2.07518 R4 2.05293 0.01348 0.00000 0.00841 0.00841 2.06135 R5 2.64029 -0.04649 0.00000 -0.01005 -0.00965 2.63063 R6 2.05121 0.00989 0.00000 0.00657 0.00657 2.05778 R7 2.56583 0.06866 0.00000 0.01065 0.01108 2.57691 R8 2.06547 0.01389 0.00000 0.01096 0.01096 2.07643 R9 4.50188 -0.01962 0.00000 0.23975 0.23953 4.74142 R10 2.03946 0.01228 0.00000 0.00315 0.00315 2.04261 R11 2.05523 0.02392 0.00000 0.00981 0.00981 2.06504 R12 2.76262 -0.01644 0.00000 -0.03060 -0.03092 2.73170 R13 2.05840 0.01160 0.00000 0.00952 0.00952 2.06792 R14 2.07350 0.01570 0.00000 0.01540 0.01540 2.08890 R15 2.04504 0.00721 0.00000 0.00521 0.00521 2.05025 R16 2.03900 0.01951 0.00000 0.00295 0.00295 2.04194 A1 1.81073 0.01413 0.00000 0.02392 0.02421 1.83494 A2 1.89987 0.00172 0.00000 0.01235 0.01224 1.91211 A3 1.90491 0.01103 0.00000 0.02259 0.02276 1.92768 A4 1.74420 -0.00122 0.00000 -0.00040 -0.00100 1.74320 A5 2.16157 -0.03004 0.00000 -0.06432 -0.06452 2.09705 A6 1.92570 0.00597 0.00000 0.01094 0.00998 1.93568 A7 2.10638 0.00451 0.00000 0.00109 0.00161 2.10799 A8 2.09990 -0.00300 0.00000 -0.00311 -0.00343 2.09647 A9 2.07434 -0.00170 0.00000 0.00092 0.00060 2.07494 A10 2.24157 -0.01077 0.00000 0.00861 0.00943 2.25100 A11 2.03011 0.00220 0.00000 -0.00719 -0.00778 2.02233 A12 2.01150 0.00857 0.00000 -0.00140 -0.00200 2.00950 A13 1.57354 0.00301 0.00000 -0.05313 -0.05269 1.52085 A14 2.11831 0.01894 0.00000 0.05933 0.05822 2.17653 A15 1.88747 0.00727 0.00000 0.00657 0.00475 1.89222 A16 2.48578 -0.03235 0.00000 -0.01608 -0.01568 2.47010 A17 1.30251 0.01456 0.00000 -0.02259 -0.02213 1.28038 A18 1.91167 -0.00783 0.00000 0.00752 0.00635 1.91801 A19 2.14894 -0.00296 0.00000 0.01441 0.01372 2.16266 A20 1.99142 -0.01835 0.00000 -0.03594 -0.03552 1.95591 A21 1.53457 0.00719 0.00000 0.00065 0.00061 1.53518 A22 1.90124 0.01635 0.00000 0.02005 0.02031 1.92155 A23 1.92453 -0.00311 0.00000 -0.00382 -0.00370 1.92084 A24 1.92394 -0.00082 0.00000 0.00091 0.00071 1.92465 A25 1.71254 0.01292 0.00000 -0.01601 -0.01586 1.69668 A26 2.49021 -0.02453 0.00000 0.00959 0.00932 2.49953 A27 1.03755 0.00657 0.00000 -0.07404 -0.07273 0.96482 A28 2.04885 0.00850 0.00000 0.01268 0.01242 2.06127 A29 1.95354 0.00666 0.00000 0.02277 0.01993 1.97347 A30 1.95520 -0.00860 0.00000 0.01991 0.02006 1.97526 D1 0.86551 -0.00739 0.00000 0.02790 0.02793 0.89344 D2 -2.19824 -0.00456 0.00000 0.04444 0.04445 -2.15379 D3 2.71098 -0.00216 0.00000 0.04191 0.04191 2.75290 D4 -0.35277 0.00067 0.00000 0.05846 0.05843 -0.29434 D5 -1.46943 0.01276 0.00000 0.07625 0.07633 -1.39310 D6 1.75000 0.01559 0.00000 0.09279 0.09285 1.84285 D7 -0.58395 -0.00133 0.00000 0.00212 0.00240 -0.58155 D8 1.78535 -0.00180 0.00000 0.00646 0.00663 1.79198 D9 -2.55565 -0.00183 0.00000 0.00290 0.00318 -2.55247 D10 -2.54521 -0.00686 0.00000 -0.01789 -0.01764 -2.56285 D11 -0.17591 -0.00733 0.00000 -0.01355 -0.01341 -0.18932 D12 1.76628 -0.00736 0.00000 -0.01711 -0.01686 1.74942 D13 1.59406 0.00538 0.00000 0.00881 0.00858 1.60264 D14 -2.31982 0.00491 0.00000 0.01315 0.01281 -2.30701 D15 -0.37764 0.00488 0.00000 0.00959 0.00936 -0.36828 D16 0.23189 -0.00018 0.00000 0.03353 0.03360 0.26549 D17 -2.91051 0.00559 0.00000 0.06471 0.06473 -2.84578 D18 -2.98642 -0.00303 0.00000 0.01704 0.01710 -2.96932 D19 0.15436 0.00274 0.00000 0.04823 0.04823 0.20259 D20 -1.15516 0.01900 0.00000 0.00489 0.00525 -1.14991 D21 1.60983 -0.00947 0.00000 -0.02289 -0.02367 1.58617 D22 -2.44419 0.00327 0.00000 0.04745 0.04798 -2.39621 D23 1.98723 0.01329 0.00000 -0.02601 -0.02568 1.96155 D24 -1.53096 -0.01518 0.00000 -0.05379 -0.05460 -1.58556 D25 0.69820 -0.00244 0.00000 0.01654 0.01705 0.71525 D26 1.02371 -0.00661 0.00000 0.00213 0.00194 1.02565 D27 -1.81225 0.00308 0.00000 -0.02759 -0.02750 -1.83975 D28 2.95617 -0.00679 0.00000 0.04310 0.04403 3.00020 D29 -1.57697 0.00444 0.00000 0.01004 0.00935 -1.56761 D30 1.87025 0.01413 0.00000 -0.01968 -0.02008 1.85018 D31 0.35550 0.00426 0.00000 0.05101 0.05145 0.40694 D32 2.92256 -0.00123 0.00000 0.02640 0.02620 2.94876 D33 0.08660 0.00846 0.00000 -0.00332 -0.00323 0.08337 D34 -1.42816 -0.00141 0.00000 0.06736 0.06829 -1.35986 D35 -0.26311 0.00201 0.00000 -0.00498 -0.00455 -0.26765 D36 2.67155 -0.01212 0.00000 0.01606 0.01619 2.68774 D37 -1.31482 -0.00959 0.00000 0.08259 0.08302 -1.23180 D38 -2.66592 0.01503 0.00000 0.01188 0.01211 -2.65382 D39 0.26873 0.00090 0.00000 0.03291 0.03284 0.30157 D40 2.56555 0.00343 0.00000 0.09945 0.09967 2.66522 D41 1.50379 0.00754 0.00000 0.00033 0.00045 1.50424 D42 -1.84473 -0.00659 0.00000 0.02137 0.02118 -1.82356 D43 0.45208 -0.00406 0.00000 0.08790 0.08801 0.54010 Item Value Threshold Converged? Maximum Force 0.068657 0.000450 NO RMS Force 0.015444 0.000300 NO Maximum Displacement 0.134519 0.001800 NO RMS Displacement 0.044306 0.001200 NO Predicted change in Energy=-8.856741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.296642 -0.702582 -0.163466 2 6 0 -0.735916 0.601373 -0.165635 3 6 0 0.637922 0.786245 -0.038134 4 6 0 1.642618 -0.125019 -0.178502 5 6 0 -0.603560 -1.522525 1.337190 6 6 0 0.721050 -1.267110 1.856606 7 1 0 0.895409 -1.430994 2.914835 8 1 0 -1.327913 -1.560293 2.156560 9 1 0 -2.355027 -0.647102 0.124032 10 1 0 -1.385285 1.475393 -0.179059 11 1 0 0.961737 1.799001 0.239046 12 1 0 2.159574 -0.333348 -1.104626 13 1 0 2.366996 0.033375 0.624204 14 1 0 -1.183404 -1.167730 -1.143618 15 1 0 1.505810 -1.665446 1.229655 16 1 0 -0.612887 -2.473386 0.773556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419407 0.000000 3 C 2.444351 1.392072 0.000000 4 C 2.995506 2.487013 1.363642 0.000000 5 C 1.845165 2.605176 2.960272 3.048879 0.000000 6 C 2.910406 3.115034 2.795213 2.509049 1.445552 7 H 3.848585 4.034976 3.701685 3.439859 2.178130 8 H 2.473694 3.227360 3.766620 4.041854 1.094294 9 H 1.098140 2.064974 3.322427 4.042928 2.303422 10 H 2.179834 1.088932 2.141997 3.424839 3.449292 11 H 3.394143 2.116626 1.098799 2.083218 3.832572 12 H 3.601048 3.184222 2.169405 1.080902 3.874470 13 H 3.818939 3.251850 1.998800 1.092770 3.428320 14 H 1.090818 2.070367 2.890906 3.163084 2.572256 15 H 3.274390 3.480034 2.893321 2.091540 2.116940 16 H 2.116902 3.217353 3.584488 3.392425 1.105399 6 7 8 9 10 6 C 0.000000 7 H 1.084946 0.000000 8 H 2.091453 2.352628 0.000000 9 H 3.584476 4.355273 2.453579 0.000000 10 H 4.012718 4.818800 3.830639 2.353136 0.000000 11 H 3.474977 4.194891 4.494909 4.122811 2.405836 12 H 3.422011 4.354194 4.929837 4.689313 4.085859 13 H 2.432944 3.091430 4.305838 4.796948 4.099300 14 H 3.555020 4.567473 3.326584 1.802967 2.820857 15 H 1.080550 1.807592 2.983320 4.143125 4.495306 16 H 2.099402 2.818974 1.804910 2.606193 4.134844 11 12 13 14 15 11 H 0.000000 12 H 2.790552 0.000000 13 H 2.289221 1.779427 0.000000 14 H 3.913423 3.445753 4.144054 0.000000 15 H 3.644134 2.766001 1.998551 3.621052 0.000000 16 H 4.584586 3.974151 3.896904 2.388678 2.312936 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 -0.380944 -1.421214 0.425122 2 6 0 0.774247 -1.168811 -0.360081 3 6 0 1.379126 0.084966 -0.354893 4 6 0 1.209003 1.115677 0.521585 5 6 0 -1.555534 -0.061645 0.004951 6 6 0 -1.145733 1.283963 -0.328252 7 1 0 -1.803260 1.878279 -0.953995 8 1 0 -2.342781 -0.394974 -0.678140 9 1 0 -0.927940 -2.277916 0.009466 10 1 0 1.147725 -1.930209 -1.043133 11 1 0 2.071209 0.286849 -1.184124 12 1 0 1.799595 1.268616 1.413863 13 1 0 1.147564 2.046402 -0.047733 14 1 0 -0.103126 -1.603727 1.464059 15 1 0 -0.756704 1.830188 0.519028 16 1 0 -1.913270 -0.101126 1.050117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2407981 3.6720167 2.3148040 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 140.7337850275 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993275 0.006193 -0.006301 0.115440 Ang= 13.30 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) = 0.243856866458 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 1.0114 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 -0.000368163 0.008586797 0.049323799 2 6 0.052975927 0.014517041 -0.000735078 3 6 -0.074271240 0.025029496 -0.019097487 4 6 0.034159179 0.015028623 0.033266903 5 6 0.009940056 0.003226254 -0.031325620 6 6 -0.027264065 -0.033940913 -0.049796250 7 1 0.002839577 0.028631278 0.009428091 8 1 -0.016199815 0.011676880 -0.001772496 9 1 -0.013190220 -0.006953430 0.001153070 10 1 -0.005216691 0.005446983 0.007171072 11 1 0.000551207 0.008289593 0.009953088 12 1 -0.014035694 -0.031529575 -0.011125423 13 1 0.021477502 0.000953890 0.005556733 14 1 0.012772436 -0.025675549 0.002208451 15 1 0.014793432 -0.010849465 -0.000990973 16 1 0.001036571 -0.012437901 -0.003217879 ------------------------------------------------------------------- Cartesian Forces: Max 0.074271240 RMS 0.022800899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049277909 RMS 0.012340186 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05380 -0.00842 -0.00108 0.00248 0.00541 Eigenvalues --- 0.00945 0.01291 0.01767 0.02096 0.02520 Eigenvalues --- 0.03429 0.03682 0.04389 0.04757 0.05380 Eigenvalues --- 0.05580 0.06270 0.06667 0.06986 0.07603 Eigenvalues --- 0.08329 0.08465 0.09385 0.11350 0.11990 Eigenvalues --- 0.12594 0.14169 0.15782 0.30475 0.38213 Eigenvalues --- 0.38853 0.38945 0.38995 0.39539 0.40867 Eigenvalues --- 0.42057 0.42119 0.42403 0.43618 0.47199 Eigenvalues --- 0.65773 0.84470 Eigenvectors required to have negative eigenvalues: R9 R2 D37 A27 D23 1 -0.57179 -0.56465 -0.17033 0.14780 0.14219 D41 A21 D40 D34 D20 1 0.14162 0.14064 -0.13898 -0.13799 0.11665 RFO step: Lambda0=3.370503445D-02 Lambda=-5.76963615D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.04191103 RMS(Int)= 0.00448355 Iteration 2 RMS(Cart)= 0.00628725 RMS(Int)= 0.00059287 Iteration 3 RMS(Cart)= 0.00000797 RMS(Int)= 0.00059284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68229 0.02575 0.00000 0.00347 0.00366 2.68595 R2 3.48686 -0.04520 0.00000 -0.10004 -0.10020 3.38666 R3 2.07518 0.01266 0.00000 0.01012 0.01012 2.08531 R4 2.06135 0.01029 0.00000 0.00884 0.00884 2.07019 R5 2.63063 -0.03501 0.00000 -0.00579 -0.00529 2.62534 R6 2.05778 0.00739 0.00000 0.00539 0.00539 2.06317 R7 2.57691 0.04928 0.00000 0.00554 0.00593 2.58284 R8 2.07643 0.01031 0.00000 0.00961 0.00961 2.08604 R9 4.74142 -0.01518 0.00000 0.24262 0.24240 4.98382 R10 2.04261 0.00890 0.00000 0.00205 0.00205 2.04466 R11 2.06504 0.01846 0.00000 0.00897 0.00897 2.07401 R12 2.73170 -0.01106 0.00000 -0.01933 -0.01977 2.71192 R13 2.06792 0.00899 0.00000 0.00903 0.00903 2.07694 R14 2.08890 0.01233 0.00000 0.01491 0.01491 2.10381 R15 2.05025 0.00533 0.00000 0.00383 0.00383 2.05408 R16 2.04194 0.01532 0.00000 0.00216 0.00216 2.04410 A1 1.83494 0.01279 0.00000 0.02720 0.02749 1.86243 A2 1.91211 0.00129 0.00000 0.00928 0.00905 1.92116 A3 1.92768 0.00916 0.00000 0.01425 0.01442 1.94210 A4 1.74320 -0.00093 0.00000 0.00441 0.00387 1.74707 A5 2.09705 -0.02588 0.00000 -0.05767 -0.05779 2.03926 A6 1.93568 0.00406 0.00000 0.00564 0.00515 1.94083 A7 2.10799 0.00404 0.00000 0.00283 0.00360 2.11159 A8 2.09647 -0.00302 0.00000 -0.00456 -0.00498 2.09149 A9 2.07494 -0.00122 0.00000 0.00048 0.00005 2.07500 A10 2.25100 -0.00826 0.00000 0.01060 0.01136 2.26235 A11 2.02233 0.00192 0.00000 -0.00833 -0.00888 2.01345 A12 2.00950 0.00621 0.00000 -0.00301 -0.00357 2.00593 A13 1.52085 0.00279 0.00000 -0.05292 -0.05258 1.46827 A14 2.17653 0.01453 0.00000 0.05706 0.05540 2.23193 A15 1.89222 0.00646 0.00000 0.00614 0.00475 1.89697 A16 2.47010 -0.02700 0.00000 -0.02071 -0.02002 2.45008 A17 1.28038 0.01285 0.00000 -0.01062 -0.01010 1.27028 A18 1.91801 -0.00705 0.00000 0.00316 0.00210 1.92012 A19 2.16266 -0.00382 0.00000 0.01058 0.00978 2.17244 A20 1.95591 -0.01432 0.00000 -0.02595 -0.02552 1.93039 A21 1.53518 0.00695 0.00000 0.00925 0.00936 1.54454 A22 1.92155 0.01357 0.00000 0.01414 0.01442 1.93597 A23 1.92084 -0.00281 0.00000 -0.00927 -0.00919 1.91164 A24 1.92465 -0.00083 0.00000 -0.00095 -0.00096 1.92369 A25 1.69668 0.01055 0.00000 -0.01603 -0.01580 1.68087 A26 2.49953 -0.02041 0.00000 0.01258 0.01214 2.51167 A27 0.96482 0.00477 0.00000 -0.07370 -0.07231 0.89251 A28 2.06127 0.00740 0.00000 0.00975 0.00949 2.07076 A29 1.97347 0.00676 0.00000 0.01881 0.01576 1.98923 A30 1.97526 -0.00834 0.00000 0.02041 0.02100 1.99626 D1 0.89344 -0.00587 0.00000 0.02941 0.02949 0.92293 D2 -2.15379 -0.00334 0.00000 0.04486 0.04485 -2.10894 D3 2.75290 -0.00065 0.00000 0.05026 0.05039 2.80329 D4 -0.29434 0.00188 0.00000 0.06571 0.06575 -0.22858 D5 -1.39310 0.01134 0.00000 0.07291 0.07295 -1.32015 D6 1.84285 0.01387 0.00000 0.08836 0.08830 1.93116 D7 -0.58155 -0.00038 0.00000 0.00471 0.00498 -0.57657 D8 1.79198 -0.00128 0.00000 0.00710 0.00731 1.79929 D9 -2.55247 -0.00095 0.00000 0.00690 0.00708 -2.54539 D10 -2.56285 -0.00537 0.00000 -0.01532 -0.01519 -2.57804 D11 -0.18932 -0.00627 0.00000 -0.01293 -0.01286 -0.20218 D12 1.74942 -0.00594 0.00000 -0.01314 -0.01309 1.73633 D13 1.60264 0.00457 0.00000 0.00612 0.00599 1.60863 D14 -2.30701 0.00367 0.00000 0.00851 0.00832 -2.29869 D15 -0.36828 0.00400 0.00000 0.00830 0.00809 -0.36019 D16 0.26549 -0.00025 0.00000 0.03393 0.03395 0.29943 D17 -2.84578 0.00502 0.00000 0.06525 0.06514 -2.78064 D18 -2.96932 -0.00285 0.00000 0.01839 0.01846 -2.95086 D19 0.20259 0.00242 0.00000 0.04972 0.04965 0.25225 D20 -1.14991 0.01613 0.00000 0.00638 0.00672 -1.14319 D21 1.58617 -0.00955 0.00000 -0.03531 -0.03642 1.54975 D22 -2.39621 0.00246 0.00000 0.03820 0.03866 -2.35754 D23 1.96155 0.01083 0.00000 -0.02483 -0.02444 1.93711 D24 -1.58556 -0.01485 0.00000 -0.06653 -0.06758 -1.65314 D25 0.71525 -0.00284 0.00000 0.00699 0.00750 0.72275 D26 1.02565 -0.00513 0.00000 0.00258 0.00247 1.02811 D27 -1.83975 0.00393 0.00000 -0.02988 -0.02968 -1.86943 D28 3.00020 -0.00498 0.00000 0.04855 0.04981 3.05001 D29 -1.56761 0.00451 0.00000 0.02185 0.02085 -1.54676 D30 1.85018 0.01357 0.00000 -0.01061 -0.01130 1.83888 D31 0.40694 0.00467 0.00000 0.06782 0.06819 0.47514 D32 2.94876 -0.00135 0.00000 0.02862 0.02819 2.97696 D33 0.08337 0.00771 0.00000 -0.00384 -0.00396 0.07941 D34 -1.35986 -0.00120 0.00000 0.07459 0.07553 -1.28433 D35 -0.26765 0.00147 0.00000 -0.00544 -0.00498 -0.27264 D36 2.68774 -0.01044 0.00000 0.01833 0.01831 2.70604 D37 -1.23180 -0.00734 0.00000 0.08491 0.08513 -1.14667 D38 -2.65382 0.01250 0.00000 0.00701 0.00736 -2.64646 D39 0.30157 0.00059 0.00000 0.03077 0.03065 0.33222 D40 2.66522 0.00369 0.00000 0.09736 0.09747 2.76269 D41 1.50424 0.00648 0.00000 0.00500 0.00521 1.50945 D42 -1.82356 -0.00543 0.00000 0.02877 0.02850 -1.79506 D43 0.54010 -0.00233 0.00000 0.09535 0.09532 0.63542 Item Value Threshold Converged? Maximum Force 0.049278 0.000450 NO RMS Force 0.012340 0.000300 NO Maximum Displacement 0.133187 0.001800 NO RMS Displacement 0.045237 0.001200 NO Predicted change in Energy=-8.167122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275541 -0.709513 -0.127442 2 6 0 -0.721679 0.599275 -0.150465 3 6 0 0.650296 0.797037 -0.057467 4 6 0 1.673570 -0.088585 -0.248981 5 6 0 -0.627569 -1.517589 1.335064 6 6 0 0.678401 -1.282616 1.881604 7 1 0 0.842501 -1.472213 2.939260 8 1 0 -1.386358 -1.545649 2.129676 9 1 0 -2.346259 -0.663111 0.135452 10 1 0 -1.381905 1.468731 -0.138636 11 1 0 0.961724 1.804211 0.269907 12 1 0 2.185024 -0.323082 -1.173166 13 1 0 2.402021 0.034860 0.562600 14 1 0 -1.124246 -1.222021 -1.083768 15 1 0 1.487749 -1.603468 1.239681 16 1 0 -0.627246 -2.476415 0.769326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421345 0.000000 3 C 2.446107 1.389271 0.000000 4 C 3.016220 2.494008 1.366782 0.000000 5 C 1.792143 2.587811 2.988240 3.137913 0.000000 6 C 2.860525 3.103392 2.843544 2.637322 1.435088 7 H 3.804270 4.035359 3.763883 3.573512 2.176376 8 H 2.409561 3.200241 3.797333 4.140557 1.099071 9 H 1.103496 2.077169 3.338951 4.078835 2.263425 10 H 2.180869 1.091784 2.141869 3.431230 3.414516 11 H 3.388517 2.112446 1.103884 2.087737 3.833375 12 H 3.635708 3.216455 2.203371 1.081985 3.953321 13 H 3.815063 3.253386 2.008466 1.097517 3.490733 14 H 1.095497 2.085722 2.877306 3.131984 2.486925 15 H 3.209977 3.415575 2.854181 2.132022 2.119209 16 H 2.084807 3.211667 3.609874 3.468781 1.113287 6 7 8 9 10 6 C 0.000000 7 H 1.086974 0.000000 8 H 2.096177 2.372474 0.000000 9 H 3.547027 4.322519 2.382689 0.000000 10 H 3.986996 4.803184 3.772498 2.355813 0.000000 11 H 3.493756 4.227838 4.493750 4.128984 2.402509 12 H 3.538678 4.476039 5.015796 4.728702 4.123570 13 H 2.538972 3.217435 4.393808 4.818275 4.106801 14 H 3.470827 4.485025 3.240318 1.814441 2.863532 15 H 1.081691 1.822675 3.009307 4.099172 4.424148 16 H 2.089745 2.806634 1.814698 2.577765 4.118020 11 12 13 14 15 11 H 0.000000 12 H 2.846805 0.000000 13 H 2.300157 1.785524 0.000000 14 H 3.916859 3.430357 4.089601 0.000000 15 H 3.581821 2.819116 1.994606 3.516594 0.000000 16 H 4.593256 4.039676 3.940266 2.292263 2.335910 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 -0.527560 -1.336703 0.431699 2 6 0 0.644752 -1.222686 -0.363854 3 6 0 1.395085 -0.053475 -0.368425 4 6 0 1.394863 0.985840 0.519223 5 6 0 -1.564645 0.067239 0.025279 6 6 0 -1.069839 1.363941 -0.339701 7 1 0 -1.699211 2.010079 -0.946255 8 1 0 -2.388354 -0.238653 -0.634940 9 1 0 -1.160558 -2.159587 0.057692 10 1 0 0.908974 -2.021689 -1.059393 11 1 0 2.052161 0.083253 -1.244848 12 1 0 1.990792 1.093890 1.415819 13 1 0 1.387734 1.928427 -0.042935 14 1 0 -0.278200 -1.477814 1.489064 15 1 0 -0.542709 1.873147 0.455849 16 1 0 -1.906572 0.084014 1.084624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3318239 3.5324034 2.2943103 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 140.5482711520 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998782 0.004793 -0.006991 0.048617 Ang= 5.66 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) = 0.235861806686 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.0111 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 -0.000027798 0.007837720 0.044358707 2 6 0.040273683 0.011267814 -0.004191968 3 6 -0.055567279 0.017608881 -0.016101286 4 6 0.030157866 0.019373568 0.028257443 5 6 0.004095533 0.001554284 -0.030130674 6 6 -0.021710233 -0.032405640 -0.040276032 7 1 0.001788612 0.026225548 0.008302729 8 1 -0.012244589 0.009647578 -0.001838317 9 1 -0.010205457 -0.005489531 -0.001293723 10 1 -0.003820681 0.003785640 0.007372330 11 1 0.000430976 0.004855042 0.009804166 12 1 -0.016623192 -0.027585250 -0.009658295 13 1 0.017985395 0.000600945 0.002758629 14 1 0.010684385 -0.020537119 0.003738552 15 1 0.013566861 -0.006314112 -0.000092734 16 1 0.001215917 -0.010425367 -0.001009525 ------------------------------------------------------------------- Cartesian Forces: Max 0.055567279 RMS 0.018984154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039135099 RMS 0.009886885 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05183 -0.00812 -0.00134 0.00234 0.00553 Eigenvalues --- 0.00943 0.01299 0.01766 0.02086 0.02514 Eigenvalues --- 0.03405 0.03696 0.04376 0.04766 0.05391 Eigenvalues --- 0.05545 0.06240 0.06581 0.06929 0.07413 Eigenvalues --- 0.08390 0.08470 0.09303 0.11337 0.11900 Eigenvalues --- 0.12558 0.14079 0.15687 0.30503 0.38217 Eigenvalues --- 0.38853 0.38946 0.38994 0.39513 0.40864 Eigenvalues --- 0.42056 0.42118 0.42402 0.43627 0.47163 Eigenvalues --- 0.65677 0.84265 Eigenvectors required to have negative eigenvalues: R2 R9 D37 A21 D41 1 -0.59074 -0.56109 -0.16683 0.14265 0.13840 A27 D34 D23 D40 D20 1 0.13814 -0.13712 0.13705 -0.13282 0.11538 RFO step: Lambda0=2.672566115D-02 Lambda=-4.70782280D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.04149777 RMS(Int)= 0.00526225 Iteration 2 RMS(Cart)= 0.00743737 RMS(Int)= 0.00069052 Iteration 3 RMS(Cart)= 0.00001067 RMS(Int)= 0.00069048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68595 0.01965 0.00000 0.00366 0.00398 2.68993 R2 3.38666 -0.03914 0.00000 -0.09318 -0.09343 3.29323 R3 2.08531 0.00936 0.00000 0.00916 0.00916 2.09446 R4 2.07019 0.00782 0.00000 0.00937 0.00937 2.07956 R5 2.62534 -0.02631 0.00000 -0.00274 -0.00212 2.62322 R6 2.06317 0.00541 0.00000 0.00445 0.00445 2.06762 R7 2.58284 0.03491 0.00000 0.00170 0.00209 2.58493 R8 2.08604 0.00746 0.00000 0.00840 0.00840 2.09444 R9 4.98382 -0.01118 0.00000 0.25001 0.24982 5.23364 R10 2.04466 0.00637 0.00000 0.00131 0.00131 2.04597 R11 2.07401 0.01404 0.00000 0.00755 0.00755 2.08155 R12 2.71192 -0.00685 0.00000 -0.01188 -0.01249 2.69944 R13 2.07694 0.00688 0.00000 0.00865 0.00865 2.08559 R14 2.10381 0.00949 0.00000 0.01367 0.01367 2.11748 R15 2.05408 0.00377 0.00000 0.00248 0.00248 2.05656 R16 2.04410 0.01208 0.00000 0.00186 0.00186 2.04596 A1 1.86243 0.01157 0.00000 0.02815 0.02841 1.89084 A2 1.92116 0.00074 0.00000 0.00572 0.00541 1.92657 A3 1.94210 0.00714 0.00000 0.00515 0.00529 1.94739 A4 1.74707 -0.00057 0.00000 0.00771 0.00724 1.75431 A5 2.03926 -0.02154 0.00000 -0.04486 -0.04489 1.99436 A6 1.94083 0.00259 0.00000 0.00040 0.00027 1.94111 A7 2.11159 0.00358 0.00000 0.00590 0.00687 2.11846 A8 2.09149 -0.00281 0.00000 -0.00607 -0.00658 2.08491 A9 2.07500 -0.00096 0.00000 -0.00106 -0.00157 2.07342 A10 2.26235 -0.00625 0.00000 0.01367 0.01433 2.27669 A11 2.01345 0.00162 0.00000 -0.00983 -0.01029 2.00316 A12 2.00593 0.00440 0.00000 -0.00522 -0.00571 2.00022 A13 1.46827 0.00245 0.00000 -0.05299 -0.05280 1.41547 A14 2.23193 0.01056 0.00000 0.05290 0.05028 2.28221 A15 1.89697 0.00568 0.00000 0.00712 0.00621 1.90317 A16 2.45008 -0.02227 0.00000 -0.02719 -0.02617 2.42392 A17 1.27028 0.01169 0.00000 0.00415 0.00473 1.27501 A18 1.92012 -0.00612 0.00000 0.00049 -0.00031 1.91981 A19 2.17244 -0.00451 0.00000 0.00461 0.00365 2.17608 A20 1.93039 -0.01058 0.00000 -0.01496 -0.01450 1.91589 A21 1.54454 0.00696 0.00000 0.01756 0.01778 1.56232 A22 1.93597 0.01091 0.00000 0.00841 0.00871 1.94468 A23 1.91164 -0.00266 0.00000 -0.01252 -0.01244 1.89920 A24 1.92369 -0.00084 0.00000 -0.00326 -0.00327 1.92041 A25 1.68087 0.00863 0.00000 -0.01462 -0.01426 1.66661 A26 2.51167 -0.01672 0.00000 0.01367 0.01300 2.52467 A27 0.89251 0.00337 0.00000 -0.07409 -0.07268 0.81983 A28 2.07076 0.00624 0.00000 0.00710 0.00684 2.07760 A29 1.98923 0.00654 0.00000 0.01452 0.01130 2.00053 A30 1.99626 -0.00790 0.00000 0.02183 0.02278 2.01903 D1 0.92293 -0.00445 0.00000 0.03237 0.03255 0.95548 D2 -2.10894 -0.00230 0.00000 0.04556 0.04555 -2.06339 D3 2.80329 0.00076 0.00000 0.05720 0.05743 2.86072 D4 -0.22858 0.00292 0.00000 0.07039 0.07044 -0.15814 D5 -1.32015 0.00960 0.00000 0.06538 0.06544 -1.25471 D6 1.93116 0.01176 0.00000 0.07858 0.07845 2.00961 D7 -0.57657 0.00033 0.00000 0.00873 0.00901 -0.56757 D8 1.79929 -0.00090 0.00000 0.00854 0.00875 1.80804 D9 -2.54539 -0.00030 0.00000 0.01019 0.01034 -2.53505 D10 -2.57804 -0.00411 0.00000 -0.01011 -0.01006 -2.58811 D11 -0.20218 -0.00534 0.00000 -0.01030 -0.01032 -0.21250 D12 1.73633 -0.00474 0.00000 -0.00866 -0.00873 1.72760 D13 1.60863 0.00387 0.00000 0.00651 0.00649 1.61512 D14 -2.29869 0.00264 0.00000 0.00632 0.00623 -2.29246 D15 -0.36019 0.00324 0.00000 0.00796 0.00782 -0.35236 D16 0.29943 -0.00038 0.00000 0.03140 0.03134 0.33077 D17 -2.78064 0.00429 0.00000 0.06069 0.06041 -2.72024 D18 -2.95086 -0.00263 0.00000 0.01801 0.01810 -2.93276 D19 0.25225 0.00204 0.00000 0.04730 0.04717 0.29942 D20 -1.14319 0.01367 0.00000 0.00771 0.00797 -1.13522 D21 1.54975 -0.00959 0.00000 -0.05396 -0.05546 1.49429 D22 -2.35754 0.00139 0.00000 0.02606 0.02642 -2.33112 D23 1.93711 0.00894 0.00000 -0.02161 -0.02119 1.91591 D24 -1.65314 -0.01433 0.00000 -0.08329 -0.08462 -1.73776 D25 0.72275 -0.00335 0.00000 -0.00327 -0.00274 0.72001 D26 1.02811 -0.00380 0.00000 0.00422 0.00426 1.03237 D27 -1.86943 0.00446 0.00000 -0.03190 -0.03147 -1.90090 D28 3.05001 -0.00338 0.00000 0.05540 0.05704 3.10705 D29 -1.54676 0.00462 0.00000 0.03866 0.03719 -1.50957 D30 1.83888 0.01288 0.00000 0.00254 0.00147 1.84035 D31 0.47514 0.00503 0.00000 0.08984 0.08997 0.56511 D32 2.97696 -0.00135 0.00000 0.03072 0.03007 3.00703 D33 0.07941 0.00691 0.00000 -0.00540 -0.00565 0.07376 D34 -1.28433 -0.00094 0.00000 0.08190 0.08286 -1.20147 D35 -0.27264 0.00093 0.00000 -0.00722 -0.00672 -0.27936 D36 2.70604 -0.00886 0.00000 0.01907 0.01890 2.72495 D37 -1.14667 -0.00555 0.00000 0.08604 0.08601 -1.06066 D38 -2.64646 0.01003 0.00000 0.00150 0.00201 -2.64445 D39 0.33222 0.00025 0.00000 0.02779 0.02764 0.35986 D40 2.76269 0.00355 0.00000 0.09476 0.09475 2.85744 D41 1.50945 0.00572 0.00000 0.00848 0.00881 1.51826 D42 -1.79506 -0.00407 0.00000 0.03477 0.03443 -1.76062 D43 0.63542 -0.00076 0.00000 0.10174 0.10154 0.73696 Item Value Threshold Converged? Maximum Force 0.039135 0.000450 NO RMS Force 0.009887 0.000300 NO Maximum Displacement 0.133618 0.001800 NO RMS Displacement 0.045718 0.001200 NO Predicted change in Energy=-7.403275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.255191 -0.717534 -0.092611 2 6 0 -0.705158 0.594684 -0.134552 3 6 0 0.665593 0.806035 -0.076831 4 6 0 1.706132 -0.048450 -0.318177 5 6 0 -0.655420 -1.518069 1.334423 6 6 0 0.633717 -1.297534 1.908921 7 1 0 0.785559 -1.513745 2.964649 8 1 0 -1.442542 -1.542174 2.107661 9 1 0 -2.338137 -0.674969 0.139423 10 1 0 -1.373900 1.459857 -0.097134 11 1 0 0.966116 1.804827 0.297994 12 1 0 2.202216 -0.314765 -1.242932 13 1 0 2.446197 0.048594 0.491892 14 1 0 -1.069822 -1.264179 -1.029534 15 1 0 1.464754 -1.535379 1.257007 16 1 0 -0.639631 -2.487346 0.772447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423450 0.000000 3 C 2.451718 1.388150 0.000000 4 C 3.044337 2.502331 1.367887 0.000000 5 C 1.742701 2.573730 3.022941 3.235398 0.000000 6 C 2.812561 3.090123 2.892962 2.769522 1.428481 7 H 3.761044 4.033951 3.827058 3.710996 2.175794 8 H 2.357186 3.183931 3.838010 4.246181 1.103648 9 H 1.108343 2.086552 3.355969 4.118014 2.229434 10 H 2.180629 1.094138 2.141828 3.436633 3.381362 11 H 3.383649 2.108246 1.108329 2.088523 3.839948 12 H 3.665941 3.241671 2.230963 1.082679 4.031970 13 H 3.824770 3.259093 2.016857 1.101510 3.575516 14 H 1.100458 2.095076 2.864454 3.112868 2.413396 15 H 3.144589 3.343969 2.810694 2.179547 2.121658 16 H 2.063849 3.213386 3.642971 3.555317 1.120520 6 7 8 9 10 6 C 0.000000 7 H 1.088286 0.000000 8 H 2.100047 2.387399 0.000000 9 H 3.514345 4.294523 2.329827 0.000000 10 H 3.957017 4.783314 3.725322 2.354399 0.000000 11 H 3.511442 4.261053 4.503215 4.134322 2.398084 12 H 3.655161 4.598718 5.100712 4.759774 4.153401 13 H 2.665542 3.363502 4.501504 4.851559 4.114821 14 H 3.396715 4.411148 3.171465 1.822704 2.895204 15 H 1.082675 1.837884 3.029197 4.056017 4.343167 16 H 2.080538 2.790129 1.822310 2.563269 4.108008 11 12 13 14 15 11 H 0.000000 12 H 2.897424 0.000000 13 H 2.304906 1.789182 0.000000 14 H 3.914866 3.413672 4.049753 0.000000 15 H 3.510744 2.878097 2.014349 3.424310 0.000000 16 H 4.607199 4.105844 4.004002 2.219986 2.359974 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 -0.599569 -1.271236 0.435535 2 6 0 0.574190 -1.232348 -0.368821 3 6 0 1.406366 -0.121349 -0.379881 4 6 0 1.526373 0.906394 0.514802 5 6 0 -1.576615 0.118587 0.047232 6 6 0 -1.060150 1.390131 -0.348996 7 1 0 -1.690747 2.057720 -0.932982 8 1 0 -2.425411 -0.187526 -0.588283 9 1 0 -1.269305 -2.088888 0.101887 10 1 0 0.767694 -2.042912 -1.077822 11 1 0 2.018044 -0.008384 -1.297205 12 1 0 2.112564 0.989701 1.421243 13 1 0 1.544584 1.860924 -0.034622 14 1 0 -0.354892 -1.367831 1.504090 15 1 0 -0.425284 1.868134 0.386290 16 1 0 -1.900816 0.177980 1.118181 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4412418 3.3801197 2.2658185 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 140.3211289086 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.003297 -0.007033 0.023691 Ang= 2.86 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) = 0.228728970335 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0107 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 0.000322419 0.006907967 0.039008517 2 6 0.030141990 0.008877690 -0.006418965 3 6 -0.041149617 0.011990590 -0.013236040 4 6 0.026895710 0.020895695 0.024584496 5 6 0.000124870 0.000156487 -0.028254978 6 6 -0.017305685 -0.030494692 -0.032778667 7 1 0.001042853 0.023825586 0.007389582 8 1 -0.009017925 0.007716401 -0.001674271 9 1 -0.007659345 -0.004287634 -0.003016029 10 1 -0.002584047 0.002574676 0.007213966 11 1 0.000344654 0.002219177 0.009265327 12 1 -0.018517500 -0.024088401 -0.008330201 13 1 0.015232825 0.000966090 0.000312911 14 1 0.008502791 -0.016076121 0.004272855 15 1 0.012537541 -0.002594090 0.000871073 16 1 0.001088467 -0.008589423 0.000790425 ------------------------------------------------------------------- Cartesian Forces: Max 0.041149617 RMS 0.016008607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032917828 RMS 0.007926544 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04953 -0.00623 -0.00149 0.00203 0.00588 Eigenvalues --- 0.00942 0.01306 0.01760 0.02072 0.02499 Eigenvalues --- 0.03382 0.03698 0.04356 0.04724 0.05386 Eigenvalues --- 0.05512 0.06201 0.06476 0.06864 0.07180 Eigenvalues --- 0.08369 0.08513 0.09204 0.11325 0.11807 Eigenvalues --- 0.12520 0.13985 0.15596 0.30549 0.38225 Eigenvalues --- 0.38853 0.38946 0.38993 0.39488 0.40860 Eigenvalues --- 0.42058 0.42120 0.42403 0.43648 0.47127 Eigenvalues --- 0.65572 0.84026 Eigenvectors required to have negative eigenvalues: R2 R9 D37 A21 D41 1 -0.62887 -0.53704 -0.16076 0.14867 0.13654 D23 D34 A27 D40 A1 1 0.13260 -0.13080 0.12672 -0.12605 0.11678 RFO step: Lambda0=2.075382968D-02 Lambda=-3.93659452D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.04985520 RMS(Int)= 0.00358278 Iteration 2 RMS(Cart)= 0.00287199 RMS(Int)= 0.00189800 Iteration 3 RMS(Cart)= 0.00001623 RMS(Int)= 0.00189795 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00189795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68993 0.01489 0.00000 -0.01037 -0.00947 2.68046 R2 3.29323 -0.03292 0.00000 0.19646 0.19487 3.48810 R3 2.09446 0.00669 0.00000 0.00183 0.00183 2.09629 R4 2.07956 0.00578 0.00000 0.00312 0.00312 2.08269 R5 2.62322 -0.01966 0.00000 -0.00162 -0.00090 2.62232 R6 2.06762 0.00386 0.00000 0.00657 0.00657 2.07419 R7 2.58493 0.02408 0.00000 0.00189 0.00141 2.58635 R8 2.09444 0.00523 0.00000 0.00551 0.00551 2.09995 R9 5.23364 -0.00825 0.00000 0.07276 0.07390 5.30754 R10 2.04597 0.00456 0.00000 0.00113 0.00113 2.04710 R11 2.08155 0.01055 0.00000 0.00754 0.00754 2.08909 R12 2.69944 -0.00351 0.00000 -0.04622 -0.04757 2.65187 R13 2.08559 0.00509 0.00000 0.00376 0.00376 2.08936 R14 2.11748 0.00705 0.00000 0.00141 0.00141 2.11889 R15 2.05656 0.00258 0.00000 0.00302 0.00302 2.05958 R16 2.04596 0.00967 0.00000 0.00868 0.00868 2.05464 A1 1.89084 0.01030 0.00000 -0.02960 -0.03088 1.85996 A2 1.92657 0.00022 0.00000 0.02691 0.02627 1.95284 A3 1.94739 0.00541 0.00000 0.05102 0.04985 1.99723 A4 1.75431 -0.00026 0.00000 -0.01129 -0.01098 1.74333 A5 1.99436 -0.01754 0.00000 -0.05609 -0.05472 1.93964 A6 1.94111 0.00158 0.00000 0.01318 0.01095 1.95206 A7 2.11846 0.00318 0.00000 0.01092 0.01099 2.12945 A8 2.08491 -0.00249 0.00000 -0.00744 -0.00767 2.07723 A9 2.07342 -0.00086 0.00000 -0.00724 -0.00749 2.06593 A10 2.27669 -0.00467 0.00000 -0.00203 -0.00509 2.27160 A11 2.00316 0.00132 0.00000 -0.00742 -0.00629 1.99688 A12 2.00022 0.00307 0.00000 0.00560 0.00644 2.00666 A13 1.41547 0.00213 0.00000 -0.00160 -0.00222 1.41325 A14 2.28221 0.00695 0.00000 0.03434 0.02325 2.30546 A15 1.90317 0.00502 0.00000 0.02763 0.02797 1.93114 A16 2.42392 -0.01823 0.00000 -0.11163 -0.11003 2.31389 A17 1.27501 0.01089 0.00000 0.05396 0.05487 1.32989 A18 1.91981 -0.00501 0.00000 0.00293 0.00650 1.92631 A19 2.17608 -0.00499 0.00000 -0.04009 -0.04132 2.13476 A20 1.91589 -0.00747 0.00000 -0.01956 -0.01916 1.89674 A21 1.56232 0.00677 0.00000 -0.04139 -0.03961 1.52271 A22 1.94468 0.00866 0.00000 0.04486 0.04434 1.98901 A23 1.89920 -0.00236 0.00000 0.03055 0.02884 1.92804 A24 1.92041 -0.00086 0.00000 0.01963 0.01754 1.93796 A25 1.66661 0.00699 0.00000 0.03353 0.03379 1.70041 A26 2.52467 -0.01353 0.00000 -0.06812 -0.06733 2.45735 A27 0.81983 0.00230 0.00000 -0.02442 -0.02468 0.79515 A28 2.07760 0.00522 0.00000 0.02574 0.02312 2.10072 A29 2.00053 0.00609 0.00000 0.03696 0.03741 2.03794 A30 2.01903 -0.00734 0.00000 -0.01267 -0.01361 2.00543 D1 0.95548 -0.00321 0.00000 0.05030 0.05113 1.00660 D2 -2.06339 -0.00148 0.00000 0.08669 0.08672 -1.97667 D3 2.86072 0.00184 0.00000 0.03496 0.03456 2.89529 D4 -0.15814 0.00356 0.00000 0.07135 0.07016 -0.08799 D5 -1.25471 0.00793 0.00000 0.10830 0.11016 -1.14455 D6 2.00961 0.00965 0.00000 0.14469 0.14575 2.15536 D7 -0.56757 0.00079 0.00000 -0.07706 -0.07681 -0.64438 D8 1.80804 -0.00062 0.00000 -0.07569 -0.07632 1.73171 D9 -2.53505 0.00008 0.00000 -0.07303 -0.07405 -2.60909 D10 -2.58811 -0.00311 0.00000 -0.09107 -0.09012 -2.67822 D11 -0.21250 -0.00451 0.00000 -0.08970 -0.08963 -0.30213 D12 1.72760 -0.00382 0.00000 -0.08704 -0.08735 1.64025 D13 1.61512 0.00331 0.00000 -0.07373 -0.07284 1.54228 D14 -2.29246 0.00190 0.00000 -0.07236 -0.07235 -2.36481 D15 -0.35236 0.00260 0.00000 -0.06970 -0.07007 -0.42243 D16 0.33077 -0.00060 0.00000 -0.01856 -0.01873 0.31204 D17 -2.72024 0.00337 0.00000 0.03701 0.03555 -2.68469 D18 -2.93276 -0.00243 0.00000 -0.05474 -0.05413 -2.98688 D19 0.29942 0.00154 0.00000 0.00083 0.00015 0.29957 D20 -1.13522 0.01142 0.00000 -0.00362 -0.00381 -1.13902 D21 1.49429 -0.00968 0.00000 -0.16451 -0.16838 1.32591 D22 -2.33112 0.00004 0.00000 -0.05393 -0.05506 -2.38618 D23 1.91591 0.00739 0.00000 -0.05966 -0.05886 1.85705 D24 -1.73776 -0.01371 0.00000 -0.22055 -0.22343 -1.96120 D25 0.72001 -0.00399 0.00000 -0.10997 -0.11012 0.60989 D26 1.03237 -0.00265 0.00000 -0.02053 -0.02001 1.01236 D27 -1.90090 0.00473 0.00000 0.03266 0.03227 -1.86863 D28 3.10705 -0.00197 0.00000 0.00812 0.00927 3.11632 D29 -1.50957 0.00464 0.00000 0.06748 0.06320 -1.44637 D30 1.84035 0.01202 0.00000 0.12068 0.11548 1.95583 D31 0.56511 0.00533 0.00000 0.09613 0.09248 0.65759 D32 3.00703 -0.00131 0.00000 -0.00606 -0.00508 3.00195 D33 0.07376 0.00607 0.00000 0.04714 0.04720 0.12097 D34 -1.20147 -0.00063 0.00000 0.02259 0.02421 -1.17727 D35 -0.27936 0.00045 0.00000 0.06574 0.06491 -0.21445 D36 2.72495 -0.00741 0.00000 0.01573 0.01230 2.73725 D37 -1.06066 -0.00407 0.00000 0.08722 0.08658 -0.97408 D38 -2.64445 0.00786 0.00000 0.08853 0.08980 -2.55465 D39 0.35986 0.00001 0.00000 0.03852 0.03719 0.39704 D40 2.85744 0.00334 0.00000 0.11001 0.11146 2.96890 D41 1.51826 0.00498 0.00000 0.01484 0.01438 1.53263 D42 -1.76062 -0.00288 0.00000 -0.03517 -0.03824 -1.79886 D43 0.73696 0.00045 0.00000 0.03632 0.03604 0.77300 Item Value Threshold Converged? Maximum Force 0.032918 0.000450 NO RMS Force 0.007927 0.000300 NO Maximum Displacement 0.185956 0.001800 NO RMS Displacement 0.050418 0.001200 NO Predicted change in Energy=-1.079677D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.249949 -0.704944 -0.153077 2 6 0 -0.702026 0.603338 -0.140745 3 6 0 0.665723 0.827321 -0.071972 4 6 0 1.712214 -0.016671 -0.328288 5 6 0 -0.660172 -1.537117 1.385337 6 6 0 0.626072 -1.327307 1.905747 7 1 0 0.828929 -1.505354 2.961679 8 1 0 -1.464082 -1.491424 2.143017 9 1 0 -2.342124 -0.697754 0.041019 10 1 0 -1.377128 1.462329 -0.035255 11 1 0 0.949283 1.803136 0.377742 12 1 0 2.142192 -0.380006 -1.253814 13 1 0 2.495310 0.087351 0.445059 14 1 0 -0.996256 -1.297014 -1.047359 15 1 0 1.462132 -1.524777 1.239290 16 1 0 -0.699635 -2.501254 0.814266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418441 0.000000 3 C 2.454427 1.387672 0.000000 4 C 3.046117 2.499628 1.368636 0.000000 5 C 1.845824 2.629111 3.077712 3.297951 0.000000 6 C 2.854041 3.111168 2.924955 2.808627 1.403308 7 H 3.829373 4.051597 3.830279 3.717560 2.168706 8 H 2.436484 3.191289 3.849522 4.286153 1.105639 9 H 1.109311 2.101381 3.374280 4.127702 2.310991 10 H 2.174196 1.097614 2.139585 3.437637 3.395406 11 H 3.377700 2.105983 1.111244 2.095767 3.842249 12 H 3.581037 3.208655 2.243736 1.083278 4.019610 13 H 3.874592 3.291256 2.040163 1.105498 3.671524 14 H 1.102110 2.125996 2.868162 3.080934 2.467511 15 H 3.156929 3.334209 2.808209 2.189572 2.127360 16 H 2.113132 3.248160 3.705270 3.646313 1.121268 6 7 8 9 10 6 C 0.000000 7 H 1.089882 0.000000 8 H 2.109971 2.434811 0.000000 9 H 3.561424 4.386120 2.412315 0.000000 10 H 3.944917 4.759773 3.671115 2.367064 0.000000 11 H 3.498419 4.199681 4.449119 4.147432 2.387238 12 H 3.630265 4.556473 5.077295 4.678317 4.155081 13 H 2.762050 3.412757 4.588287 4.917358 4.137275 14 H 3.369526 4.409886 3.230349 1.831677 2.963678 15 H 1.087270 1.835196 3.062771 4.073351 4.313776 16 H 2.080141 2.817749 1.835679 2.558963 4.109827 11 12 13 14 15 11 H 0.000000 12 H 2.975082 0.000000 13 H 2.310551 1.797021 0.000000 14 H 3.927717 3.276184 4.041635 0.000000 15 H 3.475670 2.826402 2.072973 3.365162 0.000000 16 H 4.630039 4.105195 4.128543 2.236924 2.409853 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 -0.523239 -1.315355 0.458281 2 6 0 0.616855 -1.213121 -0.379400 3 6 0 1.418068 -0.080244 -0.396143 4 6 0 1.525531 0.938199 0.511816 5 6 0 -1.625920 0.098959 0.021387 6 6 0 -1.123779 1.364807 -0.317372 7 1 0 -1.720949 2.052109 -0.916408 8 1 0 -2.418025 -0.266423 -0.657953 9 1 0 -1.176267 -2.163227 0.166324 10 1 0 0.789735 -1.985459 -1.139903 11 1 0 1.962908 0.082895 -1.350815 12 1 0 2.010007 1.000950 1.478685 13 1 0 1.564262 1.916174 -0.002180 14 1 0 -0.297077 -1.324423 1.536898 15 1 0 -0.466635 1.840640 0.406438 16 1 0 -1.973061 0.087294 1.087501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3894747 3.2953047 2.2289591 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 139.7341211647 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.003839 -0.001322 -0.014756 Ang= -1.75 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) = 0.216613919116 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 1.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003515997 0.027803257 0.014257940 2 6 0.001214863 -0.010460640 -0.008202140 3 6 -0.005797634 0.002220738 -0.009940035 4 6 0.016985885 0.030337467 0.019527468 5 6 0.006116758 -0.011515376 -0.007151991 6 6 -0.013861732 -0.030903831 -0.024461919 7 1 -0.000115209 0.025344039 0.006530175 8 1 -0.005464992 0.007369542 -0.004489377 9 1 -0.002640763 -0.004807432 -0.001112225 10 1 -0.001395960 0.000829352 0.007325255 11 1 -0.000185039 -0.001268909 0.009127663 12 1 -0.019410360 -0.022318436 -0.004557014 13 1 0.011383181 0.002662938 -0.003176731 14 1 0.009735200 -0.012820367 0.009227469 15 1 0.008597237 -0.002343165 0.000520803 16 1 -0.001645439 -0.000129175 -0.003425342 ------------------------------------------------------------------- Cartesian Forces: Max 0.030903831 RMS 0.012335457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017352567 RMS 0.005617993 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06264 -0.01586 0.00035 0.00516 0.00935 Eigenvalues --- 0.01135 0.01328 0.01765 0.02042 0.02550 Eigenvalues --- 0.03346 0.03613 0.04326 0.04537 0.05374 Eigenvalues --- 0.05487 0.06199 0.06413 0.06741 0.06917 Eigenvalues --- 0.08265 0.08409 0.09111 0.11307 0.11731 Eigenvalues --- 0.12450 0.13885 0.15392 0.30516 0.38225 Eigenvalues --- 0.38853 0.38945 0.38992 0.39512 0.40857 Eigenvalues --- 0.42048 0.42110 0.42393 0.43660 0.47145 Eigenvalues --- 0.65463 0.83930 Eigenvectors required to have negative eigenvalues: R2 R9 A21 D41 D37 1 -0.68716 -0.44551 0.17657 0.14584 -0.14312 D24 D42 D40 D6 D23 1 0.14143 0.14100 -0.13280 -0.13158 0.12882 RFO step: Lambda0=1.334182340D-03 Lambda=-4.53350743D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.04685511 RMS(Int)= 0.00376038 Iteration 2 RMS(Cart)= 0.00288284 RMS(Int)= 0.00210529 Iteration 3 RMS(Cart)= 0.00001139 RMS(Int)= 0.00210525 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00210525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68046 -0.00666 0.00000 -0.02440 -0.02367 2.65680 R2 3.48810 -0.01735 0.00000 0.05063 0.04952 3.53762 R3 2.09629 0.00237 0.00000 -0.00372 -0.00372 2.09257 R4 2.08269 0.00164 0.00000 -0.00473 -0.00473 2.07796 R5 2.62232 0.00040 0.00000 0.02363 0.02408 2.64640 R6 2.07419 0.00221 0.00000 0.00283 0.00283 2.07702 R7 2.58635 0.00355 0.00000 -0.00714 -0.00765 2.57870 R8 2.09995 0.00253 0.00000 -0.00143 -0.00143 2.09852 R9 5.30754 -0.00360 0.00000 -0.12546 -0.12461 5.18292 R10 2.04710 0.00367 0.00000 0.00316 0.00316 2.05026 R11 2.08909 0.00609 0.00000 0.00433 0.00433 2.09341 R12 2.65187 -0.00429 0.00000 -0.03638 -0.03724 2.61462 R13 2.08936 0.00120 0.00000 -0.00414 -0.00414 2.08521 R14 2.11889 0.00191 0.00000 -0.00588 -0.00588 2.11301 R15 2.05958 0.00217 0.00000 0.00177 0.00177 2.06134 R16 2.05464 0.00672 0.00000 0.01076 0.01076 2.06540 A1 1.85996 0.00795 0.00000 0.01287 0.01183 1.87179 A2 1.95284 0.00126 0.00000 0.02374 0.02285 1.97569 A3 1.99723 0.00535 0.00000 0.06094 0.06033 2.05756 A4 1.74333 -0.00214 0.00000 -0.01930 -0.01986 1.72347 A5 1.93964 -0.01606 0.00000 -0.11012 -0.10877 1.83087 A6 1.95206 0.00223 0.00000 0.01559 0.01080 1.96286 A7 2.12945 0.00276 0.00000 0.00664 0.00713 2.13658 A8 2.07723 -0.00230 0.00000 -0.00131 -0.00171 2.07552 A9 2.06593 -0.00064 0.00000 -0.00850 -0.00873 2.05720 A10 2.27160 -0.00342 0.00000 -0.02168 -0.02360 2.24800 A11 1.99688 0.00136 0.00000 0.00298 0.00390 2.00078 A12 2.00666 0.00175 0.00000 0.01566 0.01646 2.02312 A13 1.41325 0.00169 0.00000 0.03793 0.03786 1.45111 A14 2.30546 0.00337 0.00000 -0.00675 -0.01457 2.29089 A15 1.93114 0.00391 0.00000 0.03093 0.02979 1.96093 A16 2.31389 -0.01544 0.00000 -0.12807 -0.12919 2.18470 A17 1.32989 0.00993 0.00000 0.07655 0.07684 1.40673 A18 1.92631 -0.00273 0.00000 0.00625 0.01207 1.93838 A19 2.13476 -0.00371 0.00000 -0.03705 -0.03727 2.09749 A20 1.89674 -0.00728 0.00000 -0.03527 -0.03546 1.86128 A21 1.52271 0.00135 0.00000 -0.02767 -0.02557 1.49714 A22 1.98901 0.00745 0.00000 0.04498 0.04365 2.03266 A23 1.92804 0.00145 0.00000 0.03304 0.03149 1.95952 A24 1.93796 -0.00052 0.00000 0.01115 0.00890 1.94686 A25 1.70041 0.00422 0.00000 0.04489 0.04526 1.74567 A26 2.45735 -0.01182 0.00000 -0.10508 -0.10606 2.35129 A27 0.79515 0.00173 0.00000 0.03429 0.03540 0.83055 A28 2.10072 0.00584 0.00000 0.03823 0.03380 2.13452 A29 2.03794 0.00374 0.00000 0.02846 0.02711 2.06505 A30 2.00543 -0.00576 0.00000 -0.03783 -0.03350 1.97193 D1 1.00660 -0.00191 0.00000 -0.01490 -0.01404 0.99256 D2 -1.97667 -0.00054 0.00000 0.00941 0.00985 -1.96682 D3 2.89529 0.00030 0.00000 -0.02012 -0.02064 2.87465 D4 -0.08799 0.00166 0.00000 0.00418 0.00325 -0.08473 D5 -1.14455 0.00925 0.00000 0.07651 0.07823 -1.06632 D6 2.15536 0.01062 0.00000 0.10082 0.10212 2.25748 D7 -0.64438 0.00079 0.00000 -0.02269 -0.02315 -0.66753 D8 1.73171 -0.00040 0.00000 -0.03565 -0.03632 1.69539 D9 -2.60909 -0.00107 0.00000 -0.03619 -0.03717 -2.64626 D10 -2.67822 -0.00243 0.00000 -0.04508 -0.04383 -2.72205 D11 -0.30213 -0.00362 0.00000 -0.05805 -0.05701 -0.35914 D12 1.64025 -0.00428 0.00000 -0.05859 -0.05785 1.58240 D13 1.54228 0.00265 0.00000 -0.00811 -0.00864 1.53364 D14 -2.36481 0.00147 0.00000 -0.02108 -0.02182 -2.38663 D15 -0.42243 0.00080 0.00000 -0.02161 -0.02266 -0.44510 D16 0.31204 -0.00034 0.00000 -0.02095 -0.02041 0.29163 D17 -2.68469 0.00226 0.00000 0.00464 0.00402 -2.68067 D18 -2.98688 -0.00185 0.00000 -0.04449 -0.04347 -3.03036 D19 0.29957 0.00075 0.00000 -0.01890 -0.01904 0.28053 D20 -1.13902 0.00807 0.00000 0.03179 0.03123 -1.10780 D21 1.32591 -0.01166 0.00000 -0.13237 -0.13364 1.19228 D22 -2.38618 -0.00254 0.00000 -0.06107 -0.06308 -2.44926 D23 1.85705 0.00543 0.00000 0.00521 0.00564 1.86270 D24 -1.96120 -0.01430 0.00000 -0.15894 -0.15922 -2.12042 D25 0.60989 -0.00518 0.00000 -0.08764 -0.08866 0.52123 D26 1.01236 -0.00212 0.00000 -0.01767 -0.01737 0.99498 D27 -1.86863 0.00489 0.00000 0.07878 0.07431 -1.79432 D28 3.11632 -0.00185 0.00000 -0.03831 -0.03722 3.07910 D29 -1.44637 0.00385 0.00000 0.05784 0.05541 -1.39096 D30 1.95583 0.01086 0.00000 0.15429 0.14709 2.10292 D31 0.65759 0.00412 0.00000 0.03719 0.03556 0.69316 D32 3.00195 -0.00132 0.00000 -0.01920 -0.01571 2.98624 D33 0.12097 0.00569 0.00000 0.07725 0.07596 0.19693 D34 -1.17727 -0.00106 0.00000 -0.03985 -0.03556 -1.21283 D35 -0.21445 0.00015 0.00000 0.02514 0.02594 -0.18851 D36 2.73725 -0.00834 0.00000 -0.07345 -0.07845 2.65880 D37 -0.97408 -0.00310 0.00000 -0.03201 -0.03360 -1.00768 D38 -2.55465 0.00739 0.00000 0.07202 0.07514 -2.47951 D39 0.39704 -0.00110 0.00000 -0.02657 -0.02925 0.36779 D40 2.96890 0.00414 0.00000 0.01487 0.01560 2.98450 D41 1.53263 0.00108 0.00000 -0.00511 -0.00365 1.52898 D42 -1.79886 -0.00741 0.00000 -0.10370 -0.10804 -1.90690 D43 0.77300 -0.00217 0.00000 -0.06226 -0.06319 0.70981 Item Value Threshold Converged? Maximum Force 0.017353 0.000450 NO RMS Force 0.005618 0.000300 NO Maximum Displacement 0.165473 0.001800 NO RMS Displacement 0.047208 0.001200 NO Predicted change in Energy=-2.114893D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243483 -0.685367 -0.167157 2 6 0 -0.706044 0.613583 -0.144980 3 6 0 0.670326 0.855091 -0.053102 4 6 0 1.706159 -0.004150 -0.278621 5 6 0 -0.657880 -1.554850 1.383830 6 6 0 0.626033 -1.346307 1.855451 7 1 0 0.881528 -1.440901 2.911696 8 1 0 -1.473208 -1.467338 2.122191 9 1 0 -2.333337 -0.709887 0.027328 10 1 0 -1.386691 1.468443 -0.026744 11 1 0 0.939642 1.830478 0.404363 12 1 0 2.065569 -0.467571 -1.191412 13 1 0 2.528463 0.126264 0.452132 14 1 0 -0.948872 -1.349896 -0.992229 15 1 0 1.464969 -1.570403 1.191724 16 1 0 -0.742692 -2.497336 0.788175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405917 0.000000 3 C 2.459408 1.400415 0.000000 4 C 3.029335 2.493627 1.364589 0.000000 5 C 1.872029 2.653616 3.104307 3.279801 0.000000 6 C 2.832468 3.101180 2.913879 2.742685 1.383600 7 H 3.816522 4.010555 3.755824 3.594773 2.171897 8 H 2.430096 3.171567 3.836707 4.244195 1.103447 9 H 1.107342 2.104601 3.387864 4.112079 2.315430 10 H 2.163128 1.099112 2.146676 3.434777 3.414848 11 H 3.379667 2.119173 1.110489 2.102350 3.869351 12 H 3.470787 3.153689 2.234253 1.084952 3.902720 13 H 3.907665 3.325065 2.058913 1.107787 3.721154 14 H 1.099609 2.152219 2.892357 3.060956 2.402569 15 H 3.156828 3.357062 2.839730 2.161766 2.131581 16 H 2.108716 3.248067 3.734051 3.653889 1.118158 6 7 8 9 10 6 C 0.000000 7 H 1.090817 0.000000 8 H 2.119578 2.483707 0.000000 9 H 3.536231 4.380561 2.387887 0.000000 10 H 3.939103 4.716305 3.639261 2.375749 0.000000 11 H 3.506561 4.122137 4.432648 4.160289 2.393481 12 H 3.482501 4.380048 4.949994 4.571042 4.125858 13 H 2.785141 3.349307 4.619744 4.951435 4.166437 14 H 3.254169 4.312688 3.160432 1.834626 3.011127 15 H 1.092963 1.820846 3.083712 4.064903 4.341799 16 H 2.082631 2.874628 1.836885 2.510779 4.099541 11 12 13 14 15 11 H 0.000000 12 H 3.015832 0.000000 13 H 2.330446 1.807802 0.000000 14 H 3.953699 3.147225 4.044389 0.000000 15 H 3.530141 2.693751 2.134641 3.262652 0.000000 16 H 4.659135 3.990620 4.206740 2.128137 2.428132 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 -0.530215 -1.310354 0.455970 2 6 0 0.617340 -1.231267 -0.352402 3 6 0 1.436267 -0.095708 -0.384428 4 6 0 1.498089 0.939237 0.502798 5 6 0 -1.637452 0.125361 -0.010123 6 6 0 -1.087453 1.358950 -0.310304 7 1 0 -1.575738 2.067188 -0.981018 8 1 0 -2.381522 -0.268041 -0.723697 9 1 0 -1.205340 -2.141855 0.174868 10 1 0 0.790152 -2.010807 -1.107718 11 1 0 1.998116 0.043262 -1.332162 12 1 0 1.844885 0.981324 1.529970 13 1 0 1.623236 1.918350 -0.000063 14 1 0 -0.399524 -1.224905 1.544435 15 1 0 -0.463535 1.845745 0.443569 16 1 0 -2.010184 0.072420 1.042752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997284 3.3335739 2.2424505 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 139.9337533765 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.003880 0.009341 0.004481 Ang= 1.27 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) = 0.196989738478 A.U. after 14 cycles NFock= 13 Conv=0.70D-08 -V/T= 1.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006337877 0.028599692 0.001933399 2 6 0.003607229 -0.010156752 -0.007534453 3 6 -0.006758810 -0.001721049 -0.007344562 4 6 0.015619991 0.030150777 0.016021485 5 6 0.003404840 -0.015953055 0.002209974 6 6 -0.000832839 -0.028768590 -0.017354449 7 1 -0.001872902 0.025572682 0.005005184 8 1 -0.003723643 0.006481333 -0.002094075 9 1 -0.003249309 -0.003255151 -0.002196822 10 1 -0.000662047 0.000390944 0.006662772 11 1 -0.000972786 -0.002006021 0.007784603 12 1 -0.018503131 -0.020472122 -0.000569550 13 1 0.008185765 0.002776569 -0.005293014 14 1 0.009302319 -0.007642426 0.005828301 15 1 0.004620563 -0.003989076 0.000263676 16 1 -0.001827364 -0.000007753 -0.003322469 ------------------------------------------------------------------- Cartesian Forces: Max 0.030150777 RMS 0.011107485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014100639 RMS 0.004587716 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06681 -0.01284 0.00061 0.00556 0.00929 Eigenvalues --- 0.01179 0.01439 0.01957 0.02023 0.02566 Eigenvalues --- 0.03337 0.03820 0.04316 0.04679 0.05458 Eigenvalues --- 0.05648 0.06157 0.06344 0.06667 0.06897 Eigenvalues --- 0.08319 0.08888 0.09098 0.11279 0.11665 Eigenvalues --- 0.12389 0.13860 0.15233 0.30737 0.38227 Eigenvalues --- 0.38853 0.38945 0.38996 0.39513 0.40861 Eigenvalues --- 0.42058 0.42109 0.42403 0.43749 0.47160 Eigenvalues --- 0.65466 0.84024 Eigenvectors required to have negative eigenvalues: R2 R9 D24 D42 A21 1 -0.70387 -0.34615 0.19880 0.18589 0.17313 D21 D6 D41 D5 D40 1 0.16973 -0.15882 0.13981 -0.13146 -0.12631 RFO step: Lambda0=1.288692391D-03 Lambda=-3.53210089D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.04706344 RMS(Int)= 0.00292569 Iteration 2 RMS(Cart)= 0.00336507 RMS(Int)= 0.00152620 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00152620 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65680 -0.00880 0.00000 -0.00499 -0.00467 2.65213 R2 3.53762 -0.00106 0.00000 -0.01804 -0.01834 3.51928 R3 2.09257 0.00288 0.00000 0.00189 0.00189 2.09446 R4 2.07796 0.00274 0.00000 0.00287 0.00287 2.08083 R5 2.64640 -0.00341 0.00000 -0.00890 -0.00864 2.63776 R6 2.07702 0.00143 0.00000 0.00286 0.00286 2.07988 R7 2.57870 0.00019 0.00000 0.00095 0.00086 2.57956 R8 2.09852 0.00121 0.00000 -0.00212 -0.00212 2.09640 R9 5.18292 -0.00241 0.00000 -0.21506 -0.21492 4.96800 R10 2.05026 0.00309 0.00000 0.00321 0.00321 2.05347 R11 2.09341 0.00291 0.00000 -0.00046 -0.00046 2.09296 R12 2.61462 0.00199 0.00000 0.01052 0.01017 2.62480 R13 2.08521 0.00186 0.00000 -0.00080 -0.00080 2.08442 R14 2.11301 0.00192 0.00000 -0.00211 -0.00211 2.11091 R15 2.06134 0.00219 0.00000 0.00088 0.00088 2.06222 R16 2.06540 0.00420 0.00000 0.00731 0.00731 2.07271 A1 1.87179 0.00507 0.00000 0.01149 0.01064 1.88243 A2 1.97569 0.00090 0.00000 -0.00159 -0.00167 1.97402 A3 2.05756 0.00223 0.00000 0.00857 0.00868 2.06624 A4 1.72347 -0.00083 0.00000 0.01544 0.01526 1.73873 A5 1.83087 -0.01004 0.00000 -0.04308 -0.04234 1.78853 A6 1.96286 0.00125 0.00000 0.00637 0.00638 1.96923 A7 2.13658 0.00338 0.00000 0.01320 0.01338 2.14996 A8 2.07552 -0.00198 0.00000 -0.00780 -0.00796 2.06756 A9 2.05720 -0.00141 0.00000 -0.00527 -0.00527 2.05193 A10 2.24800 -0.00201 0.00000 -0.02320 -0.02385 2.22415 A11 2.00078 0.00075 0.00000 0.01381 0.01415 2.01493 A12 2.02312 0.00108 0.00000 0.00911 0.00948 2.03260 A13 1.45111 0.00259 0.00000 0.05193 0.05175 1.50286 A14 2.29089 0.00067 0.00000 -0.02556 -0.02818 2.26271 A15 1.96093 0.00345 0.00000 0.02627 0.02442 1.98535 A16 2.18470 -0.01401 0.00000 -0.11056 -0.11176 2.07294 A17 1.40673 0.00772 0.00000 0.06223 0.06200 1.46873 A18 1.93838 -0.00075 0.00000 0.01129 0.01475 1.95313 A19 2.09749 -0.00509 0.00000 -0.02925 -0.02964 2.06785 A20 1.86128 -0.00448 0.00000 -0.02310 -0.02359 1.83769 A21 1.49714 0.00239 0.00000 0.03450 0.03538 1.53252 A22 2.03266 0.00536 0.00000 0.01738 0.01665 2.04931 A23 1.95952 0.00126 0.00000 0.00118 0.00150 1.96102 A24 1.94686 -0.00056 0.00000 0.00259 0.00268 1.94954 A25 1.74567 0.00265 0.00000 0.04004 0.04074 1.78641 A26 2.35129 -0.01043 0.00000 -0.09240 -0.09465 2.25664 A27 0.83055 0.00256 0.00000 0.06555 0.06747 0.89802 A28 2.13452 0.00499 0.00000 0.02062 0.01740 2.15192 A29 2.06505 0.00221 0.00000 0.01088 0.00737 2.07242 A30 1.97193 -0.00392 0.00000 -0.02400 -0.01760 1.95433 D1 0.99256 -0.00063 0.00000 -0.02879 -0.02804 0.96452 D2 -1.96682 -0.00034 0.00000 -0.02899 -0.02841 -1.99523 D3 2.87465 0.00160 0.00000 -0.00494 -0.00478 2.86987 D4 -0.08473 0.00189 0.00000 -0.00515 -0.00516 -0.08989 D5 -1.06632 0.00710 0.00000 0.01285 0.01328 -1.05304 D6 2.25748 0.00739 0.00000 0.01265 0.01291 2.27039 D7 -0.66753 0.00124 0.00000 -0.00162 -0.00189 -0.66941 D8 1.69539 -0.00075 0.00000 -0.03068 -0.03059 1.66480 D9 -2.64626 -0.00080 0.00000 -0.01875 -0.01894 -2.66520 D10 -2.72205 -0.00111 0.00000 -0.01040 -0.01055 -2.73260 D11 -0.35914 -0.00310 0.00000 -0.03946 -0.03925 -0.39839 D12 1.58240 -0.00315 0.00000 -0.02753 -0.02760 1.55480 D13 1.53364 0.00089 0.00000 -0.00999 -0.01005 1.52359 D14 -2.38663 -0.00110 0.00000 -0.03905 -0.03875 -2.42538 D15 -0.44510 -0.00115 0.00000 -0.02713 -0.02710 -0.47220 D16 0.29163 -0.00162 0.00000 -0.03332 -0.03279 0.25884 D17 -2.68067 -0.00045 0.00000 -0.03260 -0.03259 -2.71326 D18 -3.03036 -0.00198 0.00000 -0.03339 -0.03271 -3.06307 D19 0.28053 -0.00081 0.00000 -0.03268 -0.03251 0.24802 D20 -1.10780 0.00451 0.00000 0.03971 0.03954 -1.06826 D21 1.19228 -0.01289 0.00000 -0.08307 -0.08308 1.10920 D22 -2.44926 -0.00442 0.00000 -0.04657 -0.04781 -2.49707 D23 1.86270 0.00329 0.00000 0.03932 0.03967 1.90236 D24 -2.12042 -0.01410 0.00000 -0.08346 -0.08295 -2.20337 D25 0.52123 -0.00563 0.00000 -0.04696 -0.04768 0.47355 D26 0.99498 -0.00233 0.00000 -0.02064 -0.02137 0.97362 D27 -1.79432 0.00473 0.00000 0.06921 0.06479 -1.72953 D28 3.07910 -0.00258 0.00000 -0.06399 -0.06244 3.01666 D29 -1.39096 0.00246 0.00000 0.03044 0.02926 -1.36170 D30 2.10292 0.00952 0.00000 0.12029 0.11542 2.21834 D31 0.69316 0.00221 0.00000 -0.01290 -0.01181 0.68135 D32 2.98624 -0.00096 0.00000 -0.01848 -0.01631 2.96993 D33 0.19693 0.00610 0.00000 0.07137 0.06985 0.26678 D34 -1.21283 -0.00121 0.00000 -0.06183 -0.05738 -1.27021 D35 -0.18851 0.00022 0.00000 0.01411 0.01526 -0.17325 D36 2.65880 -0.00969 0.00000 -0.09165 -0.09441 2.56438 D37 -1.00768 -0.00371 0.00000 -0.08238 -0.08352 -1.09120 D38 -2.47951 0.00709 0.00000 0.06541 0.06748 -2.41203 D39 0.36779 -0.00282 0.00000 -0.04034 -0.04219 0.32561 D40 2.98450 0.00316 0.00000 -0.03108 -0.03129 2.95321 D41 1.52898 0.00150 0.00000 0.04373 0.04555 1.57453 D42 -1.90690 -0.00840 0.00000 -0.06203 -0.06413 -1.97102 D43 0.70981 -0.00242 0.00000 -0.05276 -0.05323 0.65658 Item Value Threshold Converged? Maximum Force 0.014101 0.000450 NO RMS Force 0.004588 0.000300 NO Maximum Displacement 0.173062 0.001800 NO RMS Displacement 0.048552 0.001200 NO Predicted change in Energy=-1.423367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.242449 -0.677620 -0.165019 2 6 0 -0.704101 0.618220 -0.139713 3 6 0 0.663348 0.875374 -0.028656 4 6 0 1.690514 -0.005774 -0.207121 5 6 0 -0.654631 -1.570048 1.360198 6 6 0 0.646371 -1.352006 1.795085 7 1 0 0.935821 -1.361338 2.847237 8 1 0 -1.464384 -1.447633 2.099103 9 1 0 -2.335384 -0.698152 0.017982 10 1 0 -1.392773 1.470382 -0.035163 11 1 0 0.929300 1.865114 0.396051 12 1 0 1.992824 -0.546591 -1.099831 13 1 0 2.538266 0.150544 0.488247 14 1 0 -0.931761 -1.357881 -0.973230 15 1 0 1.476941 -1.638182 1.138354 16 1 0 -0.757419 -2.524558 0.789120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403446 0.000000 3 C 2.462204 1.395843 0.000000 4 C 3.009223 2.475499 1.365043 0.000000 5 C 1.862323 2.653431 3.105813 3.225391 0.000000 6 C 2.804362 3.073923 2.878809 2.628955 1.388983 7 H 3.779685 3.940795 3.653476 3.425816 2.187323 8 H 2.401754 3.139756 3.801441 4.165453 1.103025 9 H 1.108340 2.102091 3.386820 4.091200 2.320922 10 H 2.157168 1.100626 2.140492 3.422756 3.425799 11 H 3.390692 2.123626 1.109365 2.107957 3.903685 12 H 3.370169 3.090634 2.221915 1.086650 3.756092 13 H 3.925102 3.335566 2.075545 1.107545 3.730325 14 H 1.101130 2.156746 2.902416 3.048187 2.359386 15 H 3.164892 3.388473 2.888219 2.126187 2.144168 16 H 2.134670 3.277594 3.774503 3.650910 1.117043 6 7 8 9 10 6 C 0.000000 7 H 1.091280 0.000000 8 H 2.134679 2.515578 0.000000 9 H 3.532206 4.375532 2.377273 0.000000 10 H 3.933673 4.663605 3.615940 2.365139 0.000000 11 H 3.519546 4.051956 4.427685 4.167905 2.394531 12 H 3.292745 4.166584 4.795554 4.472791 4.082152 13 H 2.746771 3.227762 4.601112 4.969296 4.179593 14 H 3.186550 4.252510 3.119450 1.840625 3.015223 15 H 1.096832 1.813763 3.100119 4.083223 4.390395 16 H 2.087455 2.907918 1.837286 2.533848 4.128275 11 12 13 14 15 11 H 0.000000 12 H 3.030687 0.000000 13 H 2.353088 1.818103 0.000000 14 H 3.965624 3.037667 4.056150 0.000000 15 H 3.622707 2.543065 2.179126 3.215463 0.000000 16 H 4.718977 3.878702 4.255377 2.120709 2.428990 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 -0.564130 -1.297355 0.446568 2 6 0 0.609782 -1.244051 -0.320732 3 6 0 1.445914 -0.127083 -0.361289 4 6 0 1.450851 0.937162 0.493521 5 6 0 -1.630904 0.149339 -0.040581 6 6 0 -1.015474 1.365055 -0.309942 7 1 0 -1.387540 2.073453 -1.051987 8 1 0 -2.328470 -0.245682 -0.798225 9 1 0 -1.236261 -2.129328 0.155916 10 1 0 0.796739 -2.047000 -1.049908 11 1 0 2.068253 -0.030426 -1.274548 12 1 0 1.667412 0.970530 1.557850 13 1 0 1.659797 1.905774 -0.001239 14 1 0 -0.482204 -1.175668 1.537882 15 1 0 -0.461948 1.865533 0.493905 16 1 0 -2.072017 0.114414 0.985082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4162195 3.4322308 2.2768444 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 140.3451059326 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.004535 0.012769 0.007885 Ang= 1.80 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) = 0.182671629353 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004083609 0.014645303 0.007535617 2 6 0.005647182 -0.001029487 -0.005538774 3 6 -0.011099071 0.000973810 -0.005146271 4 6 0.016535655 0.021459127 0.018406422 5 6 0.001793631 -0.009162800 -0.004883107 6 6 0.004041455 -0.024513664 -0.020235186 7 1 -0.003044670 0.024457721 0.002574502 8 1 -0.002080749 0.005776271 -0.000686939 9 1 -0.002527583 -0.003446765 -0.002824673 10 1 -0.000646400 0.000282071 0.005753418 11 1 -0.001151118 -0.001080586 0.005630259 12 1 -0.016653665 -0.017946720 0.001944521 13 1 0.006347523 0.002377503 -0.005854162 14 1 0.007256659 -0.005070939 0.003935851 15 1 0.001658688 -0.006721192 0.000996069 16 1 -0.001993930 -0.000999655 -0.001607546 ------------------------------------------------------------------- Cartesian Forces: Max 0.024513664 RMS 0.009456810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013836839 RMS 0.004297451 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07262 -0.00692 0.00084 0.00611 0.00914 Eigenvalues --- 0.01102 0.01429 0.01794 0.02019 0.02468 Eigenvalues --- 0.03342 0.03791 0.04327 0.04728 0.05467 Eigenvalues --- 0.05647 0.06169 0.06263 0.06608 0.06913 Eigenvalues --- 0.08300 0.08818 0.09093 0.11279 0.11606 Eigenvalues --- 0.12363 0.13870 0.15194 0.30716 0.38228 Eigenvalues --- 0.38853 0.38944 0.38996 0.39510 0.40863 Eigenvalues --- 0.42061 0.42111 0.42404 0.43741 0.47165 Eigenvalues --- 0.65487 0.84126 Eigenvectors required to have negative eigenvalues: R2 R9 A21 D41 D24 1 -0.68562 -0.42664 0.17762 0.15564 0.15419 D42 D6 D37 D40 D23 1 0.15214 -0.15136 -0.14467 -0.13902 0.13189 RFO step: Lambda0=4.907953710D-04 Lambda=-3.61447175D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.05326553 RMS(Int)= 0.00347855 Iteration 2 RMS(Cart)= 0.00297454 RMS(Int)= 0.00202448 Iteration 3 RMS(Cart)= 0.00000761 RMS(Int)= 0.00202446 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00202446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65213 -0.00087 0.00000 -0.00839 -0.00777 2.64435 R2 3.51928 -0.00639 0.00000 0.07848 0.07798 3.59726 R3 2.09446 0.00209 0.00000 -0.00017 -0.00017 2.09429 R4 2.08083 0.00229 0.00000 0.00298 0.00298 2.08382 R5 2.63776 -0.00490 0.00000 -0.00117 -0.00072 2.63704 R6 2.07988 0.00117 0.00000 0.00338 0.00338 2.08327 R7 2.57956 0.00526 0.00000 -0.00024 -0.00045 2.57911 R8 2.09640 0.00092 0.00000 -0.00126 -0.00126 2.09513 R9 4.96800 -0.00737 0.00000 -0.15641 -0.15620 4.81181 R10 2.05347 0.00270 0.00000 0.00405 0.00405 2.05752 R11 2.09296 0.00152 0.00000 -0.00421 -0.00421 2.08875 R12 2.62480 0.00042 0.00000 -0.01491 -0.01549 2.60930 R13 2.08442 0.00171 0.00000 -0.00010 -0.00010 2.08431 R14 2.11091 0.00186 0.00000 -0.00424 -0.00424 2.10667 R15 2.06222 0.00147 0.00000 0.00126 0.00126 2.06348 R16 2.07271 0.00241 0.00000 0.00349 0.00349 2.07620 A1 1.88243 0.00397 0.00000 -0.01482 -0.01595 1.86649 A2 1.97402 0.00032 0.00000 0.01083 0.01090 1.98492 A3 2.06624 0.00175 0.00000 0.01106 0.01072 2.07696 A4 1.73873 -0.00024 0.00000 0.00345 0.00333 1.74206 A5 1.78853 -0.00736 0.00000 -0.02768 -0.02670 1.76183 A6 1.96923 0.00059 0.00000 0.00828 0.00795 1.97718 A7 2.14996 0.00183 0.00000 0.01105 0.01115 2.16112 A8 2.06756 -0.00105 0.00000 -0.00359 -0.00372 2.06384 A9 2.05193 -0.00082 0.00000 -0.00826 -0.00818 2.04375 A10 2.22415 -0.00218 0.00000 -0.01605 -0.01736 2.20678 A11 2.01493 0.00068 0.00000 0.00587 0.00657 2.02150 A12 2.03260 0.00136 0.00000 0.00918 0.00986 2.04246 A13 1.50286 0.00265 0.00000 0.04223 0.04183 1.54469 A14 2.26271 -0.00012 0.00000 -0.01786 -0.02283 2.23988 A15 1.98535 0.00293 0.00000 0.02554 0.02389 2.00924 A16 2.07294 -0.01384 0.00000 -0.14742 -0.14866 1.92429 A17 1.46873 0.00744 0.00000 0.06890 0.06808 1.53682 A18 1.95313 0.00002 0.00000 0.01998 0.02373 1.97687 A19 2.06785 -0.00350 0.00000 -0.03389 -0.03429 2.03356 A20 1.83769 -0.00402 0.00000 -0.02792 -0.02839 1.80929 A21 1.53252 0.00343 0.00000 0.00713 0.00857 1.54108 A22 2.04931 0.00360 0.00000 0.02344 0.02227 2.07158 A23 1.96102 0.00028 0.00000 0.01820 0.01801 1.97903 A24 1.94954 -0.00028 0.00000 0.00615 0.00557 1.95512 A25 1.78641 0.00319 0.00000 0.04393 0.04410 1.83051 A26 2.25664 -0.01034 0.00000 -0.12554 -0.12758 2.12906 A27 0.89802 0.00384 0.00000 0.06538 0.06735 0.96537 A28 2.15192 0.00351 0.00000 0.02588 0.01983 2.17176 A29 2.07242 0.00150 0.00000 0.00748 0.00390 2.07632 A30 1.95433 -0.00261 0.00000 -0.00802 -0.00009 1.95424 D1 0.96452 -0.00081 0.00000 0.00154 0.00261 0.96713 D2 -1.99523 -0.00047 0.00000 0.00768 0.00842 -1.98681 D3 2.86987 0.00129 0.00000 0.00260 0.00278 2.87265 D4 -0.08989 0.00164 0.00000 0.00873 0.00859 -0.08130 D5 -1.05304 0.00464 0.00000 0.04168 0.04243 -1.01061 D6 2.27039 0.00499 0.00000 0.04781 0.04824 2.31863 D7 -0.66941 0.00011 0.00000 -0.03117 -0.03146 -0.70088 D8 1.66480 -0.00188 0.00000 -0.05588 -0.05600 1.60881 D9 -2.66520 -0.00149 0.00000 -0.04942 -0.04989 -2.71509 D10 -2.73260 -0.00159 0.00000 -0.03937 -0.03924 -2.77185 D11 -0.39839 -0.00358 0.00000 -0.06409 -0.06378 -0.46216 D12 1.55480 -0.00319 0.00000 -0.05763 -0.05767 1.49713 D13 1.52359 0.00005 0.00000 -0.04111 -0.04092 1.48267 D14 -2.42538 -0.00194 0.00000 -0.06582 -0.06545 -2.49083 D15 -0.47220 -0.00155 0.00000 -0.05936 -0.05934 -0.53154 D16 0.25884 -0.00215 0.00000 -0.04587 -0.04525 0.21358 D17 -2.71326 -0.00126 0.00000 -0.03968 -0.03986 -2.75312 D18 -3.06307 -0.00252 0.00000 -0.05152 -0.05060 -3.11367 D19 0.24802 -0.00163 0.00000 -0.04533 -0.04520 0.20282 D20 -1.06826 0.00496 0.00000 0.03099 0.03013 -1.03813 D21 1.10920 -0.01177 0.00000 -0.14194 -0.14217 0.96703 D22 -2.49707 -0.00404 0.00000 -0.06065 -0.06207 -2.55913 D23 1.90236 0.00401 0.00000 0.02444 0.02436 1.92672 D24 -2.20337 -0.01273 0.00000 -0.14850 -0.14794 -2.35131 D25 0.47355 -0.00499 0.00000 -0.06721 -0.06784 0.40572 D26 0.97362 -0.00217 0.00000 -0.02816 -0.02816 0.94545 D27 -1.72953 0.00443 0.00000 0.08312 0.07724 -1.65229 D28 3.01666 -0.00334 0.00000 -0.06344 -0.06093 2.95574 D29 -1.36170 0.00212 0.00000 0.02799 0.02648 -1.33522 D30 2.21834 0.00872 0.00000 0.13928 0.13189 2.35022 D31 0.68135 0.00094 0.00000 -0.00729 -0.00628 0.67507 D32 2.96993 -0.00048 0.00000 -0.01670 -0.01383 2.95610 D33 0.26678 0.00612 0.00000 0.09458 0.09157 0.35836 D34 -1.27021 -0.00166 0.00000 -0.05198 -0.04659 -1.31680 D35 -0.17325 0.00059 0.00000 0.03558 0.03635 -0.13690 D36 2.56438 -0.01002 0.00000 -0.11705 -0.12077 2.44361 D37 -1.09120 -0.00527 0.00000 -0.06146 -0.06264 -1.15384 D38 -2.41203 0.00677 0.00000 0.09065 0.09292 -2.31911 D39 0.32561 -0.00385 0.00000 -0.06199 -0.06420 0.26141 D40 2.95321 0.00090 0.00000 -0.00640 -0.00607 2.94714 D41 1.57453 0.00325 0.00000 0.03840 0.03997 1.61450 D42 -1.97102 -0.00737 0.00000 -0.11424 -0.11716 -2.08818 D43 0.65658 -0.00262 0.00000 -0.05864 -0.05902 0.59756 Item Value Threshold Converged? Maximum Force 0.013837 0.000450 NO RMS Force 0.004297 0.000300 NO Maximum Displacement 0.201185 0.001800 NO RMS Displacement 0.054057 0.001200 NO Predicted change in Energy=-1.824254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240603 -0.667809 -0.194017 2 6 0 -0.704864 0.623428 -0.132188 3 6 0 0.658028 0.893512 -0.002203 4 6 0 1.679113 -0.000176 -0.148497 5 6 0 -0.642576 -1.591456 1.359332 6 6 0 0.664421 -1.367894 1.744487 7 1 0 0.992246 -1.254876 2.779913 8 1 0 -1.447922 -1.416930 2.092477 9 1 0 -2.335422 -0.704890 -0.026033 10 1 0 -1.398860 1.470863 -0.007500 11 1 0 0.915732 1.889694 0.410617 12 1 0 1.898738 -0.641079 -1.000831 13 1 0 2.555602 0.178361 0.500829 14 1 0 -0.898165 -1.351204 -0.988795 15 1 0 1.477914 -1.711804 1.090996 16 1 0 -0.782899 -2.547888 0.804059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399332 0.000000 3 C 2.465626 1.395463 0.000000 4 C 2.995421 2.464244 1.364806 0.000000 5 C 1.903590 2.670997 3.117758 3.193112 0.000000 6 C 2.806605 3.059773 2.857432 2.546299 1.380784 7 H 3.764906 3.858567 3.530926 3.259086 2.191798 8 H 2.414999 3.108751 3.763091 4.099696 1.102971 9 H 1.108252 2.105805 3.393552 4.077758 2.360289 10 H 2.152615 1.102418 2.136388 3.414346 3.437732 11 H 3.399438 2.127063 1.108698 2.113520 3.930241 12 H 3.241470 3.021963 2.211694 1.088791 3.596090 13 H 3.950947 3.351034 2.089322 1.105319 3.754680 14 H 1.102708 2.161090 2.904109 3.028819 2.374183 15 H 3.183005 3.422573 2.941933 2.122850 2.140786 16 H 2.177234 3.307551 3.817010 3.668747 1.114800 6 7 8 9 10 6 C 0.000000 7 H 1.091948 0.000000 8 H 2.141377 2.540325 0.000000 9 H 3.545895 4.387390 2.404733 0.000000 10 H 3.922388 4.573479 3.570947 2.368838 0.000000 11 H 3.529057 3.937986 4.398781 4.182406 2.389053 12 H 3.096541 3.936051 4.622838 4.345390 4.039946 13 H 2.741195 3.113273 4.594181 4.997982 4.191268 14 H 3.148457 4.217356 3.130621 1.846710 3.029472 15 H 1.098679 1.815791 3.106515 4.099166 4.428532 16 H 2.090820 2.954153 1.838843 2.548730 4.145890 11 12 13 14 15 11 H 0.000000 12 H 3.059951 0.000000 13 H 2.371914 1.832466 0.000000 14 H 3.968878 2.885670 4.060425 0.000000 15 H 3.708066 2.387317 2.254425 3.178257 0.000000 16 H 4.767838 3.752962 4.320876 2.158625 2.427478 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 -0.554735 -1.312876 0.450178 2 6 0 0.622108 -1.244829 -0.303837 3 6 0 1.455033 -0.125942 -0.344384 4 6 0 1.402412 0.954435 0.487910 5 6 0 -1.638125 0.160417 -0.078334 6 6 0 -0.986343 1.358061 -0.296038 7 1 0 -1.219418 2.049000 -1.108829 8 1 0 -2.266953 -0.254340 -0.884000 9 1 0 -1.221111 -2.150259 0.162159 10 1 0 0.819159 -2.044376 -1.036790 11 1 0 2.112981 -0.045613 -1.233126 12 1 0 1.450228 0.972049 1.575507 13 1 0 1.677861 1.918702 0.023102 14 1 0 -0.501416 -1.153255 1.539968 15 1 0 -0.512593 1.868158 0.553937 16 1 0 -2.140828 0.104339 0.915107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991203 3.4957307 2.2953970 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 140.5363515362 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.001251 0.010941 -0.001657 Ang= 1.28 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) = 0.165053257541 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 -0.004009446 0.016126798 0.000587125 2 6 0.000676395 -0.001462312 -0.004435512 3 6 -0.007007106 0.000898166 -0.003391584 4 6 0.011582160 0.015248641 0.017122443 5 6 -0.000826092 -0.011266039 -0.000607045 6 6 0.010343762 -0.018296090 -0.018262501 7 1 -0.003692157 0.022094530 -0.000310693 8 1 -0.000821530 0.005423212 -0.000962880 9 1 -0.000931937 -0.003713302 -0.002331582 10 1 -0.000460762 -0.000339697 0.005109250 11 1 -0.001140778 -0.001033802 0.004114158 12 1 -0.013835761 -0.013580939 0.004201790 13 1 0.005416606 0.001813017 -0.006195023 14 1 0.006446739 -0.004047810 0.005798381 15 1 0.000873404 -0.008537362 0.002173948 16 1 -0.002613495 0.000672988 -0.002610275 ------------------------------------------------------------------- Cartesian Forces: Max 0.022094530 RMS 0.008127311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011808638 RMS 0.003901107 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07231 -0.00686 0.00158 0.00655 0.00931 Eigenvalues --- 0.01214 0.01432 0.01912 0.02034 0.02589 Eigenvalues --- 0.03334 0.03789 0.04321 0.04678 0.05470 Eigenvalues --- 0.05653 0.06089 0.06168 0.06561 0.06912 Eigenvalues --- 0.08261 0.08727 0.08993 0.11265 0.11449 Eigenvalues --- 0.12314 0.13775 0.15105 0.30729 0.38227 Eigenvalues --- 0.38852 0.38942 0.38996 0.39517 0.40861 Eigenvalues --- 0.42062 0.42110 0.42404 0.43732 0.47209 Eigenvalues --- 0.65517 0.84180 Eigenvectors required to have negative eigenvalues: R2 R9 A21 D41 D6 1 0.68180 0.43488 -0.17576 -0.16182 0.15215 D42 D24 D37 D40 D23 1 -0.15104 -0.14916 0.14692 0.14196 -0.13426 RFO step: Lambda0=3.213773660D-04 Lambda=-3.34281076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.05093988 RMS(Int)= 0.00229734 Iteration 2 RMS(Cart)= 0.00199317 RMS(Int)= 0.00145158 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00145157 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64435 -0.00271 0.00000 -0.01344 -0.01332 2.63103 R2 3.59726 -0.00283 0.00000 0.10376 0.10346 3.70073 R3 2.09429 0.00069 0.00000 -0.00329 -0.00329 2.09100 R4 2.08382 0.00033 0.00000 -0.00310 -0.00310 2.08071 R5 2.63704 -0.00202 0.00000 -0.00127 -0.00084 2.63620 R6 2.08327 0.00061 0.00000 0.00164 0.00164 2.08491 R7 2.57911 0.00445 0.00000 0.00013 0.00047 2.57958 R8 2.09513 0.00034 0.00000 -0.00228 -0.00228 2.09285 R9 4.81181 -0.00894 0.00000 -0.17424 -0.17426 4.63755 R10 2.05752 0.00191 0.00000 0.00461 0.00461 2.06213 R11 2.08875 0.00095 0.00000 -0.00298 -0.00298 2.08577 R12 2.60930 0.00349 0.00000 -0.00077 -0.00121 2.60809 R13 2.08431 0.00082 0.00000 -0.00271 -0.00271 2.08160 R14 2.10667 0.00105 0.00000 -0.00651 -0.00651 2.10015 R15 2.06348 0.00088 0.00000 0.00116 0.00116 2.06464 R16 2.07620 0.00203 0.00000 0.00446 0.00446 2.08066 A1 1.86649 0.00330 0.00000 -0.01103 -0.01141 1.85507 A2 1.98492 0.00017 0.00000 0.01335 0.01313 1.99806 A3 2.07696 0.00249 0.00000 0.03392 0.03272 2.10967 A4 1.74206 -0.00046 0.00000 -0.00670 -0.00672 1.73534 A5 1.76183 -0.00744 0.00000 -0.05435 -0.05341 1.70841 A6 1.97718 0.00052 0.00000 0.00364 0.00232 1.97950 A7 2.16112 0.00081 0.00000 -0.00143 -0.00161 2.15951 A8 2.06384 -0.00065 0.00000 0.00128 0.00130 2.06514 A9 2.04375 -0.00019 0.00000 -0.00131 -0.00115 2.04259 A10 2.20678 -0.00171 0.00000 -0.01879 -0.01893 2.18786 A11 2.02150 0.00062 0.00000 0.00861 0.00870 2.03020 A12 2.04246 0.00105 0.00000 0.01013 0.01024 2.05270 A13 1.54469 0.00314 0.00000 0.05375 0.05396 1.59865 A14 2.23988 -0.00164 0.00000 -0.01971 -0.02015 2.21973 A15 2.00924 0.00275 0.00000 0.02082 0.01902 2.02826 A16 1.92429 -0.01181 0.00000 -0.11373 -0.11429 1.81000 A17 1.53682 0.00600 0.00000 0.04835 0.04723 1.58405 A18 1.97687 0.00050 0.00000 0.00808 0.00967 1.98653 A19 2.03356 -0.00299 0.00000 -0.03180 -0.03242 2.00114 A20 1.80929 -0.00386 0.00000 -0.02848 -0.02814 1.78115 A21 1.54108 0.00243 0.00000 -0.00391 -0.00310 1.53798 A22 2.07158 0.00299 0.00000 0.02163 0.02026 2.09184 A23 1.97903 0.00073 0.00000 0.01954 0.01926 1.99830 A24 1.95512 -0.00014 0.00000 0.00990 0.00908 1.96420 A25 1.83051 0.00224 0.00000 0.03209 0.03211 1.86262 A26 2.12906 -0.00892 0.00000 -0.10857 -0.11064 2.01841 A27 0.96537 0.00518 0.00000 0.08587 0.08756 1.05293 A28 2.17176 0.00211 0.00000 0.01285 0.00921 2.18097 A29 2.07632 0.00077 0.00000 -0.00228 -0.00602 2.07030 A30 1.95424 -0.00137 0.00000 -0.00004 0.00683 1.96107 D1 0.96713 -0.00093 0.00000 -0.00692 -0.00653 0.96060 D2 -1.98681 -0.00066 0.00000 0.00252 0.00273 -1.98408 D3 2.87265 0.00050 0.00000 -0.01486 -0.01495 2.85770 D4 -0.08130 0.00076 0.00000 -0.00542 -0.00568 -0.08698 D5 -1.01061 0.00473 0.00000 0.05128 0.05219 -0.95841 D6 2.31863 0.00500 0.00000 0.06072 0.06146 2.38009 D7 -0.70088 -0.00070 0.00000 -0.03753 -0.03759 -0.73847 D8 1.60881 -0.00243 0.00000 -0.05844 -0.05822 1.55059 D9 -2.71509 -0.00222 0.00000 -0.05113 -0.05131 -2.76640 D10 -2.77185 -0.00189 0.00000 -0.04533 -0.04508 -2.81693 D11 -0.46216 -0.00362 0.00000 -0.06624 -0.06570 -0.52786 D12 1.49713 -0.00342 0.00000 -0.05894 -0.05879 1.43833 D13 1.48267 -0.00016 0.00000 -0.03151 -0.03137 1.45130 D14 -2.49083 -0.00189 0.00000 -0.05243 -0.05199 -2.54282 D15 -0.53154 -0.00169 0.00000 -0.04512 -0.04509 -0.57663 D16 0.21358 -0.00194 0.00000 -0.03468 -0.03433 0.17925 D17 -2.75312 -0.00172 0.00000 -0.03566 -0.03571 -2.78882 D18 -3.11367 -0.00225 0.00000 -0.04377 -0.04324 3.12628 D19 0.20282 -0.00203 0.00000 -0.04475 -0.04461 0.15821 D20 -1.03813 0.00344 0.00000 0.01378 0.01348 -1.02465 D21 0.96703 -0.00999 0.00000 -0.09667 -0.09660 0.87043 D22 -2.55913 -0.00454 0.00000 -0.06395 -0.06480 -2.62394 D23 1.92672 0.00318 0.00000 0.01460 0.01469 1.94141 D24 -2.35131 -0.01025 0.00000 -0.09586 -0.09540 -2.44670 D25 0.40572 -0.00480 0.00000 -0.06313 -0.06360 0.34212 D26 0.94545 -0.00255 0.00000 -0.02921 -0.03012 0.91534 D27 -1.65229 0.00345 0.00000 0.06084 0.05622 -1.59607 D28 2.95574 -0.00321 0.00000 -0.05525 -0.05321 2.90253 D29 -1.33522 0.00114 0.00000 -0.00028 -0.00062 -1.33584 D30 2.35022 0.00715 0.00000 0.08978 0.08572 2.43594 D31 0.67507 0.00048 0.00000 -0.02631 -0.02371 0.65135 D32 2.95610 -0.00023 0.00000 -0.01321 -0.01186 2.94424 D33 0.35836 0.00578 0.00000 0.07685 0.07448 0.43283 D34 -1.31680 -0.00088 0.00000 -0.03924 -0.03495 -1.35175 D35 -0.13690 0.00092 0.00000 0.03912 0.03997 -0.09693 D36 2.44361 -0.00973 0.00000 -0.10263 -0.10417 2.33944 D37 -1.15384 -0.00607 0.00000 -0.07474 -0.07503 -1.22887 D38 -2.31911 0.00684 0.00000 0.09307 0.09469 -2.22441 D39 0.26141 -0.00381 0.00000 -0.04868 -0.04945 0.21195 D40 2.94714 -0.00014 0.00000 -0.02079 -0.02030 2.92684 D41 1.61450 0.00277 0.00000 0.02886 0.02966 1.64416 D42 -2.08818 -0.00789 0.00000 -0.11289 -0.11448 -2.20266 D43 0.59756 -0.00422 0.00000 -0.08500 -0.08533 0.51222 Item Value Threshold Converged? Maximum Force 0.011809 0.000450 NO RMS Force 0.003901 0.000300 NO Maximum Displacement 0.183648 0.001800 NO RMS Displacement 0.051282 0.001200 NO Predicted change in Energy=-1.541688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237502 -0.647908 -0.229855 2 6 0 -0.712970 0.638344 -0.135641 3 6 0 0.645818 0.911056 0.023724 4 6 0 1.653404 -0.002992 -0.088810 5 6 0 -0.624825 -1.608925 1.362681 6 6 0 0.694231 -1.382604 1.699820 7 1 0 1.054415 -1.166565 2.708427 8 1 0 -1.422577 -1.383960 2.088190 9 1 0 -2.330600 -0.710180 -0.069781 10 1 0 -1.412755 1.480331 0.000743 11 1 0 0.902236 1.910824 0.425278 12 1 0 1.813640 -0.710909 -0.903649 13 1 0 2.554008 0.186733 0.520425 14 1 0 -0.864971 -1.356037 -0.986241 15 1 0 1.482606 -1.798868 1.053697 16 1 0 -0.803675 -2.558487 0.813637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392284 0.000000 3 C 2.457960 1.395018 0.000000 4 C 2.965324 2.452189 1.365055 0.000000 5 C 1.958340 2.702398 3.123723 3.142638 0.000000 6 C 2.827546 3.071378 2.841218 2.454086 1.380142 7 H 3.762365 3.803954 3.419224 3.088239 2.196944 8 H 2.439131 3.088476 3.715828 4.013485 1.101536 9 H 1.106510 2.107031 3.390607 4.046327 2.401949 10 H 2.147857 1.103287 2.135960 3.407285 3.466873 11 H 3.399234 2.131368 1.107489 2.119252 3.949591 12 H 3.125290 2.965481 2.203315 1.091230 3.448013 13 H 3.954124 3.362666 2.100606 1.103744 3.746833 14 H 1.101066 2.173518 2.905550 2.996386 2.374670 15 H 3.220436 3.489281 3.017407 2.135337 2.138414 16 H 2.219773 3.336028 3.842229 3.658169 1.111353 6 7 8 9 10 6 C 0.000000 7 H 1.092563 0.000000 8 H 2.152140 2.562702 0.000000 9 H 3.568367 4.402846 2.436253 0.000000 10 H 3.939879 4.519351 3.544249 2.376079 0.000000 11 H 3.537568 3.834872 4.361838 4.191178 2.392642 12 H 2.912439 3.719023 4.458385 4.227300 4.003633 13 H 2.704175 2.977842 4.553920 5.001219 4.204601 14 H 3.105920 4.167795 3.124713 1.845291 3.052735 15 H 1.101039 1.822439 3.111657 4.121649 4.499441 16 H 2.100415 2.996695 1.840391 2.555028 4.164592 11 12 13 14 15 11 H 0.000000 12 H 3.077367 0.000000 13 H 2.389538 1.838991 0.000000 14 H 3.973385 2.756442 4.042227 0.000000 15 H 3.807040 2.263723 2.318380 3.141427 0.000000 16 H 4.799552 3.634963 4.346980 2.165457 2.421102 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 -0.464240 -1.358625 0.453985 2 6 0 0.707388 -1.221603 -0.285587 3 6 0 1.464601 -0.050725 -0.327382 4 6 0 1.287612 1.033727 0.482566 5 6 0 -1.649032 0.091010 -0.120406 6 6 0 -1.027661 1.312752 -0.281762 7 1 0 -1.166205 1.977379 -1.137782 8 1 0 -2.181774 -0.369339 -0.967546 9 1 0 -1.088077 -2.226634 0.168063 10 1 0 0.960217 -2.008610 -1.016297 11 1 0 2.153480 0.058147 -1.187688 12 1 0 1.202955 1.037474 1.570501 13 1 0 1.562744 2.012731 0.053492 14 1 0 -0.478584 -1.146349 1.534299 15 1 0 -0.680935 1.850512 0.614275 16 1 0 -2.195834 -0.024528 0.840201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3648398 3.5695260 2.3106561 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 140.7138411766 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999544 0.000541 0.011334 -0.027970 Ang= 3.46 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) = 0.150168559632 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0070 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 -0.006807901 0.014644345 -0.003938133 2 6 -0.001670537 -0.001790238 -0.002842745 3 6 -0.003263060 0.001491138 -0.002977666 4 6 0.009569916 0.010835032 0.015446699 5 6 0.004691929 -0.011371491 0.005950529 6 6 0.007117200 -0.015119804 -0.018946923 7 1 -0.003974763 0.019436525 -0.002633237 8 1 -0.000022397 0.005294142 -0.001112005 9 1 -0.000926355 -0.003434881 -0.002095995 10 1 -0.000394940 -0.000585280 0.004409873 11 1 -0.001072196 -0.000844544 0.003256932 12 1 -0.011807536 -0.009915572 0.004908296 13 1 0.004474515 0.001281260 -0.005722881 14 1 0.006688618 -0.002413644 0.005101320 15 1 0.000126729 -0.008976519 0.004159930 16 1 -0.002729223 0.001469533 -0.002963994 ------------------------------------------------------------------- Cartesian Forces: Max 0.019436525 RMS 0.007321565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009595470 RMS 0.003461216 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07224 -0.00404 0.00156 0.00668 0.00937 Eigenvalues --- 0.01201 0.01432 0.01998 0.02044 0.02616 Eigenvalues --- 0.03340 0.03844 0.04297 0.04669 0.05449 Eigenvalues --- 0.05630 0.06031 0.06162 0.06509 0.06908 Eigenvalues --- 0.08203 0.08602 0.08945 0.11204 0.11310 Eigenvalues --- 0.12278 0.13632 0.14952 0.30813 0.38226 Eigenvalues --- 0.38852 0.38939 0.38997 0.39525 0.40858 Eigenvalues --- 0.42073 0.42112 0.42405 0.43754 0.47224 Eigenvalues --- 0.65454 0.84243 Eigenvectors required to have negative eigenvalues: R2 R9 A21 D42 D41 1 -0.68883 -0.41793 0.17289 0.16385 0.16220 D6 D24 D40 D37 D23 1 -0.15872 0.15672 -0.14094 -0.13920 0.13425 RFO step: Lambda0=9.016360403D-08 Lambda=-2.95957538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.04993858 RMS(Int)= 0.00201900 Iteration 2 RMS(Cart)= 0.00179568 RMS(Int)= 0.00129690 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00129689 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63103 -0.00242 0.00000 -0.00859 -0.00869 2.62234 R2 3.70073 0.00149 0.00000 0.09318 0.09309 3.79382 R3 2.09100 0.00081 0.00000 -0.00282 -0.00282 2.08818 R4 2.08071 0.00031 0.00000 -0.00238 -0.00238 2.07833 R5 2.63620 0.00090 0.00000 0.00108 0.00146 2.63766 R6 2.08491 0.00035 0.00000 0.00115 0.00115 2.08606 R7 2.57958 0.00390 0.00000 0.00558 0.00614 2.58572 R8 2.09285 0.00017 0.00000 -0.00252 -0.00252 2.09033 R9 4.63755 -0.00862 0.00000 -0.19579 -0.19599 4.44156 R10 2.06213 0.00103 0.00000 0.00293 0.00293 2.06506 R11 2.08577 0.00071 0.00000 -0.00243 -0.00243 2.08335 R12 2.60809 -0.00099 0.00000 -0.01580 -0.01616 2.59193 R13 2.08160 0.00037 0.00000 -0.00248 -0.00248 2.07912 R14 2.10015 0.00065 0.00000 -0.00529 -0.00529 2.09486 R15 2.06464 0.00010 0.00000 0.00128 0.00128 2.06593 R16 2.08066 0.00104 0.00000 0.00426 0.00426 2.08493 A1 1.85507 0.00090 0.00000 -0.02250 -0.02276 1.83232 A2 1.99806 0.00045 0.00000 0.01125 0.01142 2.00948 A3 2.10967 0.00176 0.00000 0.01232 0.01098 2.12065 A4 1.73534 0.00035 0.00000 0.00550 0.00546 1.74080 A5 1.70841 -0.00548 0.00000 -0.03461 -0.03418 1.67424 A6 1.97950 0.00051 0.00000 0.01083 0.01047 1.98997 A7 2.15951 0.00065 0.00000 0.00275 0.00239 2.16190 A8 2.06514 -0.00056 0.00000 -0.00032 -0.00019 2.06494 A9 2.04259 -0.00012 0.00000 -0.00208 -0.00183 2.04076 A10 2.18786 -0.00122 0.00000 -0.01420 -0.01394 2.17391 A11 2.03020 0.00043 0.00000 0.00626 0.00612 2.03632 A12 2.05270 0.00074 0.00000 0.00793 0.00784 2.06053 A13 1.59865 0.00225 0.00000 0.05125 0.05114 1.64979 A14 2.21973 -0.00172 0.00000 -0.01971 -0.01916 2.20057 A15 2.02826 0.00210 0.00000 0.01504 0.01347 2.04173 A16 1.81000 -0.00960 0.00000 -0.08899 -0.08918 1.72082 A17 1.58405 0.00499 0.00000 0.03631 0.03556 1.61961 A18 1.98653 0.00076 0.00000 0.00750 0.00835 1.99488 A19 2.00114 -0.00169 0.00000 -0.02331 -0.02390 1.97724 A20 1.78115 -0.00413 0.00000 -0.03786 -0.03719 1.74397 A21 1.53798 0.00170 0.00000 0.00108 0.00142 1.53940 A22 2.09184 0.00234 0.00000 0.02002 0.01851 2.11035 A23 1.99830 0.00059 0.00000 0.01751 0.01749 2.01579 A24 1.96420 0.00008 0.00000 0.00614 0.00545 1.96965 A25 1.86262 0.00275 0.00000 0.03616 0.03619 1.89880 A26 2.01841 -0.00854 0.00000 -0.10764 -0.10954 1.90887 A27 1.05293 0.00570 0.00000 0.10379 0.10507 1.15800 A28 2.18097 0.00084 0.00000 0.00286 0.00070 2.18167 A29 2.07030 0.00056 0.00000 -0.00448 -0.00897 2.06133 A30 1.96107 -0.00056 0.00000 0.00168 0.00808 1.96915 D1 0.96060 -0.00110 0.00000 -0.01056 -0.01016 0.95044 D2 -1.98408 -0.00089 0.00000 -0.01245 -0.01219 -1.99628 D3 2.85770 0.00005 0.00000 -0.01184 -0.01175 2.84595 D4 -0.08698 0.00026 0.00000 -0.01373 -0.01379 -0.10077 D5 -0.95841 0.00430 0.00000 0.04391 0.04445 -0.91396 D6 2.38009 0.00452 0.00000 0.04202 0.04241 2.42250 D7 -0.73847 -0.00093 0.00000 -0.03130 -0.03126 -0.76973 D8 1.55059 -0.00235 0.00000 -0.05146 -0.05099 1.49960 D9 -2.76640 -0.00211 0.00000 -0.04697 -0.04689 -2.81329 D10 -2.81693 -0.00190 0.00000 -0.03809 -0.03807 -2.85500 D11 -0.52786 -0.00331 0.00000 -0.05825 -0.05780 -0.58567 D12 1.43833 -0.00308 0.00000 -0.05376 -0.05370 1.38463 D13 1.45130 -0.00115 0.00000 -0.04199 -0.04172 1.40958 D14 -2.54282 -0.00256 0.00000 -0.06215 -0.06145 -2.60428 D15 -0.57663 -0.00233 0.00000 -0.05766 -0.05735 -0.63398 D16 0.17925 -0.00203 0.00000 -0.04221 -0.04196 0.13729 D17 -2.78882 -0.00176 0.00000 -0.04305 -0.04299 -2.83181 D18 3.12628 -0.00229 0.00000 -0.04016 -0.03979 3.08649 D19 0.15821 -0.00202 0.00000 -0.04101 -0.04082 0.11739 D20 -1.02465 0.00282 0.00000 0.02090 0.02095 -1.00370 D21 0.87043 -0.00819 0.00000 -0.05774 -0.05766 0.81277 D22 -2.62394 -0.00394 0.00000 -0.04551 -0.04593 -2.66987 D23 1.94141 0.00252 0.00000 0.02157 0.02180 1.96321 D24 -2.44670 -0.00850 0.00000 -0.05707 -0.05681 -2.50351 D25 0.34212 -0.00425 0.00000 -0.04484 -0.04508 0.29704 D26 0.91534 -0.00239 0.00000 -0.03518 -0.03638 0.87895 D27 -1.59607 0.00285 0.00000 0.04158 0.03802 -1.55806 D28 2.90253 -0.00266 0.00000 -0.05014 -0.04756 2.85497 D29 -1.33584 0.00090 0.00000 -0.01086 -0.01141 -1.34725 D30 2.43594 0.00615 0.00000 0.06590 0.06299 2.49893 D31 0.65135 0.00064 0.00000 -0.02582 -0.02258 0.62877 D32 2.94424 -0.00004 0.00000 -0.01731 -0.01701 2.92724 D33 0.43283 0.00521 0.00000 0.05946 0.05739 0.49023 D34 -1.35175 -0.00031 0.00000 -0.03226 -0.02818 -1.37993 D35 -0.09693 0.00118 0.00000 0.03894 0.03983 -0.05710 D36 2.33944 -0.00893 0.00000 -0.09635 -0.09692 2.24252 D37 -1.22887 -0.00664 0.00000 -0.09592 -0.09573 -1.32460 D38 -2.22441 0.00674 0.00000 0.09871 0.09998 -2.12443 D39 0.21195 -0.00338 0.00000 -0.03658 -0.03677 0.17518 D40 2.92684 -0.00109 0.00000 -0.03615 -0.03559 2.89125 D41 1.64416 0.00268 0.00000 0.03716 0.03773 1.68189 D42 -2.20266 -0.00744 0.00000 -0.09812 -0.09902 -2.30168 D43 0.51222 -0.00514 0.00000 -0.09769 -0.09783 0.41439 Item Value Threshold Converged? Maximum Force 0.009595 0.000450 NO RMS Force 0.003461 0.000300 NO Maximum Displacement 0.176167 0.001800 NO RMS Displacement 0.050088 0.001200 NO Predicted change in Energy=-1.313183D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244069 -0.633651 -0.261173 2 6 0 -0.724112 0.646643 -0.134056 3 6 0 0.632213 0.920719 0.048943 4 6 0 1.629793 -0.012718 -0.027082 5 6 0 -0.598401 -1.619830 1.363953 6 6 0 0.723496 -1.389639 1.648321 7 1 0 1.110400 -1.078216 2.622230 8 1 0 -1.387017 -1.342999 2.079453 9 1 0 -2.335371 -0.714418 -0.107564 10 1 0 -1.427317 1.485550 0.008490 11 1 0 0.888210 1.925708 0.433714 12 1 0 1.748664 -0.765323 -0.810425 13 1 0 2.545059 0.184800 0.554890 14 1 0 -0.841235 -1.347355 -0.994607 15 1 0 1.484014 -1.891574 1.026280 16 1 0 -0.813842 -2.567846 0.831277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387684 0.000000 3 C 2.456150 1.395788 0.000000 4 C 2.949481 2.446848 1.368302 0.000000 5 C 2.007603 2.719693 3.114170 3.079389 0.000000 6 C 2.844116 3.069019 2.811422 2.350374 1.371592 7 H 3.749023 3.733320 3.293358 2.902397 2.190116 8 H 2.449926 3.049219 3.650299 3.912580 1.100223 9 H 1.105015 2.109347 3.391861 4.027578 2.449938 10 H 2.144134 1.103894 2.135962 3.404701 3.488232 11 H 3.402910 2.134936 1.106158 2.125976 3.955527 12 H 3.045565 2.926729 2.197206 1.092780 3.311618 13 H 3.961479 3.372747 2.111052 1.102460 3.713841 14 H 1.099807 2.174924 2.899002 2.970411 2.386633 15 H 3.268386 3.558756 3.096732 2.158917 2.127045 16 H 2.262665 3.357507 3.856580 3.638242 1.108554 6 7 8 9 10 6 C 0.000000 7 H 1.093242 0.000000 8 H 2.154603 2.569399 0.000000 9 H 3.591061 4.411061 2.465265 0.000000 10 H 3.947373 4.454721 3.505881 2.382832 0.000000 11 H 3.534674 3.723241 4.309241 4.201752 2.395040 12 H 2.736087 3.505482 4.303208 4.144387 3.977927 13 H 2.644342 2.815555 4.485497 5.006599 4.215480 14 H 3.071683 4.118595 3.122137 1.849296 3.061870 15 H 1.103296 1.829808 3.106916 4.154395 4.573479 16 H 2.102175 3.021460 1.840305 2.575202 4.181309 11 12 13 14 15 11 H 0.000000 12 H 3.087055 0.000000 13 H 2.406365 1.844197 0.000000 14 H 3.967874 2.660877 4.026839 0.000000 15 H 3.908677 2.170707 2.378941 3.128409 0.000000 16 H 4.821520 3.537048 4.351513 2.196406 2.403229 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 -0.365842 -1.407502 0.457485 2 6 0 0.795985 -1.184143 -0.267728 3 6 0 1.465175 0.040140 -0.306965 4 6 0 1.155179 1.119479 0.474817 5 6 0 -1.645513 0.009523 -0.162959 6 6 0 -1.071731 1.251120 -0.265319 7 1 0 -1.123205 1.894910 -1.147398 8 1 0 -2.069810 -0.491597 -1.045761 9 1 0 -0.932943 -2.310900 0.168818 10 1 0 1.116695 -1.952604 -0.992431 11 1 0 2.184847 0.186362 -1.134174 12 1 0 0.968703 1.102029 1.551428 13 1 0 1.404183 2.115704 0.073631 14 1 0 -0.432242 -1.160055 1.527034 15 1 0 -0.880337 1.813496 0.664392 16 1 0 -2.235406 -0.169040 0.758472 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3354389 3.6645805 2.3321170 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 141.0008739469 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999404 -0.000083 0.011476 -0.032549 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) = 0.137679825051 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006262145 0.011915431 -0.004855251 2 6 0.000010502 0.000478964 -0.001591748 3 6 -0.003598024 0.000811890 -0.003284832 4 6 0.006384070 0.007816791 0.014382630 5 6 -0.004445198 -0.011246475 0.004647773 6 6 0.015492133 -0.011075791 -0.015631447 7 1 -0.003491506 0.016345540 -0.003946195 8 1 0.000205992 0.004983235 -0.000793728 9 1 -0.000553591 -0.003555059 -0.001956557 10 1 -0.000308276 -0.000631689 0.003925372 11 1 -0.000865129 -0.000613142 0.002668260 12 1 -0.009707371 -0.006827439 0.004094088 13 1 0.003888586 0.001038432 -0.005291610 14 1 0.005946470 -0.002203441 0.004856316 15 1 0.000253640 -0.008660448 0.005989317 16 1 -0.002950153 0.001423200 -0.003212387 ------------------------------------------------------------------- Cartesian Forces: Max 0.016345540 RMS 0.006574049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008015845 RMS 0.003145533 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07199 -0.00093 0.00174 0.00858 0.00925 Eigenvalues --- 0.01204 0.01458 0.01981 0.02051 0.02622 Eigenvalues --- 0.03327 0.03839 0.04281 0.04626 0.05435 Eigenvalues --- 0.05628 0.06005 0.06137 0.06490 0.06901 Eigenvalues --- 0.08130 0.08483 0.08859 0.11059 0.11280 Eigenvalues --- 0.12252 0.13495 0.14836 0.31293 0.38225 Eigenvalues --- 0.38852 0.38938 0.38996 0.39523 0.40853 Eigenvalues --- 0.42072 0.42111 0.42404 0.43830 0.47232 Eigenvalues --- 0.65414 0.84259 Eigenvectors required to have negative eigenvalues: R2 R9 A21 D41 D42 1 0.68105 0.43077 -0.16940 -0.16690 -0.16135 D6 D24 D40 D37 D23 1 0.15753 -0.15501 0.14427 0.14290 -0.13714 RFO step: Lambda0=3.170749130D-05 Lambda=-2.47202544D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.05449217 RMS(Int)= 0.00235632 Iteration 2 RMS(Cart)= 0.00227707 RMS(Int)= 0.00136054 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00136054 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62234 -0.00041 0.00000 -0.00866 -0.00878 2.61356 R2 3.79382 0.00149 0.00000 0.10585 0.10547 3.89929 R3 2.08818 0.00053 0.00000 -0.00387 -0.00387 2.08430 R4 2.07833 0.00037 0.00000 -0.00300 -0.00300 2.07533 R5 2.63766 -0.00028 0.00000 -0.00326 -0.00272 2.63494 R6 2.08606 0.00022 0.00000 0.00048 0.00048 2.08654 R7 2.58572 0.00320 0.00000 0.00330 0.00401 2.58973 R8 2.09033 0.00017 0.00000 -0.00159 -0.00159 2.08875 R9 4.44156 -0.00745 0.00000 -0.18458 -0.18459 4.25698 R10 2.06506 0.00071 0.00000 0.00375 0.00375 2.06881 R11 2.08335 0.00062 0.00000 -0.00029 -0.00029 2.08306 R12 2.59193 0.00777 0.00000 0.02425 0.02369 2.61562 R13 2.07912 0.00059 0.00000 -0.00406 -0.00406 2.07506 R14 2.09486 0.00090 0.00000 -0.00620 -0.00620 2.08866 R15 2.06593 -0.00009 0.00000 -0.00029 -0.00029 2.06563 R16 2.08493 0.00074 0.00000 0.00192 0.00192 2.08684 A1 1.83232 0.00075 0.00000 -0.02542 -0.02580 1.80651 A2 2.00948 0.00062 0.00000 0.01610 0.01601 2.02549 A3 2.12065 0.00149 0.00000 0.02050 0.01851 2.13916 A4 1.74080 -0.00013 0.00000 -0.00194 -0.00171 1.73909 A5 1.67424 -0.00468 0.00000 -0.04592 -0.04523 1.62900 A6 1.98997 0.00028 0.00000 0.00732 0.00634 1.99630 A7 2.16190 0.00066 0.00000 -0.00744 -0.00798 2.15392 A8 2.06494 -0.00050 0.00000 0.00352 0.00377 2.06872 A9 2.04076 -0.00015 0.00000 0.00327 0.00358 2.04434 A10 2.17391 -0.00039 0.00000 -0.01585 -0.01558 2.15833 A11 2.03632 0.00018 0.00000 0.00866 0.00855 2.04487 A12 2.06053 0.00022 0.00000 0.00727 0.00714 2.06768 A13 1.64979 0.00257 0.00000 0.05807 0.05824 1.70803 A14 2.20057 -0.00199 0.00000 -0.00691 -0.00631 2.19426 A15 2.04173 0.00167 0.00000 0.01062 0.00962 2.05135 A16 1.72082 -0.00740 0.00000 -0.05249 -0.05239 1.66842 A17 1.61961 0.00357 0.00000 0.01528 0.01435 1.63395 A18 1.99488 0.00090 0.00000 -0.01029 -0.01022 1.98467 A19 1.97724 -0.00193 0.00000 -0.02483 -0.02619 1.95106 A20 1.74397 -0.00333 0.00000 -0.03374 -0.03282 1.71115 A21 1.53940 0.00137 0.00000 -0.00390 -0.00339 1.53602 A22 2.11035 0.00174 0.00000 0.01419 0.01272 2.12307 A23 2.01579 0.00080 0.00000 0.01250 0.01247 2.02826 A24 1.96965 0.00007 0.00000 0.01538 0.01463 1.98428 A25 1.89880 0.00104 0.00000 0.01766 0.01655 1.91535 A26 1.90887 -0.00718 0.00000 -0.10756 -0.10939 1.79948 A27 1.15800 0.00667 0.00000 0.13068 0.13215 1.29015 A28 2.18167 0.00070 0.00000 -0.00133 -0.00439 2.17729 A29 2.06133 0.00007 0.00000 -0.01544 -0.01927 2.04206 A30 1.96915 -0.00022 0.00000 0.01546 0.02212 1.99127 D1 0.95044 -0.00042 0.00000 0.00082 0.00102 0.95146 D2 -1.99628 -0.00044 0.00000 0.00439 0.00440 -1.99188 D3 2.84595 0.00014 0.00000 -0.00928 -0.00938 2.83657 D4 -0.10077 0.00011 0.00000 -0.00571 -0.00600 -0.10677 D5 -0.91396 0.00426 0.00000 0.06755 0.06832 -0.84565 D6 2.42250 0.00423 0.00000 0.07113 0.07170 2.49420 D7 -0.76973 -0.00093 0.00000 -0.06795 -0.06775 -0.83749 D8 1.49960 -0.00228 0.00000 -0.08894 -0.08851 1.41109 D9 -2.81329 -0.00210 0.00000 -0.07534 -0.07528 -2.88857 D10 -2.85500 -0.00181 0.00000 -0.07589 -0.07568 -2.93068 D11 -0.58567 -0.00316 0.00000 -0.09688 -0.09644 -0.68210 D12 1.38463 -0.00298 0.00000 -0.08328 -0.08320 1.30143 D13 1.40958 -0.00095 0.00000 -0.07203 -0.07159 1.33799 D14 -2.60428 -0.00230 0.00000 -0.09302 -0.09235 -2.69663 D15 -0.63398 -0.00212 0.00000 -0.07943 -0.07912 -0.71309 D16 0.13729 -0.00166 0.00000 -0.02920 -0.02915 0.10813 D17 -2.83181 -0.00175 0.00000 -0.03064 -0.03080 -2.86261 D18 3.08649 -0.00167 0.00000 -0.03269 -0.03245 3.05404 D19 0.11739 -0.00176 0.00000 -0.03412 -0.03409 0.08329 D20 -1.00370 0.00151 0.00000 -0.00055 -0.00078 -1.00448 D21 0.81277 -0.00640 0.00000 -0.02402 -0.02410 0.78866 D22 -2.66987 -0.00407 0.00000 -0.04931 -0.04976 -2.71962 D23 1.96321 0.00160 0.00000 0.00098 0.00097 1.96418 D24 -2.50351 -0.00631 0.00000 -0.02248 -0.02235 -2.52587 D25 0.29704 -0.00398 0.00000 -0.04777 -0.04801 0.24903 D26 0.87895 -0.00271 0.00000 -0.05091 -0.05190 0.82706 D27 -1.55806 0.00206 0.00000 0.03531 0.03148 -1.52658 D28 2.85497 -0.00176 0.00000 -0.05000 -0.04717 2.80780 D29 -1.34725 0.00030 0.00000 -0.04703 -0.04718 -1.39443 D30 2.49893 0.00507 0.00000 0.03919 0.03619 2.53512 D31 0.62877 0.00125 0.00000 -0.04612 -0.04246 0.58631 D32 2.92724 -0.00037 0.00000 -0.03290 -0.03291 2.89432 D33 0.49023 0.00440 0.00000 0.05332 0.05046 0.54068 D34 -1.37993 0.00058 0.00000 -0.03199 -0.02819 -1.40812 D35 -0.05710 0.00165 0.00000 0.07100 0.07155 0.01446 D36 2.24252 -0.00802 0.00000 -0.08391 -0.08435 2.15817 D37 -1.32460 -0.00651 0.00000 -0.08428 -0.08379 -1.40839 D38 -2.12443 0.00673 0.00000 0.13011 0.13104 -1.99340 D39 0.17518 -0.00293 0.00000 -0.02480 -0.02487 0.15031 D40 2.89125 -0.00142 0.00000 -0.02517 -0.02431 2.86694 D41 1.68189 0.00266 0.00000 0.05888 0.05903 1.74092 D42 -2.30168 -0.00700 0.00000 -0.09603 -0.09688 -2.39856 D43 0.41439 -0.00549 0.00000 -0.09640 -0.09632 0.31807 Item Value Threshold Converged? Maximum Force 0.008016 0.000450 NO RMS Force 0.003146 0.000300 NO Maximum Displacement 0.218936 0.001800 NO RMS Displacement 0.054398 0.001200 NO Predicted change in Energy=-1.152931D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243575 -0.619090 -0.303532 2 6 0 -0.740767 0.658447 -0.136565 3 6 0 0.609760 0.929872 0.079328 4 6 0 1.593781 -0.022524 0.027263 5 6 0 -0.580595 -1.620959 1.374085 6 6 0 0.767600 -1.405661 1.601743 7 1 0 1.186793 -1.004904 2.528301 8 1 0 -1.347044 -1.267956 2.076729 9 1 0 -2.332316 -0.732664 -0.168337 10 1 0 -1.451881 1.489401 0.015013 11 1 0 0.867447 1.933188 0.464925 12 1 0 1.699232 -0.791067 -0.745224 13 1 0 2.522752 0.173454 0.587342 14 1 0 -0.794222 -1.345693 -0.993617 15 1 0 1.478596 -2.007430 1.008567 16 1 0 -0.845079 -2.566559 0.866624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383038 0.000000 3 C 2.445550 1.394348 0.000000 4 C 2.918202 2.437350 1.370425 0.000000 5 C 2.063416 2.739236 3.098400 3.016096 0.000000 6 C 2.879860 3.091510 2.792378 2.252694 1.384128 7 H 3.751642 3.685612 3.173924 2.717701 2.198954 8 H 2.469286 2.996209 3.556563 3.794715 1.098072 9 H 1.102966 2.114054 3.388388 3.994595 2.497330 10 H 2.142568 1.104148 2.137189 3.400312 3.504363 11 H 3.400156 2.138482 1.105319 2.131646 3.944028 12 H 2.980735 2.902612 2.197377 1.094767 3.221460 13 H 3.950570 3.377843 2.118911 1.102309 3.670102 14 H 1.098220 2.180360 2.881071 2.914709 2.393203 15 H 3.325553 3.652917 3.200954 2.217223 2.126789 16 H 2.306664 3.379043 3.867999 3.622800 1.105272 6 7 8 9 10 6 C 0.000000 7 H 1.093087 0.000000 8 H 2.171703 2.587170 0.000000 9 H 3.632573 4.441857 2.509505 0.000000 10 H 3.978089 4.415968 3.444515 2.397156 0.000000 11 H 3.528489 3.604426 4.212980 4.212632 2.403882 12 H 2.598831 3.320284 4.179790 4.073032 3.963333 13 H 2.569664 2.634508 4.389904 4.996377 4.225753 14 H 3.029650 4.055177 3.120685 1.850033 3.080196 15 H 1.104309 1.843854 3.109989 4.187264 4.669333 16 H 2.118683 3.054250 1.844638 2.578019 4.188587 11 12 13 14 15 11 H 0.000000 12 H 3.094817 0.000000 13 H 2.419026 1.839625 0.000000 14 H 3.954686 2.566442 3.976124 0.000000 15 H 4.024614 2.145694 2.454374 3.100377 0.000000 16 H 4.831338 3.496276 4.350627 2.225667 2.394209 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 -0.087989 -1.465662 0.470473 2 6 0 1.009820 -1.036717 -0.253140 3 6 0 1.429869 0.292179 -0.295566 4 6 0 0.877906 1.288051 0.467087 5 6 0 -1.617440 -0.262436 -0.215610 6 6 0 -1.250768 1.072058 -0.237700 7 1 0 -1.285116 1.713069 -1.122440 8 1 0 -1.843895 -0.812987 -1.138310 9 1 0 -0.493105 -2.454076 0.195786 10 1 0 1.471177 -1.733916 -0.974393 11 1 0 2.134284 0.573302 -1.099618 12 1 0 0.644256 1.220679 1.534506 13 1 0 0.968879 2.322613 0.097641 14 1 0 -0.251132 -1.184456 1.519470 15 1 0 -1.299594 1.621329 0.719074 16 1 0 -2.214146 -0.590397 0.655027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3119021 3.7342666 2.3497579 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 141.1916320754 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995942 -0.002315 0.010260 -0.089383 Ang= -10.33 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) = 0.127138138316 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0059 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006005910 0.004956800 -0.001674846 2 6 0.001058661 0.002859284 0.000148542 3 6 -0.004633574 0.002630156 -0.003625141 4 6 0.008920803 0.002329926 0.013722740 5 6 0.006695222 -0.005464223 0.004264772 6 6 0.000458065 -0.009686967 -0.017577234 7 1 -0.003339765 0.011898078 -0.004167901 8 1 0.000920955 0.004259352 -0.000490748 9 1 -0.000736010 -0.003037149 -0.002093437 10 1 -0.000266757 -0.000665378 0.002924966 11 1 -0.000742355 -0.000600938 0.002053354 12 1 -0.009037711 -0.004226541 0.002712605 13 1 0.003312473 0.001463056 -0.004548490 14 1 0.005299351 -0.001121833 0.003514311 15 1 0.000669463 -0.006736528 0.007117483 16 1 -0.002572910 0.001142904 -0.002280974 ------------------------------------------------------------------- Cartesian Forces: Max 0.017577234 RMS 0.005387436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006408141 RMS 0.002598392 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07154 -0.00035 0.00516 0.00911 0.01006 Eigenvalues --- 0.01214 0.01489 0.01940 0.02066 0.02598 Eigenvalues --- 0.03312 0.03847 0.04253 0.04597 0.05403 Eigenvalues --- 0.05602 0.06024 0.06174 0.06447 0.06885 Eigenvalues --- 0.08031 0.08405 0.08781 0.10806 0.11268 Eigenvalues --- 0.12228 0.13311 0.14696 0.31813 0.38223 Eigenvalues --- 0.38851 0.38938 0.38996 0.39516 0.40845 Eigenvalues --- 0.42070 0.42112 0.42404 0.43884 0.47298 Eigenvalues --- 0.65287 0.84292 Eigenvectors required to have negative eigenvalues: R2 R9 D41 A21 D24 1 -0.66836 -0.45031 0.17534 0.16495 0.15531 D42 D6 D37 D40 D23 1 0.15530 -0.15228 -0.14756 -0.14724 0.13865 RFO step: Lambda0=1.778025519D-04 Lambda=-1.78869152D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.526 Iteration 1 RMS(Cart)= 0.06144938 RMS(Int)= 0.00258209 Iteration 2 RMS(Cart)= 0.00305810 RMS(Int)= 0.00125985 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00125985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61356 0.00224 0.00000 -0.00743 -0.00758 2.60599 R2 3.89929 -0.00109 0.00000 0.11592 0.11556 4.01485 R3 2.08430 0.00078 0.00000 -0.00388 -0.00388 2.08042 R4 2.07533 0.00070 0.00000 -0.00109 -0.00109 2.07424 R5 2.63494 -0.00061 0.00000 0.00918 0.00983 2.64477 R6 2.08654 0.00007 0.00000 0.00063 0.00063 2.08717 R7 2.58973 0.00491 0.00000 0.01040 0.01127 2.60099 R8 2.08875 0.00000 0.00000 -0.00155 -0.00155 2.08720 R9 4.25698 -0.00615 0.00000 -0.16110 -0.16118 4.09580 R10 2.06881 0.00018 0.00000 0.00301 0.00301 2.07183 R11 2.08306 0.00074 0.00000 -0.00015 -0.00015 2.08291 R12 2.61562 -0.00485 0.00000 -0.03659 -0.03730 2.57833 R13 2.07506 0.00041 0.00000 -0.00174 -0.00174 2.07332 R14 2.08866 0.00069 0.00000 -0.00412 -0.00412 2.08455 R15 2.06563 -0.00045 0.00000 0.00285 0.00285 2.06848 R16 2.08684 0.00028 0.00000 0.00594 0.00594 2.09278 A1 1.80651 -0.00052 0.00000 -0.04979 -0.05063 1.75588 A2 2.02549 0.00055 0.00000 0.02399 0.02424 2.04973 A3 2.13916 0.00078 0.00000 -0.00200 -0.00488 2.13428 A4 1.73909 0.00076 0.00000 0.00831 0.00905 1.74814 A5 1.62900 -0.00313 0.00000 -0.03223 -0.03253 1.59647 A6 1.99630 0.00020 0.00000 0.01751 0.01697 2.01327 A7 2.15392 0.00007 0.00000 0.00116 -0.00009 2.15383 A8 2.06872 -0.00023 0.00000 0.00187 0.00250 2.07121 A9 2.04434 0.00013 0.00000 -0.00111 -0.00054 2.04380 A10 2.15833 -0.00054 0.00000 -0.00321 -0.00338 2.15495 A11 2.04487 0.00020 0.00000 0.00099 0.00110 2.04597 A12 2.06768 0.00027 0.00000 0.00319 0.00323 2.07091 A13 1.70803 0.00066 0.00000 0.03738 0.03587 1.74390 A14 2.19426 -0.00184 0.00000 -0.03181 -0.03145 2.16280 A15 2.05135 0.00086 0.00000 0.00852 0.00708 2.05843 A16 1.66842 -0.00541 0.00000 -0.07447 -0.07404 1.59438 A17 1.63395 0.00425 0.00000 0.04670 0.04636 1.68032 A18 1.98467 0.00133 0.00000 0.02163 0.02267 2.00734 A19 1.95106 0.00013 0.00000 -0.02575 -0.02797 1.92308 A20 1.71115 -0.00323 0.00000 -0.04048 -0.03849 1.67266 A21 1.53602 0.00070 0.00000 -0.02193 -0.02089 1.51512 A22 2.12307 0.00081 0.00000 0.02073 0.01864 2.14171 A23 2.02826 0.00029 0.00000 0.02678 0.02633 2.05459 A24 1.98428 0.00033 0.00000 0.00232 0.00055 1.98482 A25 1.91535 0.00238 0.00000 0.04127 0.03886 1.95421 A26 1.79948 -0.00641 0.00000 -0.11185 -0.11168 1.68780 A27 1.29015 0.00543 0.00000 0.11465 0.11506 1.40521 A28 2.17729 -0.00039 0.00000 -0.00187 -0.00216 2.17513 A29 2.04206 0.00026 0.00000 -0.00027 -0.00484 2.03722 A30 1.99127 0.00011 0.00000 -0.00668 -0.00218 1.98909 D1 0.95146 -0.00082 0.00000 0.00923 0.00941 0.96087 D2 -1.99188 -0.00067 0.00000 -0.00227 -0.00223 -1.99410 D3 2.83657 0.00001 0.00000 -0.00052 -0.00078 2.83579 D4 -0.10677 0.00015 0.00000 -0.01201 -0.01242 -0.11918 D5 -0.84565 0.00316 0.00000 0.08569 0.08597 -0.75967 D6 2.49420 0.00331 0.00000 0.07420 0.07434 2.56854 D7 -0.83749 -0.00113 0.00000 -0.09602 -0.09550 -0.93299 D8 1.41109 -0.00213 0.00000 -0.10971 -0.10920 1.30188 D9 -2.88857 -0.00177 0.00000 -0.11138 -0.11116 -2.99973 D10 -2.93068 -0.00184 0.00000 -0.10843 -0.10814 -3.03882 D11 -0.68210 -0.00283 0.00000 -0.12212 -0.12184 -0.80395 D12 1.30143 -0.00248 0.00000 -0.12379 -0.12380 1.17763 D13 1.33799 -0.00147 0.00000 -0.12063 -0.11973 1.21826 D14 -2.69663 -0.00247 0.00000 -0.13432 -0.13343 -2.83006 D15 -0.71309 -0.00212 0.00000 -0.13599 -0.13539 -0.84848 D16 0.10813 -0.00142 0.00000 -0.03260 -0.03293 0.07520 D17 -2.86261 -0.00098 0.00000 -0.03963 -0.03987 -2.90248 D18 3.05404 -0.00161 0.00000 -0.02095 -0.02115 3.03289 D19 0.08329 -0.00117 0.00000 -0.02797 -0.02809 0.05520 D20 -1.00448 0.00248 0.00000 0.01856 0.01845 -0.98603 D21 0.78866 -0.00443 0.00000 -0.05688 -0.05693 0.73173 D22 -2.71962 -0.00295 0.00000 -0.05733 -0.05731 -2.77694 D23 1.96418 0.00203 0.00000 0.02546 0.02527 1.98945 D24 -2.52587 -0.00489 0.00000 -0.04998 -0.05010 -2.57597 D25 0.24903 -0.00340 0.00000 -0.05043 -0.05049 0.19855 D26 0.82706 -0.00208 0.00000 -0.09238 -0.09436 0.73270 D27 -1.52658 0.00151 0.00000 -0.03578 -0.03812 -1.56470 D28 2.80780 -0.00073 0.00000 -0.06871 -0.06620 2.74160 D29 -1.39443 0.00102 0.00000 -0.04950 -0.05112 -1.44555 D30 2.53512 0.00461 0.00000 0.00710 0.00512 2.54024 D31 0.58631 0.00236 0.00000 -0.02583 -0.02297 0.56335 D32 2.89432 -0.00029 0.00000 -0.06926 -0.06983 2.82449 D33 0.54068 0.00330 0.00000 -0.01266 -0.01359 0.52709 D34 -1.40812 0.00105 0.00000 -0.04559 -0.04168 -1.44980 D35 0.01446 0.00154 0.00000 0.11010 0.11110 0.12556 D36 2.15817 -0.00589 0.00000 -0.01554 -0.01565 2.14252 D37 -1.40839 -0.00592 0.00000 -0.04168 -0.04095 -1.44934 D38 -1.99340 0.00530 0.00000 0.17327 0.17467 -1.81873 D39 0.15031 -0.00213 0.00000 0.04763 0.04793 0.19824 D40 2.86694 -0.00216 0.00000 0.02148 0.02262 2.88956 D41 1.74092 0.00260 0.00000 0.08194 0.08196 1.82288 D42 -2.39856 -0.00483 0.00000 -0.04371 -0.04478 -2.44334 D43 0.31807 -0.00486 0.00000 -0.06985 -0.07009 0.24798 Item Value Threshold Converged? Maximum Force 0.006408 0.000450 NO RMS Force 0.002598 0.000300 NO Maximum Displacement 0.213575 0.001800 NO RMS Displacement 0.061801 0.001200 NO Predicted change in Energy=-8.503678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245305 -0.618225 -0.351476 2 6 0 -0.759337 0.653818 -0.133620 3 6 0 0.589442 0.930989 0.116811 4 6 0 1.579175 -0.025016 0.086436 5 6 0 -0.554461 -1.605683 1.398222 6 6 0 0.790430 -1.425277 1.540665 7 1 0 1.268703 -0.980319 2.418962 8 1 0 -1.288404 -1.154937 2.077857 9 1 0 -2.330292 -0.771856 -0.245618 10 1 0 -1.479387 1.476803 0.021633 11 1 0 0.835463 1.935929 0.503447 12 1 0 1.646274 -0.812226 -0.673702 13 1 0 2.519133 0.187584 0.621400 14 1 0 -0.729150 -1.340443 -0.997077 15 1 0 1.447914 -2.107964 0.967861 16 1 0 -0.899716 -2.543324 0.930843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379029 0.000000 3 C 2.446559 1.399551 0.000000 4 C 2.919135 2.444971 1.376387 0.000000 5 C 2.124566 2.737492 3.063533 2.961704 0.000000 6 C 2.894088 3.086689 2.760389 2.167402 1.364393 7 H 3.758547 3.646784 3.068289 2.539621 2.181035 8 H 2.488288 2.905536 3.423900 3.669535 1.097154 9 H 1.100912 2.124380 3.399394 3.993991 2.559503 10 H 2.140829 1.104481 2.141734 3.408000 3.500315 11 H 3.403556 2.143140 1.104499 2.138297 3.908392 12 H 2.915938 2.868439 2.186459 1.096363 3.125008 13 H 3.970744 3.396439 2.128607 1.102228 3.642284 14 H 1.097641 2.173373 2.852864 2.869270 2.416263 15 H 3.348641 3.703060 3.270549 2.265570 2.108791 16 H 2.338756 3.372612 3.866664 3.633153 1.103094 6 7 8 9 10 6 C 0.000000 7 H 1.094595 0.000000 8 H 2.164072 2.585660 0.000000 9 H 3.654679 4.482880 2.575037 0.000000 10 H 3.985172 4.397344 3.345234 2.419076 0.000000 11 H 3.517891 3.515878 4.067313 4.232636 2.408625 12 H 2.451881 3.120158 4.037432 3.999746 3.936102 13 H 2.536687 2.481694 4.291965 5.018881 4.243815 14 H 2.959131 3.973717 3.130878 1.857859 3.088284 15 H 1.107453 1.846455 3.102867 4.187190 4.723874 16 H 2.116248 3.059334 1.842373 2.562950 4.162223 11 12 13 14 15 11 H 0.000000 12 H 3.097653 0.000000 13 H 2.430096 1.854398 0.000000 14 H 3.928639 2.454837 3.937724 0.000000 15 H 4.116290 2.100716 2.556772 3.031447 0.000000 16 H 4.822575 3.471790 4.386587 2.278791 2.387944 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 0.250550 -1.466853 0.493567 2 6 0 1.213284 -0.805768 -0.239802 3 6 0 1.320947 0.588721 -0.290347 4 6 0 0.532920 1.438301 0.452397 5 6 0 -1.513939 -0.572562 -0.281420 6 6 0 -1.430646 0.786442 -0.193448 7 1 0 -1.519733 1.471305 -1.042661 8 1 0 -1.498158 -1.106753 -1.239616 9 1 0 0.058884 -2.522021 0.244787 10 1 0 1.823517 -1.383839 -0.956271 11 1 0 1.966562 1.017488 -1.077277 12 1 0 0.272071 1.268466 1.503646 13 1 0 0.432365 2.481127 0.109891 14 1 0 -0.014148 -1.169594 1.516498 15 1 0 -1.699992 1.239905 0.780346 16 1 0 -2.060065 -1.105772 0.514978 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3035017 3.8045184 2.3742380 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 141.5240012907 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993983 -0.004239 0.008211 -0.109145 Ang= -12.58 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) = 0.120004581954 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002452174 0.006082009 -0.002039860 2 6 0.002794044 0.002358176 0.000510073 3 6 -0.002321007 -0.000549167 -0.004160490 4 6 0.001819108 0.006836474 0.006960122 5 6 -0.013965965 -0.006967087 0.001747149 6 6 0.017828548 -0.009914181 -0.006996102 7 1 -0.002854313 0.009161140 -0.002635678 8 1 0.000930264 0.003515895 0.000252851 9 1 -0.000215887 -0.002406384 -0.002206351 10 1 0.000069414 -0.000773522 0.002671523 11 1 -0.000751446 -0.000798204 0.001881616 12 1 -0.005117296 -0.001767793 0.000955531 13 1 0.002161511 0.000439886 -0.004709151 14 1 0.003566777 -0.001617798 0.003629067 15 1 0.001003138 -0.004356765 0.006934040 16 1 -0.002494717 0.000757322 -0.002794340 ------------------------------------------------------------------- Cartesian Forces: Max 0.017828548 RMS 0.004995758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014540299 RMS 0.002422702 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07125 -0.00262 0.00390 0.00903 0.01176 Eigenvalues --- 0.01300 0.01781 0.01955 0.02195 0.02562 Eigenvalues --- 0.03282 0.03877 0.04219 0.04525 0.05371 Eigenvalues --- 0.05560 0.05973 0.06169 0.06476 0.06865 Eigenvalues --- 0.07913 0.08255 0.08642 0.10537 0.11282 Eigenvalues --- 0.12232 0.13066 0.14547 0.32530 0.38221 Eigenvalues --- 0.38849 0.38935 0.38994 0.39490 0.40834 Eigenvalues --- 0.42069 0.42110 0.42403 0.44018 0.47270 Eigenvalues --- 0.65082 0.84224 Eigenvectors required to have negative eigenvalues: R2 R9 D41 D42 A21 1 0.66840 0.44734 -0.17512 -0.16011 -0.15895 D24 D6 D40 D37 D23 1 -0.15720 0.15621 0.14899 0.14175 -0.14098 RFO step: Lambda0=8.016346629D-07 Lambda=-1.27088996D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.08485826 RMS(Int)= 0.00758210 Iteration 2 RMS(Cart)= 0.00727413 RMS(Int)= 0.00240801 Iteration 3 RMS(Cart)= 0.00005516 RMS(Int)= 0.00240732 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00240732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60599 0.00092 0.00000 -0.00323 -0.00312 2.60287 R2 4.01485 -0.00033 0.00000 -0.01311 -0.01425 4.00059 R3 2.08042 0.00034 0.00000 -0.00217 -0.00217 2.07825 R4 2.07424 0.00061 0.00000 0.00345 0.00345 2.07770 R5 2.64477 -0.00331 0.00000 -0.00895 -0.00876 2.63601 R6 2.08717 -0.00025 0.00000 -0.00290 -0.00290 2.08426 R7 2.60099 -0.00035 0.00000 -0.00845 -0.00843 2.59256 R8 2.08720 -0.00023 0.00000 -0.00026 -0.00026 2.08694 R9 4.09580 0.00165 0.00000 -0.02958 -0.02863 4.06717 R10 2.07183 0.00029 0.00000 0.00699 0.00699 2.07881 R11 2.08291 -0.00036 0.00000 0.00038 0.00038 2.08329 R12 2.57833 0.01454 0.00000 0.08177 0.08173 2.66006 R13 2.07332 0.00098 0.00000 -0.00145 -0.00145 2.07187 R14 2.08455 0.00132 0.00000 -0.00130 -0.00130 2.08325 R15 2.06848 0.00036 0.00000 0.00099 0.00099 2.06947 R16 2.09278 -0.00031 0.00000 -0.01026 -0.01026 2.08253 A1 1.75588 0.00130 0.00000 -0.01824 -0.02192 1.73396 A2 2.04973 0.00045 0.00000 0.02606 0.02600 2.07573 A3 2.13428 0.00053 0.00000 -0.00305 -0.00517 2.12911 A4 1.74814 -0.00076 0.00000 0.01586 0.01783 1.76598 A5 1.59647 -0.00264 0.00000 -0.07259 -0.07220 1.52427 A6 2.01327 -0.00011 0.00000 0.00965 0.00895 2.02222 A7 2.15383 0.00076 0.00000 -0.02896 -0.03024 2.12359 A8 2.07121 -0.00049 0.00000 0.01480 0.01540 2.08661 A9 2.04380 -0.00020 0.00000 0.01703 0.01752 2.06132 A10 2.15495 0.00066 0.00000 -0.02320 -0.02446 2.13048 A11 2.04597 -0.00039 0.00000 0.01269 0.01333 2.05930 A12 2.07091 -0.00022 0.00000 0.01173 0.01233 2.08323 A13 1.74390 0.00209 0.00000 0.03837 0.03898 1.78289 A14 2.16280 -0.00146 0.00000 0.00129 -0.00011 2.16270 A15 2.05843 0.00047 0.00000 0.01456 0.01414 2.07257 A16 1.59438 -0.00274 0.00000 0.00716 0.00673 1.60111 A17 1.68032 0.00182 0.00000 0.01283 0.01180 1.69211 A18 2.00734 0.00058 0.00000 -0.03760 -0.03784 1.96949 A19 1.92308 -0.00158 0.00000 -0.02617 -0.02913 1.89395 A20 1.67266 -0.00122 0.00000 -0.03829 -0.03953 1.63312 A21 1.51512 0.00062 0.00000 0.02181 0.02375 1.53888 A22 2.14171 -0.00012 0.00000 -0.02120 -0.02253 2.11917 A23 2.05459 0.00100 0.00000 0.00739 0.00741 2.06200 A24 1.98482 0.00028 0.00000 0.04053 0.04053 2.02535 A25 1.95421 -0.00250 0.00000 -0.03732 -0.04233 1.91188 A26 1.68780 -0.00245 0.00000 -0.13463 -0.14269 1.54511 A27 1.40521 0.00548 0.00000 0.18551 0.18493 1.59014 A28 2.17513 -0.00031 0.00000 -0.04268 -0.05400 2.12113 A29 2.03722 0.00041 0.00000 0.00220 0.00317 2.04039 A30 1.98909 0.00016 0.00000 0.05768 0.06639 2.05548 D1 0.96087 0.00128 0.00000 0.06417 0.06318 1.02405 D2 -1.99410 0.00084 0.00000 0.04371 0.04321 -1.95089 D3 2.83579 0.00132 0.00000 0.08129 0.08012 2.91591 D4 -0.11918 0.00089 0.00000 0.06083 0.06015 -0.05903 D5 -0.75967 0.00346 0.00000 0.16552 0.16565 -0.59402 D6 2.56854 0.00303 0.00000 0.14506 0.14568 2.71422 D7 -0.93299 -0.00024 0.00000 -0.15616 -0.15723 -1.09022 D8 1.30188 -0.00170 0.00000 -0.21229 -0.21270 1.08918 D9 -2.99973 -0.00134 0.00000 -0.16901 -0.16995 3.11351 D10 -3.03882 -0.00089 0.00000 -0.18326 -0.18352 3.06085 D11 -0.80395 -0.00235 0.00000 -0.23938 -0.23898 -1.04293 D12 1.17763 -0.00199 0.00000 -0.19610 -0.19623 0.98140 D13 1.21826 -0.00013 0.00000 -0.17957 -0.17932 1.03894 D14 -2.83006 -0.00159 0.00000 -0.23570 -0.23478 -3.06484 D15 -0.84848 -0.00123 0.00000 -0.19242 -0.19203 -1.04051 D16 0.07520 -0.00037 0.00000 -0.01171 -0.01157 0.06364 D17 -2.90248 -0.00069 0.00000 -0.02179 -0.02166 -2.92414 D18 3.03289 0.00002 0.00000 0.00833 0.00801 3.04090 D19 0.05520 -0.00030 0.00000 -0.00175 -0.00208 0.05313 D20 -0.98603 0.00000 0.00000 -0.01512 -0.01502 -1.00105 D21 0.73173 -0.00232 0.00000 0.02117 0.02117 0.75290 D22 -2.77694 -0.00349 0.00000 -0.05683 -0.05724 -2.83417 D23 1.98945 0.00031 0.00000 -0.00488 -0.00477 1.98469 D24 -2.57597 -0.00201 0.00000 0.03141 0.03142 -2.54455 D25 0.19855 -0.00317 0.00000 -0.04658 -0.04699 0.15156 D26 0.73270 -0.00193 0.00000 -0.07983 -0.07818 0.65453 D27 -1.56470 0.00131 0.00000 0.07715 0.07084 -1.49386 D28 2.74160 0.00052 0.00000 -0.00951 -0.00746 2.73414 D29 -1.44555 -0.00012 0.00000 -0.08857 -0.08641 -1.53196 D30 2.54024 0.00312 0.00000 0.06842 0.06260 2.60284 D31 0.56335 0.00233 0.00000 -0.01825 -0.01570 0.54765 D32 2.82449 -0.00048 0.00000 -0.05258 -0.05009 2.77439 D33 0.52709 0.00276 0.00000 0.10441 0.09892 0.62601 D34 -1.44980 0.00196 0.00000 0.01774 0.02062 -1.42918 D35 0.12556 0.00127 0.00000 0.13504 0.13196 0.25751 D36 2.14252 -0.00491 0.00000 -0.12813 -0.12731 2.01521 D37 -1.44934 -0.00416 0.00000 -0.06789 -0.06851 -1.51785 D38 -1.81873 0.00431 0.00000 0.22237 0.22003 -1.59869 D39 0.19824 -0.00187 0.00000 -0.04080 -0.03923 0.15900 D40 2.88956 -0.00112 0.00000 0.01944 0.01957 2.90913 D41 1.82288 0.00156 0.00000 0.14961 0.14688 1.96976 D42 -2.44334 -0.00462 0.00000 -0.11356 -0.11239 -2.55573 D43 0.24798 -0.00387 0.00000 -0.05332 -0.05359 0.19440 Item Value Threshold Converged? Maximum Force 0.014540 0.000450 NO RMS Force 0.002423 0.000300 NO Maximum Displacement 0.330685 0.001800 NO RMS Displacement 0.088295 0.001200 NO Predicted change in Energy=-9.629326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203057 -0.625694 -0.374036 2 6 0 -0.779663 0.655805 -0.098952 3 6 0 0.559136 0.943691 0.166623 4 6 0 1.537980 -0.015074 0.097248 5 6 0 -0.574930 -1.584867 1.405635 6 6 0 0.826792 -1.490484 1.493518 7 1 0 1.313602 -0.925316 2.295318 8 1 0 -1.229644 -0.979947 2.043977 9 1 0 -2.281020 -0.843384 -0.364624 10 1 0 -1.525423 1.450708 0.069742 11 1 0 0.803058 1.937473 0.581968 12 1 0 1.609507 -0.762107 -0.707088 13 1 0 2.505545 0.178437 0.588902 14 1 0 -0.573817 -1.342114 -0.921421 15 1 0 1.412064 -2.278210 0.992116 16 1 0 -1.009648 -2.519065 1.013719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377379 0.000000 3 C 2.420869 1.394917 0.000000 4 C 2.847499 2.420753 1.371925 0.000000 5 C 2.117023 2.706715 3.035599 2.939475 0.000000 6 C 2.890659 3.118207 2.785229 2.152253 1.407642 7 H 3.680869 3.551652 2.931509 2.389643 2.189314 8 H 2.443971 2.733187 3.228711 3.518590 1.096385 9 H 1.099764 2.138275 3.397403 3.934995 2.567948 10 H 2.147628 1.102945 2.147520 3.396132 3.450039 11 H 3.392384 2.147402 1.104360 2.141846 3.870938 12 H 2.835498 2.844018 2.185497 1.100059 3.148380 13 H 3.915049 3.390224 2.133645 1.102430 3.642199 14 H 1.099469 2.170370 2.773505 2.694143 2.339684 15 H 3.381722 3.821327 3.433595 2.436889 2.144730 16 H 2.355446 3.372051 3.894783 3.687858 1.102408 6 7 8 9 10 6 C 0.000000 7 H 1.095117 0.000000 8 H 2.189197 2.556219 0.000000 9 H 3.678305 4.472506 2.631616 0.000000 10 H 4.026248 4.319576 3.145342 2.454070 0.000000 11 H 3.547165 3.375171 3.844566 4.259195 2.433339 12 H 2.446598 3.021363 3.959368 3.906416 3.915074 13 H 2.534135 2.356025 4.172617 4.986435 4.258745 14 H 2.795648 3.752796 3.058572 1.863679 3.112526 15 H 1.102025 1.881051 3.125783 4.187880 4.835746 16 H 2.158864 3.095160 1.865131 2.514781 4.112933 11 12 13 14 15 11 H 0.000000 12 H 3.098347 0.000000 13 H 2.448003 1.834964 0.000000 14 H 3.861561 2.269196 3.751748 0.000000 15 H 4.279146 2.285793 2.719080 2.912323 0.000000 16 H 4.830429 3.592778 4.451243 2.306497 2.433756 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 0.368441 -1.398842 0.540421 2 6 0 1.275636 -0.707162 -0.231425 3 6 0 1.264190 0.685841 -0.303580 4 6 0 0.400780 1.446812 0.443163 5 6 0 -1.428681 -0.714726 -0.345089 6 6 0 -1.517238 0.677660 -0.158340 7 1 0 -1.498250 1.371470 -1.005423 8 1 0 -1.190683 -1.146029 -1.324576 9 1 0 0.273230 -2.485918 0.403735 10 1 0 1.927748 -1.258271 -0.929649 11 1 0 1.869769 1.169048 -1.090598 12 1 0 0.179818 1.260991 1.504660 13 1 0 0.223884 2.493610 0.146057 14 1 0 -0.009392 -1.000272 1.492900 15 1 0 -1.975716 1.026662 0.781050 16 1 0 -1.979180 -1.368785 0.350944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3675871 3.8006673 2.4119851 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 141.8124762699 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999012 0.001978 0.008967 -0.043474 Ang= 5.09 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) = 0.115610903541 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 -0.002188255 -0.004055294 0.002167056 2 6 -0.000264072 0.005251578 -0.000955034 3 6 -0.005512698 0.006961757 -0.001240818 4 6 0.014515346 -0.007677831 0.004219223 5 6 0.027429169 -0.000636643 -0.000295035 6 6 -0.030399902 -0.000169565 -0.009714713 7 1 -0.000675631 0.000477064 -0.000145871 8 1 0.001550653 -0.000350028 0.001649502 9 1 0.000369928 -0.001287352 -0.001894089 10 1 -0.000101669 -0.000597626 0.001193401 11 1 -0.000632247 -0.001237932 0.001600357 12 1 -0.006563498 -0.001895691 0.002531182 13 1 0.001253499 0.001552522 -0.002440060 14 1 0.000147439 0.000699758 -0.001731565 15 1 0.001831761 0.001385420 0.004296605 16 1 -0.000759822 0.001579863 0.000759857 ------------------------------------------------------------------- Cartesian Forces: Max 0.030399902 RMS 0.006930119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026466705 RMS 0.003351432 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07073 -0.00194 0.00703 0.00948 0.01239 Eigenvalues --- 0.01348 0.01780 0.01929 0.02170 0.02548 Eigenvalues --- 0.03262 0.03867 0.04167 0.04505 0.05370 Eigenvalues --- 0.05482 0.05947 0.06256 0.06325 0.06832 Eigenvalues --- 0.07780 0.08143 0.08505 0.10183 0.11300 Eigenvalues --- 0.12237 0.12743 0.14360 0.33709 0.38217 Eigenvalues --- 0.38847 0.38935 0.38992 0.39451 0.40819 Eigenvalues --- 0.42068 0.42110 0.42403 0.44260 0.47354 Eigenvalues --- 0.64656 0.84270 Eigenvectors required to have negative eigenvalues: R2 R9 D41 D42 D24 1 0.66582 0.44875 -0.17564 -0.16420 -0.15901 D6 A21 D40 D23 D37 1 0.15899 -0.15377 0.14976 -0.14307 0.13633 RFO step: Lambda0=1.385269062D-05 Lambda=-6.82257475D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08949880 RMS(Int)= 0.00825215 Iteration 2 RMS(Cart)= 0.00751238 RMS(Int)= 0.00148539 Iteration 3 RMS(Cart)= 0.00007747 RMS(Int)= 0.00148290 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00148290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60287 0.00433 0.00000 0.00232 0.00290 2.60577 R2 4.00059 0.00058 0.00000 -0.01967 -0.01980 3.98079 R3 2.07825 -0.00012 0.00000 0.00051 0.00051 2.07877 R4 2.07770 0.00049 0.00000 0.00453 0.00453 2.08222 R5 2.63601 0.00039 0.00000 -0.00104 -0.00088 2.63513 R6 2.08426 -0.00018 0.00000 -0.00096 -0.00096 2.08331 R7 2.59256 0.00869 0.00000 0.01895 0.01853 2.61109 R8 2.08694 -0.00065 0.00000 -0.00427 -0.00427 2.08267 R9 4.06717 -0.00284 0.00000 -0.05511 -0.05512 4.01205 R10 2.07881 -0.00099 0.00000 -0.00299 -0.00299 2.07582 R11 2.08329 0.00028 0.00000 -0.00976 -0.00976 2.07353 R12 2.66006 -0.02647 0.00000 -0.06687 -0.06698 2.59308 R13 2.07187 -0.00016 0.00000 0.00580 0.00580 2.07766 R14 2.08325 -0.00131 0.00000 0.00015 0.00015 2.08339 R15 2.06947 -0.00016 0.00000 0.00468 0.00468 2.07415 R16 2.08253 -0.00197 0.00000 -0.00251 -0.00251 2.08002 A1 1.73396 -0.00150 0.00000 0.00340 -0.00046 1.73350 A2 2.07573 0.00016 0.00000 0.00757 0.00700 2.08273 A3 2.12911 0.00014 0.00000 -0.03159 -0.03104 2.09807 A4 1.76598 0.00186 0.00000 0.02747 0.02945 1.79543 A5 1.52427 0.00071 0.00000 0.01619 0.01713 1.54140 A6 2.02222 -0.00065 0.00000 0.00669 0.00578 2.02800 A7 2.12359 -0.00128 0.00000 0.00988 0.00999 2.13358 A8 2.08661 0.00057 0.00000 -0.00502 -0.00530 2.08131 A9 2.06132 0.00056 0.00000 -0.00147 -0.00170 2.05962 A10 2.13048 -0.00110 0.00000 0.00496 0.00406 2.13454 A11 2.05930 0.00053 0.00000 -0.00233 -0.00218 2.05712 A12 2.08323 0.00034 0.00000 -0.00496 -0.00442 2.07881 A13 1.78289 -0.00287 0.00000 -0.02853 -0.03095 1.75194 A14 2.16270 -0.00026 0.00000 -0.05562 -0.06070 2.10200 A15 2.07257 -0.00039 0.00000 0.01226 0.01269 2.08525 A16 1.60111 -0.00270 0.00000 -0.10324 -0.10831 1.49280 A17 1.69211 0.00427 0.00000 0.08283 0.08378 1.77590 A18 1.96949 0.00141 0.00000 0.06770 0.07045 2.03994 A19 1.89395 0.00241 0.00000 0.02175 0.01770 1.91165 A20 1.63312 -0.00031 0.00000 -0.03297 -0.03246 1.60067 A21 1.53888 -0.00087 0.00000 0.02133 0.02316 1.56204 A22 2.11917 -0.00080 0.00000 -0.01722 -0.01597 2.10320 A23 2.06200 0.00010 0.00000 0.02457 0.02353 2.08554 A24 2.02535 0.00017 0.00000 -0.01144 -0.01138 2.01397 A25 1.91188 0.00538 0.00000 0.04145 0.03754 1.94943 A26 1.54511 -0.00207 0.00000 -0.06052 -0.05773 1.48738 A27 1.59014 -0.00196 0.00000 0.03830 0.03749 1.62763 A28 2.12113 -0.00022 0.00000 -0.00890 -0.00831 2.11282 A29 2.04039 0.00046 0.00000 0.01153 0.01049 2.05088 A30 2.05548 -0.00089 0.00000 -0.01045 -0.00999 2.04549 D1 1.02405 -0.00176 0.00000 0.01502 0.01337 1.03741 D2 -1.95089 -0.00081 0.00000 -0.00883 -0.00922 -1.96012 D3 2.91591 -0.00042 0.00000 0.05278 0.05112 2.96703 D4 -0.05903 0.00052 0.00000 0.02893 0.02853 -0.03051 D5 -0.59402 -0.00169 0.00000 -0.00034 -0.00051 -0.59453 D6 2.71422 -0.00074 0.00000 -0.02419 -0.02310 2.69112 D7 -1.09022 -0.00076 0.00000 0.13188 0.13087 -0.95935 D8 1.08918 -0.00104 0.00000 0.10479 0.10395 1.19313 D9 3.11351 -0.00091 0.00000 0.09464 0.09352 -3.07615 D10 3.06085 -0.00102 0.00000 0.11389 0.11374 -3.10859 D11 -1.04293 -0.00130 0.00000 0.08680 0.08682 -0.95611 D12 0.98140 -0.00117 0.00000 0.07665 0.07639 1.05780 D13 1.03894 -0.00057 0.00000 0.10266 0.10224 1.14118 D14 -3.06484 -0.00085 0.00000 0.07557 0.07531 -2.98953 D15 -1.04051 -0.00073 0.00000 0.06543 0.06489 -0.97562 D16 0.06364 -0.00170 0.00000 -0.07313 -0.07201 -0.00837 D17 -2.92414 0.00000 0.00000 -0.05514 -0.05350 -2.97764 D18 3.04090 -0.00262 0.00000 -0.04995 -0.05004 2.99086 D19 0.05313 -0.00093 0.00000 -0.03196 -0.03153 0.02160 D20 -1.00105 0.00307 0.00000 0.02652 0.02718 -0.97387 D21 0.75290 -0.00248 0.00000 -0.14259 -0.14024 0.61266 D22 -2.83417 -0.00011 0.00000 -0.05948 -0.05886 -2.89303 D23 1.98469 0.00136 0.00000 0.00854 0.00865 1.99333 D24 -2.54455 -0.00419 0.00000 -0.16058 -0.15877 -2.70332 D25 0.15156 -0.00181 0.00000 -0.07747 -0.07739 0.07417 D26 0.65453 0.00039 0.00000 0.12170 0.12219 0.77671 D27 -1.49386 0.00040 0.00000 0.14762 0.14839 -1.34547 D28 2.73414 0.00127 0.00000 0.15930 0.16081 2.89494 D29 -1.53196 0.00198 0.00000 0.21441 0.21167 -1.32029 D30 2.60284 0.00198 0.00000 0.24032 0.23787 2.84072 D31 0.54765 0.00285 0.00000 0.25201 0.25029 0.79794 D32 2.77439 0.00058 0.00000 0.15393 0.15435 2.92874 D33 0.62601 0.00059 0.00000 0.17985 0.18055 0.80656 D34 -1.42918 0.00146 0.00000 0.19153 0.19297 -1.23621 D35 0.25751 -0.00034 0.00000 -0.15191 -0.15418 0.10333 D36 2.01521 0.00066 0.00000 -0.20414 -0.20578 1.80943 D37 -1.51785 -0.00137 0.00000 -0.22837 -0.22933 -1.74718 D38 -1.59869 -0.00129 0.00000 -0.11642 -0.11707 -1.71576 D39 0.15900 -0.00029 0.00000 -0.16865 -0.16866 -0.00966 D40 2.90913 -0.00232 0.00000 -0.19288 -0.19222 2.71691 D41 1.96976 0.00007 0.00000 -0.10318 -0.10453 1.86523 D42 -2.55573 0.00107 0.00000 -0.15541 -0.15613 -2.71185 D43 0.19440 -0.00095 0.00000 -0.17965 -0.17968 0.01472 Item Value Threshold Converged? Maximum Force 0.026467 0.000450 NO RMS Force 0.003351 0.000300 NO Maximum Displacement 0.339071 0.001800 NO RMS Displacement 0.091757 0.001200 NO Predicted change in Energy=-5.341176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.219941 -0.603269 -0.358134 2 6 0 -0.764598 0.661298 -0.050014 3 6 0 0.586121 0.934189 0.163479 4 6 0 1.557838 -0.045397 0.090288 5 6 0 -0.546935 -1.634184 1.351193 6 6 0 0.802891 -1.439308 1.502576 7 1 0 1.193620 -0.745887 2.258364 8 1 0 -1.263114 -1.102716 1.994174 9 1 0 -2.301819 -0.802269 -0.354164 10 1 0 -1.494401 1.458664 0.166707 11 1 0 0.854818 1.927423 0.558339 12 1 0 1.468969 -0.864137 -0.636635 13 1 0 2.559642 0.156953 0.489579 14 1 0 -0.602963 -1.280944 -0.969853 15 1 0 1.473842 -2.242759 1.162238 16 1 0 -0.913487 -2.577804 0.914507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378914 0.000000 3 C 2.428521 1.394450 0.000000 4 C 2.868511 2.431627 1.381731 0.000000 5 C 2.106543 2.698146 3.048118 2.923045 0.000000 6 C 2.872813 3.046326 2.733799 2.123084 1.372197 7 H 3.562538 3.338172 2.753226 2.307356 2.154428 8 H 2.405134 2.745718 3.304557 3.563772 1.099452 9 H 1.100035 2.144197 3.409316 3.958199 2.584559 10 H 2.145309 1.102439 2.145613 3.403557 3.444765 11 H 3.398374 2.143753 1.102101 2.146003 3.908782 12 H 2.715852 2.767653 2.157216 1.098477 2.933991 13 H 3.947379 3.405304 2.145978 1.097265 3.688004 14 H 1.101864 2.155118 2.757749 2.705464 2.348441 15 H 3.500846 3.861828 3.446530 2.446330 2.118869 16 H 2.369033 3.382935 3.891910 3.633162 1.102485 6 7 8 9 10 6 C 0.000000 7 H 1.097596 0.000000 8 H 2.150195 2.496530 0.000000 9 H 3.673218 4.364238 2.585318 0.000000 10 H 3.931964 4.057157 3.154964 2.456633 0.000000 11 H 3.497022 3.186136 3.965981 4.271795 2.427332 12 H 2.313159 2.910467 3.800310 3.781860 3.849978 13 H 2.580772 2.410339 4.296979 5.026511 4.270124 14 H 2.848581 3.733012 3.041878 1.869309 3.097076 15 H 1.100699 1.876337 3.079406 4.316260 4.847894 16 H 2.141951 3.098672 1.861130 2.586410 4.146051 11 12 13 14 15 11 H 0.000000 12 H 3.098057 0.000000 13 H 2.458804 1.870976 0.000000 14 H 3.841109 2.139548 3.768230 0.000000 15 H 4.258909 2.266399 2.718465 3.127942 0.000000 16 H 4.852920 3.319457 4.440955 2.308481 2.423420 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 0.225043 -1.446250 0.514496 2 6 0 1.179667 -0.817604 -0.256803 3 6 0 1.328206 0.568816 -0.273067 4 6 0 0.523004 1.406467 0.474711 5 6 0 -1.505395 -0.554318 -0.290218 6 6 0 -1.394221 0.811373 -0.216375 7 1 0 -1.157808 1.409145 -1.106035 8 1 0 -1.367593 -1.074444 -1.249006 9 1 0 0.037024 -2.520382 0.369693 10 1 0 1.758497 -1.408856 -0.985329 11 1 0 2.001742 1.005880 -1.028018 12 1 0 0.166878 1.096585 1.466577 13 1 0 0.514583 2.482152 0.258333 14 1 0 -0.056591 -1.031064 1.495519 15 1 0 -1.918226 1.320293 0.607006 16 1 0 -2.116323 -1.090216 0.454802 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770747 3.8770140 2.4346839 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 142.2600718391 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998677 -0.002108 0.004080 0.051211 Ang= -5.89 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) = 0.113073288393 A.U. after 14 cycles NFock= 13 Conv=0.69D-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 0.001306380 0.000040830 -0.002632966 2 6 -0.002693337 0.003738305 -0.002590594 3 6 0.004542471 0.000881309 0.001779266 4 6 -0.005834528 0.001322657 -0.002847658 5 6 -0.011693796 -0.002196015 0.000077094 6 6 0.007788027 -0.000990524 0.003457634 7 1 0.000370941 -0.002287849 0.003650093 8 1 -0.000488434 0.000151033 -0.000122622 9 1 0.001431560 -0.001732796 -0.000201512 10 1 -0.000162693 0.000023492 0.001359002 11 1 0.000046039 0.000407406 0.000810713 12 1 0.002532597 -0.000432653 -0.002196204 13 1 0.001476992 -0.001012867 -0.001946728 14 1 -0.001838419 -0.000893257 -0.000186297 15 1 0.003914649 0.002589202 0.000554184 16 1 -0.000698449 0.000391729 0.001036595 ------------------------------------------------------------------- Cartesian Forces: Max 0.011693796 RMS 0.002863817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012374716 RMS 0.001850111 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07052 -0.00469 0.00757 0.00974 0.01233 Eigenvalues --- 0.01349 0.01759 0.01999 0.02385 0.02791 Eigenvalues --- 0.03340 0.03882 0.04200 0.04473 0.05356 Eigenvalues --- 0.05522 0.05914 0.06109 0.06400 0.06830 Eigenvalues --- 0.07749 0.08076 0.08466 0.10153 0.11325 Eigenvalues --- 0.12184 0.12733 0.14357 0.34140 0.38216 Eigenvalues --- 0.38849 0.38936 0.38991 0.39495 0.40821 Eigenvalues --- 0.42070 0.42112 0.42409 0.44341 0.47570 Eigenvalues --- 0.64856 0.84231 Eigenvectors required to have negative eigenvalues: R2 R9 D41 D42 D24 1 -0.66445 -0.44377 0.17889 0.17594 0.16799 D6 A21 D23 D21 D40 1 -0.15712 0.15308 0.14332 0.14179 -0.13666 RFO step: Lambda0=2.312130002D-04 Lambda=-6.11995448D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08890079 RMS(Int)= 0.00513790 Iteration 2 RMS(Cart)= 0.00652335 RMS(Int)= 0.00202976 Iteration 3 RMS(Cart)= 0.00001892 RMS(Int)= 0.00202970 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00202970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60577 0.00297 0.00000 0.01089 0.01107 2.61684 R2 3.98079 0.00248 0.00000 -0.11715 -0.11760 3.86319 R3 2.07877 -0.00110 0.00000 0.00152 0.00152 2.08029 R4 2.08222 -0.00038 0.00000 -0.00090 -0.00090 2.08132 R5 2.63513 0.00264 0.00000 -0.00800 -0.00603 2.62910 R6 2.08331 0.00039 0.00000 -0.00159 -0.00159 2.08172 R7 2.61109 -0.00008 0.00000 -0.00613 -0.00431 2.60678 R8 2.08267 0.00067 0.00000 0.00055 0.00055 2.08322 R9 4.01205 0.00496 0.00000 0.05940 0.05850 4.07055 R10 2.07582 0.00157 0.00000 0.00536 0.00536 2.08118 R11 2.07353 0.00045 0.00000 0.00415 0.00415 2.07767 R12 2.59308 0.01237 0.00000 0.07880 0.07692 2.67000 R13 2.07766 0.00032 0.00000 0.00066 0.00066 2.07832 R14 2.08339 -0.00051 0.00000 0.00000 0.00000 2.08339 R15 2.07415 0.00120 0.00000 0.00075 0.00075 2.07491 R16 2.08002 0.00032 0.00000 -0.00193 -0.00193 2.07809 A1 1.73350 0.00096 0.00000 0.07081 0.06969 1.80319 A2 2.08273 0.00055 0.00000 -0.01481 -0.01254 2.07018 A3 2.09807 0.00082 0.00000 0.02607 0.02177 2.11983 A4 1.79543 -0.00180 0.00000 -0.04007 -0.03951 1.75592 A5 1.54140 0.00049 0.00000 0.02872 0.02687 1.56827 A6 2.02800 -0.00125 0.00000 -0.03551 -0.03541 1.99259 A7 2.13358 -0.00110 0.00000 -0.02807 -0.03115 2.10243 A8 2.08131 0.00064 0.00000 0.00933 0.01081 2.09212 A9 2.05962 0.00040 0.00000 0.01529 0.01655 2.07617 A10 2.13454 0.00045 0.00000 -0.02282 -0.02417 2.11037 A11 2.05712 -0.00015 0.00000 0.01507 0.01581 2.07293 A12 2.07881 -0.00024 0.00000 0.00865 0.00917 2.08798 A13 1.75194 0.00116 0.00000 -0.00026 -0.00568 1.74627 A14 2.10200 0.00145 0.00000 0.04518 0.04442 2.14642 A15 2.08525 -0.00063 0.00000 -0.00639 -0.00544 2.07981 A16 1.49280 0.00170 0.00000 0.05954 0.06067 1.55347 A17 1.77590 -0.00079 0.00000 -0.01850 -0.01693 1.75897 A18 2.03994 -0.00153 0.00000 -0.05234 -0.05251 1.98743 A19 1.91165 -0.00035 0.00000 0.03832 0.03167 1.94332 A20 1.60067 0.00056 0.00000 -0.00456 0.00037 1.60103 A21 1.56204 -0.00035 0.00000 0.05106 0.05262 1.61466 A22 2.10320 0.00006 0.00000 -0.01556 -0.01739 2.08582 A23 2.08554 0.00044 0.00000 -0.02362 -0.02366 2.06187 A24 2.01397 -0.00047 0.00000 0.00403 0.00252 2.01648 A25 1.94943 -0.00292 0.00000 -0.07281 -0.07896 1.87046 A26 1.48738 0.00344 0.00000 0.13946 0.14159 1.62898 A27 1.62763 -0.00110 0.00000 -0.06707 -0.06138 1.56625 A28 2.11282 -0.00065 0.00000 -0.00766 -0.00525 2.10757 A29 2.05088 0.00259 0.00000 0.04904 0.04588 2.09675 A30 2.04549 -0.00188 0.00000 -0.04494 -0.04331 2.00218 D1 1.03741 0.00106 0.00000 -0.01126 -0.01123 1.02618 D2 -1.96012 0.00158 0.00000 0.01587 0.01545 -1.94467 D3 2.96703 -0.00027 0.00000 -0.01862 -0.01826 2.94877 D4 -0.03051 0.00024 0.00000 0.00851 0.00842 -0.02209 D5 -0.59453 -0.00024 0.00000 -0.09222 -0.09231 -0.68684 D6 2.69112 0.00027 0.00000 -0.06509 -0.06563 2.62549 D7 -0.95935 -0.00025 0.00000 0.13266 0.13546 -0.82389 D8 1.19313 -0.00003 0.00000 0.12391 0.12527 1.31839 D9 -3.07615 -0.00051 0.00000 0.12940 0.12999 -2.94616 D10 -3.10859 -0.00059 0.00000 0.13561 0.13752 -2.97107 D11 -0.95611 -0.00037 0.00000 0.12686 0.12733 -0.82879 D12 1.05780 -0.00085 0.00000 0.13235 0.13205 1.18985 D13 1.14118 0.00073 0.00000 0.16848 0.17105 1.31223 D14 -2.98953 0.00094 0.00000 0.15973 0.16085 -2.82868 D15 -0.97562 0.00046 0.00000 0.16522 0.16558 -0.81004 D16 -0.00837 0.00048 0.00000 0.01577 0.01451 0.00614 D17 -2.97764 0.00015 0.00000 0.00870 0.00795 -2.96969 D18 2.99086 -0.00001 0.00000 -0.01145 -0.01233 2.97854 D19 0.02160 -0.00033 0.00000 -0.01851 -0.01889 0.00270 D20 -0.97387 -0.00190 0.00000 -0.05571 -0.05596 -1.02984 D21 0.61266 0.00107 0.00000 0.02283 0.02251 0.63517 D22 -2.89303 -0.00146 0.00000 -0.03047 -0.02964 -2.92267 D23 1.99333 -0.00156 0.00000 -0.04800 -0.04875 1.94458 D24 -2.70332 0.00141 0.00000 0.03053 0.02972 -2.67360 D25 0.07417 -0.00112 0.00000 -0.02277 -0.02243 0.05175 D26 0.77671 0.00113 0.00000 0.18978 0.18685 0.96357 D27 -1.34547 0.00084 0.00000 0.15081 0.15093 -1.19454 D28 2.89494 0.00258 0.00000 0.18862 0.19103 3.08597 D29 -1.32029 -0.00065 0.00000 0.13394 0.13086 -1.18943 D30 2.84072 -0.00094 0.00000 0.09497 0.09494 2.93565 D31 0.79794 0.00080 0.00000 0.13277 0.13504 0.93298 D32 2.92874 0.00059 0.00000 0.17619 0.17317 3.10192 D33 0.80656 0.00030 0.00000 0.13722 0.13725 0.94381 D34 -1.23621 0.00205 0.00000 0.17502 0.17735 -1.05886 D35 0.10333 -0.00042 0.00000 -0.18991 -0.18724 -0.08391 D36 1.80943 0.00168 0.00000 -0.06561 -0.06503 1.74440 D37 -1.74718 0.00142 0.00000 -0.08525 -0.08227 -1.82945 D38 -1.71576 -0.00092 0.00000 -0.20284 -0.20037 -1.91613 D39 -0.00966 0.00118 0.00000 -0.07854 -0.07816 -0.08783 D40 2.71691 0.00092 0.00000 -0.09818 -0.09540 2.62151 D41 1.86523 -0.00088 0.00000 -0.11293 -0.11288 1.75236 D42 -2.71185 0.00122 0.00000 0.01138 0.00933 -2.70252 D43 0.01472 0.00096 0.00000 -0.00827 -0.00790 0.00681 Item Value Threshold Converged? Maximum Force 0.012375 0.000450 NO RMS Force 0.001850 0.000300 NO Maximum Displacement 0.280191 0.001800 NO RMS Displacement 0.089660 0.001200 NO Predicted change in Energy=-4.311894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.208890 -0.577244 -0.314570 2 6 0 -0.753151 0.700711 -0.037564 3 6 0 0.605490 0.941969 0.139896 4 6 0 1.526132 -0.080176 0.037319 5 6 0 -0.559568 -1.666534 1.288875 6 6 0 0.797418 -1.398524 1.577071 7 1 0 1.074179 -0.710318 2.386616 8 1 0 -1.343907 -1.245654 1.934810 9 1 0 -2.291208 -0.772734 -0.267431 10 1 0 -1.472520 1.499683 0.202581 11 1 0 0.924415 1.926780 0.518971 12 1 0 1.429120 -0.903923 -0.687195 13 1 0 2.556063 0.089756 0.382533 14 1 0 -0.658237 -1.249830 -0.990932 15 1 0 1.573461 -2.130641 1.310509 16 1 0 -0.808315 -2.623469 0.801155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384774 0.000000 3 C 2.409672 1.391259 0.000000 4 C 2.802007 2.410502 1.379450 0.000000 5 C 2.044311 2.720434 3.079253 2.903974 0.000000 6 C 2.877164 3.068891 2.753219 2.154043 1.412903 7 H 3.539282 3.347653 2.827980 2.473971 2.188267 8 H 2.350471 2.833300 3.436213 3.632621 1.099799 9 H 1.100841 2.142312 3.390720 3.891605 2.493902 10 H 2.156518 1.101598 2.152464 3.393402 3.469646 11 H 3.393511 2.151093 1.102390 2.149866 3.963188 12 H 2.684151 2.785530 2.183979 1.101314 2.905392 13 H 3.886607 3.391260 2.142399 1.099458 3.689602 14 H 1.101389 2.173138 2.771238 2.682696 2.319677 15 H 3.577066 3.904738 3.427570 2.414055 2.183043 16 H 2.364813 3.428800 3.892102 3.535736 1.102485 6 7 8 9 10 6 C 0.000000 7 H 1.097993 0.000000 8 H 2.176377 2.517509 0.000000 9 H 3.651494 4.286455 2.443543 0.000000 10 H 3.929560 4.017436 3.248698 2.460699 0.000000 11 H 3.491898 3.234936 4.149003 4.271538 2.455160 12 H 2.402202 3.100286 3.831627 3.746232 3.871503 13 H 2.595136 2.617717 4.404844 4.966123 4.271974 14 H 2.955618 3.834080 3.005018 1.848694 3.106019 15 H 1.099679 1.850570 3.111911 4.389701 4.866699 16 H 2.163542 3.117310 1.862903 2.601167 4.218986 11 12 13 14 15 11 H 0.000000 12 H 3.118083 0.000000 13 H 2.460802 1.844375 0.000000 14 H 3.856870 2.137513 3.743343 0.000000 15 H 4.184550 2.348721 2.599387 3.324595 0.000000 16 H 4.877166 3.190319 4.342336 2.262959 2.484991 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 0.187371 -1.424819 0.481021 2 6 0 1.179125 -0.833968 -0.283778 3 6 0 1.354935 0.546032 -0.266682 4 6 0 0.553832 1.352921 0.514373 5 6 0 -1.524587 -0.543184 -0.205367 6 6 0 -1.380237 0.859439 -0.295412 7 1 0 -1.170754 1.341589 -1.259381 8 1 0 -1.508630 -1.149406 -1.122863 9 1 0 -0.048562 -2.486318 0.309537 10 1 0 1.726398 -1.432125 -1.029579 11 1 0 2.036204 1.003265 -1.002939 12 1 0 0.191734 1.054020 1.510584 13 1 0 0.571892 2.440680 0.355433 14 1 0 -0.041524 -1.070694 1.498498 15 1 0 -1.854144 1.512318 0.451887 16 1 0 -2.125252 -0.951844 0.623892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4262635 3.8158714 2.4364535 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 142.0466579717 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.001694 -0.002505 0.011933 Ang= 1.41 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) = 0.112767578990 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 -0.003617018 -0.014893706 0.005178529 2 6 0.006608562 0.008297306 0.002391421 3 6 -0.009334075 0.005937968 0.000165960 4 6 0.007725731 -0.015449855 0.010964429 5 6 0.017297410 0.008701296 -0.001617772 6 6 -0.014513321 0.005845117 -0.016746791 7 1 -0.002172547 0.000254292 -0.000651837 8 1 0.001152805 -0.000639019 0.001631664 9 1 -0.000602361 -0.000407359 -0.001120048 10 1 0.000026915 -0.000271545 0.000127995 11 1 -0.000049813 -0.000158030 0.000030452 12 1 -0.002314998 0.001648229 0.000289983 13 1 0.000758598 0.000041467 -0.000389228 14 1 0.000917901 0.001537179 -0.002071558 15 1 -0.001870353 -0.000572533 -0.000074476 16 1 -0.000013436 0.000129194 0.001891278 ------------------------------------------------------------------- Cartesian Forces: Max 0.017297410 RMS 0.006223418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020114243 RMS 0.003318685 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07392 -0.00012 0.00784 0.00962 0.01230 Eigenvalues --- 0.01415 0.01772 0.02027 0.02461 0.02853 Eigenvalues --- 0.03407 0.03963 0.04223 0.04546 0.05439 Eigenvalues --- 0.05643 0.06007 0.06214 0.06425 0.06895 Eigenvalues --- 0.07857 0.08258 0.08666 0.10778 0.11290 Eigenvalues --- 0.12203 0.13160 0.14594 0.34921 0.38218 Eigenvalues --- 0.38850 0.38943 0.38993 0.39548 0.40834 Eigenvalues --- 0.42073 0.42118 0.42413 0.44544 0.47913 Eigenvalues --- 0.65159 0.84365 Eigenvectors required to have negative eigenvalues: R2 R9 A21 D6 D24 1 0.67328 0.43035 -0.16717 0.16714 -0.16384 D42 D40 D5 D37 D41 1 -0.16263 0.15828 0.14970 0.14728 -0.14234 RFO step: Lambda0=1.434441967D-03 Lambda=-4.21298035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09749017 RMS(Int)= 0.00452660 Iteration 2 RMS(Cart)= 0.00548235 RMS(Int)= 0.00134764 Iteration 3 RMS(Cart)= 0.00001323 RMS(Int)= 0.00134758 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61684 0.00940 0.00000 0.00659 0.00738 2.62423 R2 3.86319 -0.00652 0.00000 0.15348 0.15400 4.01718 R3 2.08029 0.00062 0.00000 -0.00516 -0.00516 2.07513 R4 2.08132 0.00079 0.00000 -0.00066 -0.00066 2.08066 R5 2.62910 -0.00260 0.00000 0.00362 0.00312 2.63221 R6 2.08172 -0.00019 0.00000 -0.00013 -0.00013 2.08159 R7 2.60678 0.00860 0.00000 0.02155 0.02024 2.62702 R8 2.08322 -0.00015 0.00000 -0.00381 -0.00381 2.07940 R9 4.07055 -0.01326 0.00000 -0.09415 -0.09420 3.97635 R10 2.08118 -0.00122 0.00000 0.00061 0.00061 2.08179 R11 2.07767 0.00059 0.00000 0.00138 0.00138 2.07905 R12 2.67000 -0.02011 0.00000 -0.08035 -0.08003 2.58997 R13 2.07832 -0.00011 0.00000 0.00204 0.00204 2.08036 R14 2.08339 -0.00095 0.00000 -0.00670 -0.00670 2.07669 R15 2.07491 -0.00087 0.00000 0.00434 0.00434 2.07924 R16 2.07809 -0.00092 0.00000 0.00286 0.00286 2.08095 A1 1.80319 -0.00464 0.00000 -0.08909 -0.09079 1.71240 A2 2.07018 0.00051 0.00000 0.02082 0.02051 2.09069 A3 2.11983 -0.00047 0.00000 -0.04237 -0.04001 2.07982 A4 1.75592 0.00283 0.00000 0.03331 0.03534 1.79126 A5 1.56827 0.00240 0.00000 0.06139 0.05858 1.62686 A6 1.99259 -0.00016 0.00000 0.02157 0.01981 2.01241 A7 2.10243 0.00052 0.00000 0.00413 0.00485 2.10728 A8 2.09212 -0.00036 0.00000 -0.00432 -0.00483 2.08729 A9 2.07617 -0.00031 0.00000 -0.00447 -0.00535 2.07082 A10 2.11037 -0.00082 0.00000 -0.01019 -0.01217 2.09820 A11 2.07293 0.00026 0.00000 -0.00289 -0.00281 2.07012 A12 2.08798 0.00040 0.00000 0.00541 0.00575 2.09373 A13 1.74627 -0.00395 0.00000 -0.07378 -0.07648 1.66978 A14 2.14642 -0.00098 0.00000 -0.00682 -0.00552 2.14090 A15 2.07981 0.00075 0.00000 0.02804 0.02928 2.10910 A16 1.55347 0.00059 0.00000 0.05986 0.05936 1.61283 A17 1.75897 0.00283 0.00000 0.04452 0.04750 1.80647 A18 1.98743 0.00054 0.00000 -0.03211 -0.03423 1.95320 A19 1.94332 0.00157 0.00000 -0.01305 -0.01639 1.92693 A20 1.60103 0.00045 0.00000 0.01778 0.01873 1.61977 A21 1.61466 0.00002 0.00000 -0.04292 -0.04049 1.57417 A22 2.08582 -0.00041 0.00000 0.01184 0.01309 2.09891 A23 2.06187 -0.00090 0.00000 0.03070 0.02931 2.09118 A24 2.01648 0.00029 0.00000 -0.02623 -0.02648 1.99001 A25 1.87046 0.00709 0.00000 0.02295 0.01818 1.88865 A26 1.62898 -0.00299 0.00000 0.00604 0.00842 1.63739 A27 1.56625 -0.00211 0.00000 -0.00578 -0.00449 1.56176 A28 2.10757 -0.00082 0.00000 0.00353 0.00377 2.11134 A29 2.09675 -0.00172 0.00000 0.00473 0.00490 2.10165 A30 2.00218 0.00163 0.00000 -0.01955 -0.01983 1.98234 D1 1.02618 -0.00163 0.00000 0.04027 0.03818 1.06437 D2 -1.94467 -0.00058 0.00000 0.07240 0.07171 -1.87296 D3 2.94877 -0.00103 0.00000 0.03100 0.02920 2.97797 D4 -0.02209 0.00001 0.00000 0.06312 0.06272 0.04064 D5 -0.68684 -0.00137 0.00000 0.03748 0.03553 -0.65130 D6 2.62549 -0.00033 0.00000 0.06960 0.06906 2.69455 D7 -0.82389 -0.00087 0.00000 0.06974 0.06845 -0.75544 D8 1.31839 -0.00065 0.00000 0.08775 0.08715 1.40554 D9 -2.94616 -0.00033 0.00000 0.06024 0.05924 -2.88691 D10 -2.97107 -0.00081 0.00000 0.06710 0.06700 -2.90407 D11 -0.82879 -0.00059 0.00000 0.08512 0.08570 -0.74308 D12 1.18985 -0.00027 0.00000 0.05760 0.05779 1.24764 D13 1.31223 -0.00137 0.00000 0.02976 0.02791 1.34014 D14 -2.82868 -0.00115 0.00000 0.04777 0.04662 -2.78206 D15 -0.81004 -0.00083 0.00000 0.02026 0.01871 -0.79133 D16 0.00614 -0.00012 0.00000 -0.05093 -0.05098 -0.04484 D17 -2.96969 0.00096 0.00000 0.00154 0.00275 -2.96694 D18 2.97854 -0.00115 0.00000 -0.08276 -0.08415 2.89438 D19 0.00270 -0.00008 0.00000 -0.03029 -0.03043 -0.02772 D20 -1.02984 0.00242 0.00000 -0.06720 -0.06439 -1.09423 D21 0.63517 0.00026 0.00000 -0.04537 -0.04453 0.59064 D22 -2.92267 0.00129 0.00000 -0.08351 -0.08141 -3.00408 D23 1.94458 0.00132 0.00000 -0.12091 -0.11968 1.82490 D24 -2.67360 -0.00084 0.00000 -0.09908 -0.09982 -2.77342 D25 0.05175 0.00019 0.00000 -0.13722 -0.13669 -0.08495 D26 0.96357 0.00036 0.00000 0.16064 0.16056 1.12412 D27 -1.19454 0.00052 0.00000 0.14802 0.14757 -1.04697 D28 3.08597 -0.00091 0.00000 0.16783 0.16757 -3.02964 D29 -1.18943 0.00162 0.00000 0.16265 0.16394 -1.02548 D30 2.93565 0.00178 0.00000 0.15003 0.15096 3.08661 D31 0.93298 0.00035 0.00000 0.16984 0.17095 1.10394 D32 3.10192 0.00076 0.00000 0.18043 0.17980 -3.00147 D33 0.94381 0.00092 0.00000 0.16780 0.16681 1.11062 D34 -1.05886 -0.00051 0.00000 0.18762 0.18681 -0.87205 D35 -0.08391 0.00045 0.00000 -0.13220 -0.13305 -0.21696 D36 1.74440 0.00124 0.00000 -0.10694 -0.10764 1.63676 D37 -1.82945 -0.00080 0.00000 -0.14185 -0.14144 -1.97089 D38 -1.91613 -0.00098 0.00000 -0.15247 -0.15280 -2.06893 D39 -0.08783 -0.00020 0.00000 -0.12720 -0.12739 -0.21521 D40 2.62151 -0.00223 0.00000 -0.16211 -0.16119 2.46032 D41 1.75236 0.00102 0.00000 -0.17802 -0.17944 1.57292 D42 -2.70252 0.00180 0.00000 -0.15276 -0.15402 -2.85655 D43 0.00681 -0.00024 0.00000 -0.18766 -0.18783 -0.18102 Item Value Threshold Converged? Maximum Force 0.020114 0.000450 NO RMS Force 0.003319 0.000300 NO Maximum Displacement 0.351601 0.001800 NO RMS Displacement 0.098021 0.001200 NO Predicted change in Energy=-2.129470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231774 -0.562196 -0.369522 2 6 0 -0.747273 0.685686 -0.000080 3 6 0 0.619683 0.899605 0.160737 4 6 0 1.515560 -0.151821 0.004349 5 6 0 -0.517352 -1.667644 1.299796 6 6 0 0.768409 -1.300846 1.600948 7 1 0 0.974343 -0.524258 2.352704 8 1 0 -1.351459 -1.342694 1.940584 9 1 0 -2.311977 -0.757854 -0.342601 10 1 0 -1.448011 1.458198 0.354268 11 1 0 0.955465 1.845123 0.612475 12 1 0 1.354903 -0.967287 -0.718703 13 1 0 2.579997 -0.027641 0.253276 14 1 0 -0.661929 -1.166595 -1.092203 15 1 0 1.597718 -2.012254 1.463937 16 1 0 -0.705820 -2.607670 0.762678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388681 0.000000 3 C 2.417835 1.392908 0.000000 4 C 2.802861 2.412851 1.390162 0.000000 5 C 2.125802 2.698278 3.030029 2.847567 0.000000 6 C 2.903289 2.967641 2.634068 2.104192 1.370553 7 H 3.504127 3.156505 2.637782 2.438523 2.154322 8 H 2.441330 2.871505 3.475797 3.658822 1.100879 9 H 1.098110 2.156252 3.405165 3.890718 2.597280 10 H 2.156994 1.101532 2.150544 3.390775 3.395738 11 H 3.397575 2.149148 1.100373 2.161320 3.870547 12 H 2.641387 2.769094 2.190719 1.101635 2.840806 13 H 3.899131 3.412294 2.170525 1.100187 3.657648 14 H 1.101040 2.151966 2.735246 2.640767 2.448185 15 H 3.670186 3.862798 3.336736 2.366085 2.149237 16 H 2.396345 3.380785 3.797403 3.397173 1.098937 6 7 8 9 10 6 C 0.000000 7 H 1.100289 0.000000 8 H 2.147311 2.499807 0.000000 9 H 3.682526 4.256658 2.545106 0.000000 10 H 3.752207 3.713715 3.220360 2.478497 0.000000 11 H 3.302907 2.939851 4.153065 4.285305 2.448077 12 H 2.415785 3.126442 3.812759 3.692062 3.858830 13 H 2.592127 2.689303 4.475792 4.981936 4.294504 14 H 3.052368 3.867476 3.115165 1.857857 3.098345 15 H 1.101193 1.841910 3.061559 4.485846 4.748880 16 H 2.140989 3.113155 1.845121 2.687602 4.153183 11 12 13 14 15 11 H 0.000000 12 H 3.137074 0.000000 13 H 2.505069 1.824426 0.000000 14 H 3.819991 2.060785 3.690205 0.000000 15 H 4.002103 2.432043 2.523739 3.514967 0.000000 16 H 4.754975 3.021908 4.208637 2.349299 2.480437 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 0.458081 -1.409194 0.495028 2 6 0 1.252498 -0.636909 -0.342178 3 6 0 1.204018 0.754021 -0.286001 4 6 0 0.316991 1.388950 0.575741 5 6 0 -1.439204 -0.723171 -0.174835 6 6 0 -1.427125 0.638392 -0.331092 7 1 0 -1.204093 1.094332 -1.307315 8 1 0 -1.426954 -1.382817 -1.056113 9 1 0 0.391157 -2.493669 0.336024 10 1 0 1.779573 -1.113423 -1.183901 11 1 0 1.716590 1.331200 -1.070191 12 1 0 0.041326 0.972777 1.557784 13 1 0 0.177136 2.479563 0.538136 14 1 0 0.283508 -1.073526 1.529020 15 1 0 -2.033453 1.280452 0.326745 16 1 0 -1.916339 -1.167423 0.709837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3652010 3.9110090 2.5185792 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 142.4981944553 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997049 -0.005384 -0.008127 -0.076140 Ang= -8.80 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) = 0.114379276524 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 0.002446692 0.004494582 0.003021400 2 6 -0.003510312 -0.001667880 0.000904240 3 6 0.003497575 -0.004943642 -0.000491524 4 6 0.000554009 0.001864917 0.002997924 5 6 -0.020055965 -0.004992701 -0.006882171 6 6 0.022659964 0.005034437 -0.000255600 7 1 -0.001669624 -0.000240400 0.001242733 8 1 -0.000480687 0.003810554 -0.003088245 9 1 0.000320536 -0.001308109 0.001196280 10 1 -0.000084556 0.000612001 -0.001253306 11 1 0.001224629 0.000725615 -0.001507770 12 1 -0.003144177 0.000958429 0.000755237 13 1 -0.001309359 0.002135637 0.002895907 14 1 -0.000910806 -0.003536474 0.002691310 15 1 0.000329908 -0.000350215 -0.002325863 16 1 0.000132174 -0.002596753 0.000099449 ------------------------------------------------------------------- Cartesian Forces: Max 0.022659964 RMS 0.005023996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019319290 RMS 0.002642633 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07130 -0.00086 0.00848 0.00969 0.01224 Eigenvalues --- 0.01569 0.01781 0.02021 0.02478 0.02995 Eigenvalues --- 0.03441 0.03960 0.04257 0.04655 0.05458 Eigenvalues --- 0.05682 0.06036 0.06139 0.06606 0.06944 Eigenvalues --- 0.07855 0.08292 0.08844 0.10795 0.11247 Eigenvalues --- 0.12027 0.13205 0.14641 0.35399 0.38218 Eigenvalues --- 0.38853 0.38942 0.38992 0.39594 0.40834 Eigenvalues --- 0.42073 0.42119 0.42413 0.44623 0.48334 Eigenvalues --- 0.65248 0.84354 Eigenvectors required to have negative eigenvalues: R2 R9 D40 D37 A21 1 0.65994 0.43992 0.18581 0.17019 -0.16341 D6 D24 D5 D42 D21 1 0.16258 -0.15843 0.14916 -0.14699 -0.13750 RFO step: Lambda0=6.859342584D-04 Lambda=-4.55326462D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09268479 RMS(Int)= 0.00429180 Iteration 2 RMS(Cart)= 0.00536657 RMS(Int)= 0.00130438 Iteration 3 RMS(Cart)= 0.00000752 RMS(Int)= 0.00130437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00130437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62423 -0.00067 0.00000 -0.01030 -0.00976 2.61446 R2 4.01718 -0.00638 0.00000 -0.04571 -0.04539 3.97179 R3 2.07513 -0.00005 0.00000 0.00171 0.00171 2.07684 R4 2.08066 -0.00030 0.00000 0.00075 0.00075 2.08141 R5 2.63221 0.00368 0.00000 0.00418 0.00487 2.63708 R6 2.08159 0.00008 0.00000 0.00001 0.00001 2.08160 R7 2.62702 -0.00436 0.00000 -0.01018 -0.01001 2.61702 R8 2.07940 0.00038 0.00000 0.00178 0.00178 2.08118 R9 3.97635 -0.00431 0.00000 0.03583 0.03505 4.01139 R10 2.08179 -0.00075 0.00000 -0.00120 -0.00120 2.08058 R11 2.07905 -0.00037 0.00000 0.00007 0.00007 2.07912 R12 2.58997 0.01932 0.00000 0.02524 0.02456 2.61453 R13 2.08036 -0.00031 0.00000 -0.00146 -0.00146 2.07890 R14 2.07669 0.00215 0.00000 0.00318 0.00318 2.07988 R15 2.07924 0.00037 0.00000 -0.00135 -0.00135 2.07790 R16 2.08095 0.00076 0.00000 -0.00020 -0.00020 2.08075 A1 1.71240 0.00356 0.00000 0.02833 0.02654 1.73893 A2 2.09069 0.00020 0.00000 -0.00075 -0.00040 2.09029 A3 2.07982 0.00119 0.00000 0.01751 0.01778 2.09760 A4 1.79126 -0.00172 0.00000 -0.01383 -0.01254 1.77872 A5 1.62686 -0.00426 0.00000 -0.04323 -0.04342 1.58344 A6 2.01241 -0.00035 0.00000 -0.00387 -0.00469 2.00772 A7 2.10728 0.00008 0.00000 0.00165 0.00088 2.10815 A8 2.08729 0.00007 0.00000 0.00357 0.00372 2.09101 A9 2.07082 -0.00005 0.00000 0.00020 0.00026 2.07108 A10 2.09820 0.00121 0.00000 0.01431 0.01300 2.11120 A11 2.07012 0.00021 0.00000 -0.00172 -0.00161 2.06851 A12 2.09373 -0.00126 0.00000 -0.00526 -0.00489 2.08884 A13 1.66978 0.00319 0.00000 0.05631 0.05312 1.72290 A14 2.14090 -0.00205 0.00000 -0.00725 -0.00641 2.13449 A15 2.10910 -0.00058 0.00000 -0.01988 -0.01915 2.08995 A16 1.61283 -0.00232 0.00000 -0.04929 -0.04901 1.56381 A17 1.80647 -0.00121 0.00000 -0.02264 -0.01997 1.78650 A18 1.95320 0.00260 0.00000 0.03150 0.03050 1.98370 A19 1.92693 -0.00166 0.00000 0.00047 -0.00493 1.92200 A20 1.61977 -0.00097 0.00000 -0.01070 -0.00838 1.61139 A21 1.57417 0.00099 0.00000 0.00046 0.00254 1.57671 A22 2.09891 -0.00010 0.00000 -0.00541 -0.00500 2.09390 A23 2.09118 0.00069 0.00000 -0.00284 -0.00240 2.08878 A24 1.99001 0.00025 0.00000 0.01401 0.01370 2.00371 A25 1.88865 -0.00128 0.00000 0.02858 0.02222 1.91087 A26 1.63739 0.00053 0.00000 -0.04092 -0.03825 1.59914 A27 1.56176 0.00083 0.00000 0.00718 0.00992 1.57167 A28 2.11134 -0.00177 0.00000 -0.00205 -0.00125 2.11009 A29 2.10165 0.00103 0.00000 -0.00649 -0.00629 2.09536 A30 1.98234 0.00086 0.00000 0.01058 0.01025 1.99259 D1 1.06437 -0.00094 0.00000 -0.00327 -0.00487 1.05950 D2 -1.87296 -0.00149 0.00000 -0.03398 -0.03470 -1.90766 D3 2.97797 -0.00060 0.00000 -0.00156 -0.00258 2.97538 D4 0.04064 -0.00115 0.00000 -0.03227 -0.03242 0.00822 D5 -0.65130 0.00168 0.00000 0.02667 0.02621 -0.62510 D6 2.69455 0.00114 0.00000 -0.00404 -0.00363 2.69093 D7 -0.75544 0.00130 0.00000 -0.12325 -0.12296 -0.87840 D8 1.40554 0.00022 0.00000 -0.13426 -0.13393 1.27161 D9 -2.88691 0.00050 0.00000 -0.12047 -0.12029 -3.00721 D10 -2.90407 0.00035 0.00000 -0.12828 -0.12802 -3.03209 D11 -0.74308 -0.00074 0.00000 -0.13928 -0.13899 -0.88207 D12 1.24764 -0.00046 0.00000 -0.12550 -0.12535 1.12229 D13 1.34014 0.00220 0.00000 -0.10973 -0.11006 1.23007 D14 -2.78206 0.00112 0.00000 -0.12074 -0.12103 -2.90309 D15 -0.79133 0.00140 0.00000 -0.10695 -0.10739 -0.89873 D16 -0.04484 0.00028 0.00000 0.02612 0.02636 -0.01848 D17 -2.96694 -0.00034 0.00000 -0.01067 -0.00955 -2.97649 D18 2.89438 0.00084 0.00000 0.05694 0.05625 2.95063 D19 -0.02772 0.00021 0.00000 0.02014 0.02035 -0.00737 D20 -1.09423 0.00078 0.00000 0.05019 0.05251 -1.04171 D21 0.59064 -0.00026 0.00000 0.02674 0.02710 0.61774 D22 -3.00408 0.00029 0.00000 0.04617 0.04785 -2.95623 D23 1.82490 0.00160 0.00000 0.08798 0.08928 1.91418 D24 -2.77342 0.00056 0.00000 0.06453 0.06386 -2.70956 D25 -0.08495 0.00112 0.00000 0.08396 0.08461 -0.00034 D26 1.12412 -0.00248 0.00000 -0.17511 -0.17570 0.94843 D27 -1.04697 -0.00038 0.00000 -0.16342 -0.16374 -1.21071 D28 -3.02964 -0.00131 0.00000 -0.17374 -0.17386 3.07968 D29 -1.02548 -0.00044 0.00000 -0.16706 -0.16673 -1.19221 D30 3.08661 0.00166 0.00000 -0.15537 -0.15477 2.93184 D31 1.10394 0.00073 0.00000 -0.16569 -0.16489 0.93904 D32 -3.00147 -0.00231 0.00000 -0.18266 -0.18319 3.09852 D33 1.11062 -0.00021 0.00000 -0.17097 -0.17123 0.93939 D34 -0.87205 -0.00114 0.00000 -0.18129 -0.18136 -1.05341 D35 -0.21696 0.00085 0.00000 0.17169 0.17192 -0.04504 D36 1.63676 -0.00031 0.00000 0.13902 0.13837 1.77513 D37 -1.97089 0.00021 0.00000 0.14685 0.14777 -1.82313 D38 -2.06893 0.00333 0.00000 0.18809 0.18885 -1.88009 D39 -0.21521 0.00217 0.00000 0.15542 0.15529 -0.05992 D40 2.46032 0.00269 0.00000 0.16325 0.16469 2.62501 D41 1.57292 0.00134 0.00000 0.17115 0.17061 1.74353 D42 -2.85655 0.00018 0.00000 0.13848 0.13706 -2.71949 D43 -0.18102 0.00070 0.00000 0.14631 0.14646 -0.03456 Item Value Threshold Converged? Maximum Force 0.019319 0.000450 NO RMS Force 0.002643 0.000300 NO Maximum Displacement 0.317407 0.001800 NO RMS Displacement 0.092015 0.001200 NO Predicted change in Energy=-2.896310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.215198 -0.582815 -0.358889 2 6 0 -0.761831 0.681488 -0.027066 3 6 0 0.599236 0.925869 0.160425 4 6 0 1.529191 -0.093334 0.041019 5 6 0 -0.547199 -1.649092 1.324654 6 6 0 0.790294 -1.382189 1.557230 7 1 0 1.097201 -0.680890 2.346569 8 1 0 -1.317339 -1.200904 1.969829 9 1 0 -2.293338 -0.795784 -0.349220 10 1 0 -1.482926 1.465833 0.252582 11 1 0 0.906479 1.898583 0.575538 12 1 0 1.419636 -0.906641 -0.692960 13 1 0 2.568189 0.075462 0.361150 14 1 0 -0.618461 -1.228712 -1.022126 15 1 0 1.555354 -2.129733 1.295972 16 1 0 -0.838806 -2.597290 0.847939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383514 0.000000 3 C 2.416192 1.395485 0.000000 4 C 2.816237 2.419456 1.384865 0.000000 5 C 2.101782 2.702742 3.049617 2.894736 0.000000 6 C 2.886608 3.029496 2.704570 2.122737 1.383552 7 H 3.560381 3.308506 2.758418 2.418139 2.164665 8 H 2.411513 2.799924 3.386793 3.612444 1.100109 9 H 1.099015 2.152122 3.404528 3.906079 2.564954 10 H 2.154654 1.101534 2.153010 3.398325 3.424570 11 H 3.395880 2.151211 1.101313 2.154348 3.906450 12 H 2.675596 2.779274 2.181609 1.100998 2.913836 13 H 3.907148 3.406907 2.154127 1.100224 3.688912 14 H 1.101437 2.158603 2.742888 2.651749 2.385199 15 H 3.578754 3.875918 3.397107 2.392177 2.156981 16 H 2.378280 3.394399 3.866948 3.539537 1.100623 6 7 8 9 10 6 C 0.000000 7 H 1.099576 0.000000 8 H 2.155277 2.498470 0.000000 9 H 3.672493 4.333155 2.548467 0.000000 10 H 3.870512 3.956041 3.176136 2.476660 0.000000 11 H 3.426468 3.134742 4.061556 4.284112 2.449658 12 H 2.384444 3.064909 3.829891 3.730498 3.866206 13 H 2.591576 2.584136 4.394803 4.989804 4.284443 14 H 2.942995 3.819910 3.072621 1.856190 3.103669 15 H 1.101088 1.847377 3.093408 4.393007 4.821608 16 H 2.152563 3.109116 1.854056 2.606583 4.156718 11 12 13 14 15 11 H 0.000000 12 H 3.121170 0.000000 13 H 2.476089 1.842513 0.000000 14 H 3.828570 2.089478 3.710669 0.000000 15 H 4.143356 2.338852 2.600502 3.303164 0.000000 16 H 4.830434 3.214533 4.357543 2.327810 2.480191 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 0.302346 -1.425429 0.509903 2 6 0 1.207864 -0.763173 -0.299767 3 6 0 1.292969 0.629645 -0.285912 4 6 0 0.459925 1.386374 0.521090 5 6 0 -1.490024 -0.616223 -0.231772 6 6 0 -1.408211 0.764319 -0.272085 7 1 0 -1.217429 1.291286 -1.218117 8 1 0 -1.420004 -1.198339 -1.162620 9 1 0 0.137186 -2.503629 0.375581 10 1 0 1.752793 -1.318103 -1.079820 11 1 0 1.908573 1.126440 -1.052146 12 1 0 0.140487 1.047406 1.518715 13 1 0 0.418896 2.478191 0.391685 14 1 0 0.075526 -1.041061 1.516867 15 1 0 -1.931904 1.370089 0.483681 16 1 0 -2.053329 -1.105353 0.577431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3829338 3.8652886 2.4662644 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 142.2352289264 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998984 0.003661 0.004953 0.044650 Ang= 5.17 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) = 0.111854026521 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.000188667 -0.002385861 0.001338090 2 6 0.001841524 0.002774293 0.000524875 3 6 -0.001043999 -0.001371591 0.000000082 4 6 0.001170447 -0.001579200 0.003121433 5 6 -0.003856550 0.000468121 -0.002720648 6 6 0.006569939 0.002153274 -0.002974518 7 1 -0.001674267 0.000297247 0.000242429 8 1 0.000100720 0.001145648 -0.000865387 9 1 0.000185937 -0.000678989 0.000390129 10 1 0.000037525 0.000073451 -0.000118377 11 1 0.000350380 0.000164445 -0.000114853 12 1 -0.001741436 0.000790543 0.000204681 13 1 -0.000712418 0.000202087 0.000723959 14 1 -0.000645220 -0.001255392 0.000721937 15 1 -0.000584135 -0.000112225 -0.000885146 16 1 0.000190219 -0.000685851 0.000411316 ------------------------------------------------------------------- Cartesian Forces: Max 0.006569939 RMS 0.001642880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004097121 RMS 0.000857982 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05914 0.00140 0.00633 0.00952 0.01150 Eigenvalues --- 0.01474 0.01784 0.01946 0.02419 0.03018 Eigenvalues --- 0.03430 0.03926 0.04229 0.04665 0.05412 Eigenvalues --- 0.05637 0.06000 0.06106 0.06691 0.07016 Eigenvalues --- 0.07866 0.08236 0.08769 0.10608 0.11293 Eigenvalues --- 0.12147 0.12919 0.14504 0.35558 0.38218 Eigenvalues --- 0.38853 0.38941 0.38993 0.39580 0.40831 Eigenvalues --- 0.42075 0.42118 0.42413 0.44654 0.48343 Eigenvalues --- 0.65120 0.84439 Eigenvectors required to have negative eigenvalues: R2 R9 D40 D24 D37 1 0.65502 0.45247 0.19718 -0.17152 0.17139 D42 A21 D6 D21 D41 1 -0.16850 -0.16042 0.15959 -0.15318 -0.13838 RFO step: Lambda0=3.134929870D-04 Lambda=-7.68119926D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02134801 RMS(Int)= 0.00040003 Iteration 2 RMS(Cart)= 0.00039615 RMS(Int)= 0.00014125 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00014125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61446 0.00304 0.00000 -0.00447 -0.00449 2.60997 R2 3.97179 -0.00361 0.00000 0.04330 0.04331 4.01510 R3 2.07684 -0.00005 0.00000 -0.00156 -0.00156 2.07528 R4 2.08141 -0.00005 0.00000 -0.00186 -0.00186 2.07956 R5 2.63708 -0.00045 0.00000 0.00249 0.00256 2.63965 R6 2.08160 0.00000 0.00000 0.00025 0.00025 2.08185 R7 2.61702 -0.00061 0.00000 -0.00091 -0.00081 2.61621 R8 2.08118 0.00020 0.00000 0.00045 0.00045 2.08162 R9 4.01139 -0.00410 0.00000 -0.03036 -0.03041 3.98098 R10 2.08058 -0.00055 0.00000 0.00037 0.00037 2.08096 R11 2.07912 -0.00043 0.00000 -0.00349 -0.00349 2.07564 R12 2.61453 0.00286 0.00000 0.01165 0.01157 2.62611 R13 2.07890 -0.00011 0.00000 -0.00185 -0.00185 2.07705 R14 2.07988 0.00036 0.00000 -0.00289 -0.00289 2.07698 R15 2.07790 -0.00010 0.00000 0.00045 0.00045 2.07834 R16 2.08075 -0.00012 0.00000 -0.00097 -0.00097 2.07979 A1 1.73893 -0.00014 0.00000 -0.00610 -0.00619 1.73274 A2 2.09029 0.00036 0.00000 0.00823 0.00806 2.09835 A3 2.09760 0.00060 0.00000 0.02050 0.02004 2.11763 A4 1.77872 -0.00009 0.00000 -0.01156 -0.01149 1.76723 A5 1.58344 -0.00094 0.00000 -0.02809 -0.02776 1.55568 A6 2.00772 -0.00046 0.00000 -0.00881 -0.00940 1.99831 A7 2.10815 0.00009 0.00000 0.00198 0.00177 2.10993 A8 2.09101 -0.00001 0.00000 -0.00177 -0.00174 2.08927 A9 2.07108 -0.00013 0.00000 -0.00258 -0.00250 2.06858 A10 2.11120 0.00042 0.00000 0.00420 0.00415 2.11535 A11 2.06851 0.00002 0.00000 -0.00079 -0.00080 2.06771 A12 2.08884 -0.00043 0.00000 -0.00230 -0.00227 2.08657 A13 1.72290 0.00041 0.00000 0.00973 0.00960 1.73250 A14 2.13449 -0.00087 0.00000 -0.03147 -0.03153 2.10297 A15 2.08995 0.00004 0.00000 0.00475 0.00461 2.09456 A16 1.56381 -0.00042 0.00000 -0.03675 -0.03704 1.52677 A17 1.78650 -0.00024 0.00000 0.01537 0.01528 1.80178 A18 1.98370 0.00091 0.00000 0.03045 0.03061 2.01432 A19 1.92200 -0.00003 0.00000 -0.00835 -0.00858 1.91342 A20 1.61139 -0.00026 0.00000 -0.01964 -0.01967 1.59171 A21 1.57671 0.00010 0.00000 -0.00741 -0.00725 1.56946 A22 2.09390 -0.00023 0.00000 -0.00550 -0.00589 2.08802 A23 2.08878 0.00013 0.00000 0.01114 0.01108 2.09986 A24 2.00371 0.00021 0.00000 0.01148 0.01121 2.01493 A25 1.91087 0.00050 0.00000 0.00878 0.00847 1.91934 A26 1.59914 -0.00031 0.00000 -0.01332 -0.01323 1.58591 A27 1.57167 0.00022 0.00000 0.01523 0.01528 1.58695 A28 2.11009 -0.00087 0.00000 -0.01822 -0.01820 2.09189 A29 2.09536 -0.00016 0.00000 0.00212 0.00202 2.09738 A30 1.99259 0.00091 0.00000 0.01256 0.01260 2.00519 D1 1.05950 -0.00070 0.00000 -0.01615 -0.01613 1.04337 D2 -1.90766 -0.00039 0.00000 -0.00010 -0.00005 -1.90771 D3 2.97538 -0.00077 0.00000 -0.03110 -0.03119 2.94420 D4 0.00822 -0.00046 0.00000 -0.01504 -0.01511 -0.00689 D5 -0.62510 0.00035 0.00000 0.01584 0.01606 -0.60904 D6 2.69093 0.00066 0.00000 0.03189 0.03214 2.72306 D7 -0.87840 0.00037 0.00000 -0.02504 -0.02499 -0.90340 D8 1.27161 -0.00002 0.00000 -0.04263 -0.04260 1.22901 D9 -3.00721 0.00019 0.00000 -0.03200 -0.03197 -3.03917 D10 -3.03209 0.00006 0.00000 -0.02773 -0.02760 -3.05969 D11 -0.88207 -0.00032 0.00000 -0.04533 -0.04520 -0.92728 D12 1.12229 -0.00011 0.00000 -0.03469 -0.03457 1.08772 D13 1.23007 0.00077 0.00000 -0.01058 -0.01058 1.21949 D14 -2.90309 0.00038 0.00000 -0.02818 -0.02819 -2.93128 D15 -0.89873 0.00059 0.00000 -0.01754 -0.01755 -0.91628 D16 -0.01848 0.00034 0.00000 0.01916 0.01930 0.00082 D17 -2.97649 0.00034 0.00000 0.01259 0.01269 -2.96380 D18 2.95063 0.00004 0.00000 0.00335 0.00348 2.95412 D19 -0.00737 0.00004 0.00000 -0.00321 -0.00313 -0.01050 D20 -1.04171 0.00036 0.00000 -0.01184 -0.01185 -1.05356 D21 0.61774 -0.00007 0.00000 -0.05630 -0.05618 0.56156 D22 -2.95623 0.00036 0.00000 -0.03860 -0.03864 -2.99488 D23 1.91418 0.00041 0.00000 -0.00503 -0.00500 1.90917 D24 -2.70956 -0.00002 0.00000 -0.04949 -0.04933 -2.75889 D25 -0.00034 0.00041 0.00000 -0.03179 -0.03180 -0.03214 D26 0.94843 -0.00058 0.00000 -0.03268 -0.03284 0.91558 D27 -1.21071 0.00037 0.00000 -0.00919 -0.00928 -1.21999 D28 3.07968 -0.00054 0.00000 -0.02205 -0.02206 3.05762 D29 -1.19221 0.00035 0.00000 0.00494 0.00481 -1.18740 D30 2.93184 0.00130 0.00000 0.02842 0.02837 2.96021 D31 0.93904 0.00038 0.00000 0.01557 0.01559 0.95463 D32 3.09852 -0.00047 0.00000 -0.01904 -0.01902 3.07950 D33 0.93939 0.00049 0.00000 0.00445 0.00454 0.94392 D34 -1.05341 -0.00043 0.00000 -0.00841 -0.00824 -1.06165 D35 -0.04504 0.00064 0.00000 0.03625 0.03630 -0.00873 D36 1.77513 0.00015 0.00000 0.01605 0.01606 1.79119 D37 -1.82313 0.00010 0.00000 0.01030 0.01036 -1.81276 D38 -1.88009 0.00111 0.00000 0.07001 0.07006 -1.81003 D39 -0.05992 0.00062 0.00000 0.04981 0.04982 -0.01010 D40 2.62501 0.00057 0.00000 0.04406 0.04412 2.66913 D41 1.74353 0.00081 0.00000 0.02698 0.02694 1.77047 D42 -2.71949 0.00032 0.00000 0.00679 0.00670 -2.71280 D43 -0.03456 0.00027 0.00000 0.00104 0.00100 -0.03356 Item Value Threshold Converged? Maximum Force 0.004097 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.085138 0.001800 NO RMS Displacement 0.021364 0.001200 NO Predicted change in Energy=-2.434284D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.213516 -0.579444 -0.377469 2 6 0 -0.763708 0.682331 -0.041116 3 6 0 0.594801 0.925534 0.174460 4 6 0 1.532007 -0.086704 0.057477 5 6 0 -0.542804 -1.649073 1.331443 6 6 0 0.806842 -1.393588 1.542110 7 1 0 1.114698 -0.693421 2.332412 8 1 0 -1.294468 -1.155851 1.963753 9 1 0 -2.288155 -0.805225 -0.363504 10 1 0 -1.488490 1.464578 0.235383 11 1 0 0.893014 1.895068 0.603975 12 1 0 1.384293 -0.904122 -0.665460 13 1 0 2.572011 0.089471 0.363732 14 1 0 -0.614561 -1.250241 -1.011727 15 1 0 1.561344 -2.147890 1.271880 16 1 0 -0.862825 -2.591570 0.865296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381136 0.000000 3 C 2.416525 1.396841 0.000000 4 C 2.823096 2.423106 1.384438 0.000000 5 C 2.124698 2.714436 3.043248 2.892893 0.000000 6 C 2.903354 3.046748 2.700696 2.106644 1.389676 7 H 3.574497 3.324866 2.747374 2.391147 2.159288 8 H 2.412492 2.771303 3.332126 3.572943 1.099128 9 H 1.098190 2.154228 3.405344 3.909877 2.575107 10 H 2.151563 1.101667 2.152761 3.400225 3.433729 11 H 3.394688 2.152115 1.101548 2.152764 3.892521 12 H 2.633812 2.742361 2.162500 1.101194 2.873374 13 H 3.914977 3.412097 2.155038 1.098380 3.696089 14 H 1.100454 2.167757 2.757462 2.665478 2.377953 15 H 3.588903 3.891012 3.403597 2.392514 2.163286 16 H 2.390837 3.398505 3.869360 3.558391 1.099093 6 7 8 9 10 6 C 0.000000 7 H 1.099812 0.000000 8 H 2.156341 2.480692 0.000000 9 H 3.681922 4.342796 2.554697 0.000000 10 H 3.891683 3.978829 3.145084 2.479947 0.000000 11 H 3.420933 3.120402 3.992766 4.283391 2.448008 12 H 2.333750 3.017335 3.761899 3.686168 3.830814 13 H 2.589181 2.571455 4.365839 4.995055 4.288947 14 H 2.926264 3.805740 3.053631 1.849094 3.112761 15 H 1.100576 1.854643 3.101369 4.392707 4.840014 16 H 2.163568 3.109019 1.858551 2.594715 4.152178 11 12 13 14 15 11 H 0.000000 12 H 3.112600 0.000000 13 H 2.477283 1.859338 0.000000 14 H 3.843988 2.057940 3.720344 0.000000 15 H 4.151899 2.309024 2.617625 3.279512 0.000000 16 H 4.825057 3.200036 4.386074 2.320348 2.497750 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 0.443260 -1.397422 0.512973 2 6 0 1.283138 -0.650212 -0.289411 3 6 0 1.222758 0.745322 -0.287418 4 6 0 0.322654 1.423093 0.517011 5 6 0 -1.429313 -0.746856 -0.251602 6 6 0 -1.475749 0.642043 -0.253480 7 1 0 -1.331680 1.193410 -1.194132 8 1 0 -1.258044 -1.286188 -1.193869 9 1 0 0.366399 -2.483865 0.372411 10 1 0 1.881552 -1.149726 -1.067908 11 1 0 1.784079 1.296323 -1.058602 12 1 0 0.026224 1.010947 1.494198 13 1 0 0.194182 2.508117 0.404515 14 1 0 0.140163 -1.043776 1.510001 15 1 0 -2.057174 1.177078 0.512646 16 1 0 -1.946184 -1.318127 0.532298 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772718 3.8643120 2.4595836 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 142.2407201840 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998907 -0.002793 0.001631 -0.046625 Ang= -5.36 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) = 0.111887305933 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 -0.000725955 -0.002632939 0.001069904 2 6 0.001141769 0.000444248 0.001847154 3 6 0.001402262 0.000251061 -0.000109339 4 6 -0.003530920 0.000110321 -0.000185398 5 6 0.005997080 0.002803369 -0.000782950 6 6 -0.004765258 -0.000851506 0.000053943 7 1 -0.000511931 -0.000305554 0.000539905 8 1 -0.000272008 0.000131872 -0.000271959 9 1 -0.000615622 0.000333601 -0.000069335 10 1 0.000019023 0.000246624 -0.000432552 11 1 0.000095633 0.000333379 -0.000516881 12 1 0.002187070 0.000657038 -0.001529505 13 1 -0.000354848 -0.000898889 0.000759228 14 1 0.000136682 -0.000132803 -0.000126192 15 1 -0.000694868 0.000100454 -0.000638811 16 1 0.000491892 -0.000590277 0.000392788 ------------------------------------------------------------------- Cartesian Forces: Max 0.005997080 RMS 0.001504511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006073772 RMS 0.000823726 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05742 0.00121 0.00519 0.00890 0.01239 Eigenvalues --- 0.01675 0.01768 0.01938 0.02598 0.03303 Eigenvalues --- 0.03822 0.03912 0.04198 0.04649 0.05381 Eigenvalues --- 0.05624 0.06048 0.06089 0.06641 0.06978 Eigenvalues --- 0.07881 0.08155 0.08718 0.10545 0.11269 Eigenvalues --- 0.12182 0.12742 0.14477 0.35989 0.38218 Eigenvalues --- 0.38853 0.38943 0.38992 0.39610 0.40827 Eigenvalues --- 0.42075 0.42122 0.42415 0.44740 0.48613 Eigenvalues --- 0.65038 0.84430 Eigenvectors required to have negative eigenvalues: R2 R9 D40 D37 D42 1 0.63219 0.47664 0.21821 0.19617 -0.16153 A21 D6 D5 D24 A27 1 -0.16083 0.15037 0.13518 -0.12601 -0.11702 RFO step: Lambda0=5.246394099D-06 Lambda=-6.96359545D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03926530 RMS(Int)= 0.00105299 Iteration 2 RMS(Cart)= 0.00111407 RMS(Int)= 0.00025103 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00025103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60997 0.00151 0.00000 0.00359 0.00372 2.61369 R2 4.01510 -0.00141 0.00000 -0.04804 -0.04813 3.96697 R3 2.07528 0.00053 0.00000 0.00214 0.00214 2.07742 R4 2.07956 0.00023 0.00000 0.00216 0.00216 2.08171 R5 2.63965 -0.00029 0.00000 -0.00089 -0.00080 2.63885 R6 2.08185 0.00005 0.00000 -0.00091 -0.00091 2.08094 R7 2.61621 -0.00109 0.00000 -0.00400 -0.00405 2.61216 R8 2.08162 0.00012 0.00000 -0.00130 -0.00130 2.08032 R9 3.98098 0.00022 0.00000 0.00015 0.00018 3.98116 R10 2.08096 0.00022 0.00000 0.00209 0.00209 2.08305 R11 2.07564 -0.00027 0.00000 0.00353 0.00353 2.07917 R12 2.62611 -0.00607 0.00000 -0.02424 -0.02432 2.60179 R13 2.07705 0.00009 0.00000 0.00285 0.00285 2.07990 R14 2.07698 0.00020 0.00000 0.00294 0.00294 2.07992 R15 2.07834 0.00005 0.00000 0.00223 0.00223 2.08058 R16 2.07979 -0.00039 0.00000 -0.00014 -0.00014 2.07964 A1 1.73274 -0.00080 0.00000 0.00063 0.00009 1.73283 A2 2.09835 0.00004 0.00000 -0.00107 -0.00114 2.09721 A3 2.11763 -0.00010 0.00000 -0.01179 -0.01168 2.10595 A4 1.76723 0.00071 0.00000 0.01156 0.01190 1.77913 A5 1.55568 0.00010 0.00000 0.00016 0.00022 1.55590 A6 1.99831 0.00008 0.00000 0.00796 0.00788 2.00619 A7 2.10993 0.00004 0.00000 -0.00846 -0.00836 2.10156 A8 2.08927 0.00004 0.00000 0.00510 0.00499 2.09426 A9 2.06858 -0.00008 0.00000 0.00602 0.00589 2.07447 A10 2.11535 -0.00059 0.00000 -0.01816 -0.01820 2.09715 A11 2.06771 0.00009 0.00000 0.00786 0.00785 2.07556 A12 2.08657 0.00045 0.00000 0.01127 0.01130 2.09787 A13 1.73250 -0.00034 0.00000 0.01610 0.01562 1.74812 A14 2.10297 0.00075 0.00000 0.02821 0.02722 2.13019 A15 2.09456 -0.00010 0.00000 -0.00116 -0.00103 2.09353 A16 1.52677 0.00126 0.00000 0.04524 0.04435 1.57112 A17 1.80178 -0.00050 0.00000 -0.02165 -0.02148 1.78030 A18 2.01432 -0.00078 0.00000 -0.04234 -0.04212 1.97220 A19 1.91342 0.00107 0.00000 0.00222 0.00136 1.91478 A20 1.59171 -0.00047 0.00000 -0.02000 -0.01990 1.57181 A21 1.56946 -0.00021 0.00000 0.01498 0.01540 1.58486 A22 2.08802 0.00008 0.00000 -0.00658 -0.00648 2.08154 A23 2.09986 -0.00040 0.00000 0.00683 0.00672 2.10658 A24 2.01493 0.00015 0.00000 0.00093 0.00099 2.01591 A25 1.91934 0.00030 0.00000 -0.00715 -0.00788 1.91146 A26 1.58591 0.00009 0.00000 -0.01742 -0.01712 1.56880 A27 1.58695 -0.00001 0.00000 0.02201 0.02212 1.60907 A28 2.09189 -0.00011 0.00000 -0.00526 -0.00542 2.08647 A29 2.09738 -0.00045 0.00000 0.00586 0.00597 2.10335 A30 2.00519 0.00042 0.00000 0.00075 0.00084 2.00603 D1 1.04337 -0.00036 0.00000 0.00935 0.00905 1.05243 D2 -1.90771 -0.00035 0.00000 -0.00755 -0.00767 -1.91538 D3 2.94420 -0.00002 0.00000 0.02342 0.02316 2.96736 D4 -0.00689 -0.00001 0.00000 0.00652 0.00644 -0.00045 D5 -0.60904 0.00004 0.00000 0.01129 0.01122 -0.59782 D6 2.72306 0.00005 0.00000 -0.00561 -0.00550 2.71756 D7 -0.90340 0.00006 0.00000 -0.06564 -0.06581 -0.96920 D8 1.22901 0.00021 0.00000 -0.08097 -0.08103 1.14799 D9 -3.03917 0.00034 0.00000 -0.07987 -0.08005 -3.11922 D10 -3.05969 0.00006 0.00000 -0.06851 -0.06857 -3.12826 D11 -0.92728 0.00021 0.00000 -0.08383 -0.08379 -1.01107 D12 1.08772 0.00035 0.00000 -0.08273 -0.08282 1.00490 D13 1.21949 -0.00009 0.00000 -0.07755 -0.07763 1.14186 D14 -2.93128 0.00006 0.00000 -0.09287 -0.09286 -3.02414 D15 -0.91628 0.00019 0.00000 -0.09178 -0.09188 -1.00816 D16 0.00082 0.00015 0.00000 0.01390 0.01398 0.01480 D17 -2.96380 0.00044 0.00000 0.00636 0.00653 -2.95727 D18 2.95412 0.00015 0.00000 0.03053 0.03045 2.98456 D19 -0.01050 0.00044 0.00000 0.02299 0.02299 0.01249 D20 -1.05356 0.00021 0.00000 0.00119 0.00118 -1.05238 D21 0.56156 0.00163 0.00000 0.06933 0.06969 0.63125 D22 -2.99488 0.00110 0.00000 0.01711 0.01720 -2.97767 D23 1.90917 -0.00012 0.00000 0.00843 0.00833 1.91751 D24 -2.75889 0.00130 0.00000 0.07657 0.07684 -2.68204 D25 -0.03214 0.00077 0.00000 0.02435 0.02435 -0.00778 D26 0.91558 0.00069 0.00000 -0.04190 -0.04164 0.87395 D27 -1.21999 0.00070 0.00000 -0.02672 -0.02661 -1.24660 D28 3.05762 0.00027 0.00000 -0.02757 -0.02732 3.03030 D29 -1.18740 -0.00026 0.00000 -0.07863 -0.07891 -1.26632 D30 2.96021 -0.00026 0.00000 -0.06345 -0.06389 2.89632 D31 0.95463 -0.00068 0.00000 -0.06430 -0.06460 0.89003 D32 3.07950 0.00027 0.00000 -0.04452 -0.04441 3.03509 D33 0.94392 0.00028 0.00000 -0.02933 -0.02938 0.91454 D34 -1.06165 -0.00015 0.00000 -0.03018 -0.03010 -1.09175 D35 -0.00873 0.00015 0.00000 0.06740 0.06706 0.05832 D36 1.79119 0.00042 0.00000 0.03796 0.03775 1.82894 D37 -1.81276 0.00019 0.00000 0.04145 0.04137 -1.77140 D38 -1.81003 -0.00002 0.00000 0.09430 0.09419 -1.71584 D39 -0.01010 0.00025 0.00000 0.06486 0.06488 0.05478 D40 2.66913 0.00003 0.00000 0.06835 0.06850 2.73763 D41 1.77047 0.00041 0.00000 0.09106 0.09079 1.86125 D42 -2.71280 0.00068 0.00000 0.06163 0.06148 -2.65132 D43 -0.03356 0.00046 0.00000 0.06511 0.06510 0.03153 Item Value Threshold Converged? Maximum Force 0.006074 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.165714 0.001800 NO RMS Displacement 0.039290 0.001200 NO Predicted change in Energy=-3.954038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195338 -0.597727 -0.368573 2 6 0 -0.772429 0.676069 -0.034543 3 6 0 0.581282 0.935390 0.189515 4 6 0 1.512884 -0.077782 0.061678 5 6 0 -0.544044 -1.629606 1.339587 6 6 0 0.804459 -1.420498 1.522362 7 1 0 1.145244 -0.735532 2.314115 8 1 0 -1.263770 -1.068159 1.954547 9 1 0 -2.268126 -0.837329 -0.383708 10 1 0 -1.511121 1.453149 0.216647 11 1 0 0.873163 1.904662 0.622189 12 1 0 1.420880 -0.863614 -0.705832 13 1 0 2.551221 0.086575 0.386314 14 1 0 -0.563619 -1.255401 -0.986561 15 1 0 1.534074 -2.190444 1.229200 16 1 0 -0.914278 -2.579899 0.925709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383107 0.000000 3 C 2.412113 1.396418 0.000000 4 C 2.791044 2.408362 1.382297 0.000000 5 C 2.099230 2.693794 3.027908 2.876137 0.000000 6 C 2.872590 3.050594 2.715971 2.106739 1.376806 7 H 3.562882 3.344590 2.761152 2.375135 2.145407 8 H 2.371260 2.690767 3.245576 3.503371 1.100638 9 H 1.099323 2.156246 3.404444 3.882179 2.563182 10 H 2.155990 1.101188 2.155681 3.392989 3.420469 11 H 3.394445 2.156087 1.100858 2.157198 3.874814 12 H 2.651232 2.762582 2.177840 1.102301 2.937926 13 H 3.882631 3.401658 2.154038 1.100247 3.665333 14 H 1.101595 2.163450 2.737429 2.607193 2.356135 15 H 3.541089 3.890232 3.429228 2.413897 2.155296 16 H 2.383939 3.397578 3.890494 3.591414 1.100648 6 7 8 9 10 6 C 0.000000 7 H 1.100993 0.000000 8 H 2.142079 2.458309 0.000000 9 H 3.662508 4.351977 2.555278 0.000000 10 H 3.914671 4.030629 3.072209 2.485914 0.000000 11 H 3.445536 3.147581 3.896066 4.289293 2.460313 12 H 2.378012 3.035204 3.785076 3.703136 3.849024 13 H 2.571585 2.523697 4.283331 4.967155 4.289398 14 H 2.862444 3.752991 3.029090 1.855683 3.111545 15 H 1.100500 1.856071 3.100578 4.346161 4.855332 16 H 2.157374 3.093702 1.861722 2.565936 4.138172 11 12 13 14 15 11 H 0.000000 12 H 3.118812 0.000000 13 H 2.485348 1.836658 0.000000 14 H 3.826018 2.042190 3.658949 0.000000 15 H 4.192274 2.348966 2.632463 3.191272 0.000000 16 H 4.837185 3.325737 4.405759 2.352453 2.497641 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 0.394708 -1.385338 0.528051 2 6 0 1.268109 -0.679632 -0.279498 3 6 0 1.242208 0.716421 -0.298170 4 6 0 0.353110 1.405304 0.505378 5 6 0 -1.425439 -0.715839 -0.275441 6 6 0 -1.472456 0.659598 -0.235960 7 1 0 -1.328065 1.234624 -1.163690 8 1 0 -1.192208 -1.219136 -1.226072 9 1 0 0.302788 -2.475650 0.421837 10 1 0 1.873774 -1.210071 -1.030775 11 1 0 1.818098 1.249293 -1.070367 12 1 0 0.086014 1.055500 1.516004 13 1 0 0.225362 2.490712 0.378436 14 1 0 0.089565 -0.986673 1.508595 15 1 0 -2.049610 1.176756 0.545411 16 1 0 -1.987156 -1.318447 0.454465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4317197 3.8721273 2.4821607 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 142.4874890588 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.001916 0.002579 0.009678 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) = 0.112071010505 A.U. after 14 cycles NFock= 13 Conv=0.27D-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 -0.000995437 -0.003991480 0.000368472 2 6 0.001594455 0.003516867 0.000847059 3 6 -0.004278988 0.000379153 -0.001098899 4 6 0.007170616 -0.004222179 0.000798842 5 6 -0.012400780 0.000807870 -0.003780283 6 6 0.012424288 0.004820448 -0.000227725 7 1 0.000378399 -0.000530421 0.000504711 8 1 -0.000781081 -0.001984521 0.001744176 9 1 0.000362156 0.000176624 -0.000006489 10 1 -0.000048608 -0.000061940 0.000006635 11 1 0.000214283 -0.000055324 -0.000031096 12 1 -0.001824108 0.000618865 0.000694197 13 1 -0.000502309 0.000517360 0.001387611 14 1 -0.001359927 -0.000248321 -0.000980789 15 1 -0.000408902 0.000100478 -0.000430165 16 1 0.000455945 0.000156523 0.000203743 ------------------------------------------------------------------- Cartesian Forces: Max 0.012424288 RMS 0.003186037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012314420 RMS 0.001597868 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.05908 -0.00208 0.00877 0.01002 0.01280 Eigenvalues --- 0.01695 0.01837 0.01936 0.02635 0.03278 Eigenvalues --- 0.03868 0.03957 0.04202 0.04692 0.05393 Eigenvalues --- 0.05659 0.06108 0.06291 0.06595 0.06942 Eigenvalues --- 0.07974 0.08235 0.08769 0.10508 0.11293 Eigenvalues --- 0.12215 0.12997 0.14473 0.36266 0.38219 Eigenvalues --- 0.38860 0.38945 0.38995 0.39651 0.40824 Eigenvalues --- 0.42081 0.42122 0.42418 0.44794 0.48758 Eigenvalues --- 0.64993 0.84521 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D37 D40 1 -0.62925 -0.49445 0.19937 -0.18263 -0.17993 A21 D41 D24 D6 D5 1 0.16583 0.14903 0.13794 -0.13469 -0.12366 RFO step: Lambda0=1.818792776D-04 Lambda=-2.32479365D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07563220 RMS(Int)= 0.00440635 Iteration 2 RMS(Cart)= 0.00498289 RMS(Int)= 0.00084440 Iteration 3 RMS(Cart)= 0.00002256 RMS(Int)= 0.00084404 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00084404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61369 0.00382 0.00000 -0.00205 -0.00245 2.61125 R2 3.96697 -0.00083 0.00000 0.00250 0.00229 3.96926 R3 2.07742 -0.00039 0.00000 -0.00234 -0.00234 2.07508 R4 2.08171 -0.00008 0.00000 0.00066 0.00066 2.08237 R5 2.63885 0.00102 0.00000 0.01161 0.01224 2.65108 R6 2.08094 -0.00001 0.00000 0.00005 0.00005 2.08099 R7 2.61216 0.00394 0.00000 0.00760 0.00864 2.62081 R8 2.08032 0.00000 0.00000 0.00166 0.00166 2.08199 R9 3.98116 -0.00290 0.00000 0.00402 0.00388 3.98504 R10 2.08305 -0.00077 0.00000 -0.00348 -0.00348 2.07957 R11 2.07917 0.00001 0.00000 -0.00132 -0.00132 2.07785 R12 2.60179 0.01231 0.00000 0.07046 0.06972 2.67151 R13 2.07990 0.00047 0.00000 -0.00063 -0.00063 2.07927 R14 2.07992 -0.00037 0.00000 -0.00373 -0.00373 2.07619 R15 2.08058 0.00015 0.00000 -0.00091 -0.00091 2.07966 R16 2.07964 -0.00023 0.00000 0.00154 0.00154 2.08119 A1 1.73283 -0.00088 0.00000 -0.03927 -0.04046 1.69237 A2 2.09721 0.00060 0.00000 0.01902 0.02017 2.11739 A3 2.10595 -0.00020 0.00000 -0.02120 -0.02195 2.08400 A4 1.77913 0.00019 0.00000 0.01954 0.02022 1.79935 A5 1.55590 0.00104 0.00000 0.01485 0.01465 1.57055 A6 2.00619 -0.00054 0.00000 0.00410 0.00382 2.01001 A7 2.10156 0.00074 0.00000 0.00529 0.00340 2.10496 A8 2.09426 -0.00040 0.00000 0.00202 0.00280 2.09706 A9 2.07447 -0.00032 0.00000 -0.00315 -0.00240 2.07207 A10 2.09715 0.00197 0.00000 0.03456 0.03426 2.13142 A11 2.07556 -0.00074 0.00000 -0.01555 -0.01543 2.06013 A12 2.09787 -0.00123 0.00000 -0.01897 -0.01882 2.07905 A13 1.74812 -0.00097 0.00000 -0.01478 -0.01619 1.73194 A14 2.13019 -0.00139 0.00000 -0.02057 -0.02075 2.10944 A15 2.09353 0.00081 0.00000 0.00272 0.00284 2.09637 A16 1.57112 0.00009 0.00000 -0.01422 -0.01430 1.55683 A17 1.78030 -0.00007 0.00000 0.00357 0.00423 1.78453 A18 1.97220 0.00098 0.00000 0.02928 0.02922 2.00141 A19 1.91478 -0.00062 0.00000 -0.02551 -0.02867 1.88611 A20 1.57181 0.00146 0.00000 0.05157 0.05349 1.62531 A21 1.58486 0.00008 0.00000 -0.00837 -0.00765 1.57721 A22 2.08154 -0.00039 0.00000 -0.00989 -0.01011 2.07143 A23 2.10658 0.00032 0.00000 0.00560 0.00631 2.11289 A24 2.01591 -0.00031 0.00000 -0.00215 -0.00243 2.01349 A25 1.91146 0.00062 0.00000 0.02841 0.02447 1.93592 A26 1.56880 0.00038 0.00000 0.05237 0.05188 1.62068 A27 1.60907 -0.00073 0.00000 -0.01689 -0.01458 1.59450 A28 2.08647 -0.00040 0.00000 0.02176 0.02004 2.10651 A29 2.10335 0.00025 0.00000 -0.02211 -0.02196 2.08139 A30 2.00603 0.00003 0.00000 -0.02934 -0.02974 1.97629 D1 1.05243 0.00021 0.00000 0.03487 0.03480 1.08722 D2 -1.91538 0.00015 0.00000 0.00740 0.00739 -1.90800 D3 2.96736 0.00007 0.00000 0.03939 0.03919 3.00655 D4 -0.00045 0.00001 0.00000 0.01192 0.01178 0.01133 D5 -0.59782 -0.00044 0.00000 0.04566 0.04562 -0.55219 D6 2.71756 -0.00051 0.00000 0.01819 0.01822 2.73577 D7 -0.96920 0.00086 0.00000 -0.11262 -0.11100 -1.08020 D8 1.14799 0.00092 0.00000 -0.10728 -0.10653 1.04146 D9 -3.11922 0.00064 0.00000 -0.10867 -0.10791 3.05605 D10 -3.12826 0.00047 0.00000 -0.12543 -0.12444 3.03049 D11 -1.01107 0.00053 0.00000 -0.12009 -0.11996 -1.13104 D12 1.00490 0.00025 0.00000 -0.12147 -0.12135 0.88355 D13 1.14186 0.00078 0.00000 -0.13463 -0.13390 1.00796 D14 -3.02414 0.00083 0.00000 -0.12930 -0.12943 3.12962 D15 -1.00816 0.00055 0.00000 -0.13068 -0.13082 -1.13898 D16 0.01480 -0.00029 0.00000 -0.00052 -0.00061 0.01419 D17 -2.95727 -0.00016 0.00000 0.00113 0.00127 -2.95600 D18 2.98456 -0.00024 0.00000 0.02714 0.02691 3.01147 D19 0.01249 -0.00011 0.00000 0.02879 0.02879 0.04128 D20 -1.05238 0.00021 0.00000 0.02894 0.02924 -1.02314 D21 0.63125 -0.00066 0.00000 -0.00299 -0.00286 0.62839 D22 -2.97767 0.00063 0.00000 0.03354 0.03395 -2.94373 D23 1.91751 0.00014 0.00000 0.02769 0.02775 1.94526 D24 -2.68204 -0.00074 0.00000 -0.00424 -0.00435 -2.68640 D25 -0.00778 0.00055 0.00000 0.03229 0.03245 0.02467 D26 0.87395 -0.00126 0.00000 -0.13495 -0.13443 0.73952 D27 -1.24660 -0.00112 0.00000 -0.18631 -0.18661 -1.43322 D28 3.03030 -0.00115 0.00000 -0.15885 -0.15856 2.87174 D29 -1.26632 0.00025 0.00000 -0.10918 -0.10886 -1.37518 D30 2.89632 0.00040 0.00000 -0.16054 -0.16105 2.73527 D31 0.89003 0.00037 0.00000 -0.13308 -0.13299 0.75704 D32 3.03509 -0.00077 0.00000 -0.13627 -0.13591 2.89917 D33 0.91454 -0.00063 0.00000 -0.18764 -0.18810 0.72644 D34 -1.09175 -0.00066 0.00000 -0.16018 -0.16004 -1.25179 D35 0.05832 -0.00002 0.00000 0.13349 0.13434 0.19266 D36 1.82894 0.00067 0.00000 0.22749 0.22769 2.05663 D37 -1.77140 0.00035 0.00000 0.14657 0.14760 -1.62380 D38 -1.71584 -0.00125 0.00000 0.09063 0.09142 -1.62442 D39 0.05478 -0.00057 0.00000 0.18462 0.18477 0.23955 D40 2.73763 -0.00089 0.00000 0.10370 0.10468 2.84230 D41 1.86125 -0.00018 0.00000 0.10799 0.10799 1.96925 D42 -2.65132 0.00050 0.00000 0.20199 0.20135 -2.44997 D43 0.03153 0.00018 0.00000 0.12107 0.12125 0.15279 Item Value Threshold Converged? Maximum Force 0.012314 0.000450 NO RMS Force 0.001598 0.000300 NO Maximum Displacement 0.282916 0.001800 NO RMS Displacement 0.076626 0.001200 NO Predicted change in Energy=-1.488984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.197848 -0.627206 -0.391489 2 6 0 -0.791674 0.647532 -0.045848 3 6 0 0.562800 0.926065 0.190639 4 6 0 1.546460 -0.044688 0.074615 5 6 0 -0.580866 -1.579232 1.376232 6 6 0 0.820789 -1.432203 1.487135 7 1 0 1.263033 -0.885245 2.333527 8 1 0 -1.229095 -0.955382 2.009697 9 1 0 -2.262255 -0.889086 -0.456642 10 1 0 -1.539090 1.423589 0.181699 11 1 0 0.821294 1.901006 0.633922 12 1 0 1.482430 -0.823430 -0.700285 13 1 0 2.563222 0.153397 0.443352 14 1 0 -0.520239 -1.271462 -0.974637 15 1 0 1.477898 -2.221117 1.088735 16 1 0 -1.026373 -2.522686 1.031993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381812 0.000000 3 C 2.418968 1.402893 0.000000 4 C 2.843907 2.441424 1.386871 0.000000 5 C 2.100442 2.650516 2.998353 2.928233 0.000000 6 C 2.872654 3.045550 2.703496 2.108793 1.413702 7 H 3.680793 3.497521 2.891910 2.426839 2.190433 8 H 2.423710 2.643093 3.171704 3.503943 1.100304 9 H 1.098084 2.166231 3.419749 3.937201 2.581240 10 H 2.156560 1.101214 2.159989 3.418761 3.370762 11 H 3.394151 2.152894 1.101739 2.150446 3.824806 12 H 2.705134 2.786318 2.167994 1.100459 3.023301 13 H 3.930897 3.426196 2.159299 1.099550 3.709119 14 H 1.101944 2.149154 2.712926 2.622432 2.371704 15 H 3.448367 3.829803 3.398343 2.402079 2.175587 16 H 2.376668 3.356652 3.889375 3.698177 1.098673 6 7 8 9 10 6 C 0.000000 7 H 1.100511 0.000000 8 H 2.168514 2.514058 0.000000 9 H 3.684889 4.495856 2.674817 0.000000 10 H 3.927944 4.220542 3.016153 2.505776 0.000000 11 H 3.440677 3.293476 3.775686 4.299096 2.450275 12 H 2.364990 3.042363 3.835855 3.753177 3.867373 13 H 2.576759 2.518339 4.250236 5.018167 4.302420 14 H 2.807937 3.777985 3.083607 1.857189 3.104589 15 H 1.101317 1.838539 3.126990 4.260428 4.817553 16 H 2.192786 3.101062 1.858344 2.532211 4.069271 11 12 13 14 15 11 H 0.000000 12 H 3.104797 0.000000 13 H 2.474827 1.852083 0.000000 14 H 3.801543 2.070431 3.680849 0.000000 15 H 4.198796 2.270274 2.689380 3.025211 0.000000 16 H 4.810550 3.490322 4.515874 2.418325 2.523001 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 0.413858 -1.384018 0.560177 2 6 0 1.260109 -0.678587 -0.273867 3 6 0 1.216062 0.722967 -0.316458 4 6 0 0.346797 1.457847 0.475843 5 6 0 -1.388676 -0.762106 -0.320705 6 6 0 -1.482877 0.641645 -0.182270 7 1 0 -1.517514 1.292510 -1.069005 8 1 0 -1.122198 -1.179184 -1.303407 9 1 0 0.348752 -2.479174 0.513452 10 1 0 1.879689 -1.211239 -1.012159 11 1 0 1.775116 1.234593 -1.116163 12 1 0 0.105365 1.133976 1.499478 13 1 0 0.203882 2.531855 0.288511 14 1 0 0.100365 -0.936374 1.517056 15 1 0 -2.013130 1.062411 0.686457 16 1 0 -1.951971 -1.435867 0.339466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3132236 3.9142608 2.4699195 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 142.1523965603 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.003235 -0.003953 -0.008511 Ang= 1.14 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) = 0.113791197486 A.U. after 14 cycles NFock= 13 Conv=0.43D-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 0.004130983 -0.010419630 0.006510968 2 6 0.014346101 0.009821832 0.000469922 3 6 -0.011402502 0.001641721 -0.000720212 4 6 -0.006596833 -0.007918498 0.007466635 5 6 0.020262447 0.009739451 -0.005127892 6 6 -0.016308463 -0.002420163 -0.005868816 7 1 -0.003521801 0.003251137 -0.002439892 8 1 0.000691441 -0.002214051 0.001686394 9 1 0.000243739 0.000853196 0.000940719 10 1 0.000387363 -0.000253753 0.000514599 11 1 -0.000109059 0.000334218 -0.000195031 12 1 0.000481316 0.000257255 -0.001074213 13 1 -0.000839692 0.000297386 -0.000116468 14 1 -0.002069725 -0.001497031 -0.001654202 15 1 -0.002152233 -0.001466189 0.000392884 16 1 0.002456918 -0.000006881 -0.000785394 ------------------------------------------------------------------- Cartesian Forces: Max 0.020262447 RMS 0.005895420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025402243 RMS 0.003601553 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.05881 -0.00323 0.00887 0.01011 0.01318 Eigenvalues --- 0.01789 0.01896 0.02228 0.02641 0.03288 Eigenvalues --- 0.03868 0.03974 0.04224 0.04710 0.05392 Eigenvalues --- 0.05684 0.06097 0.06233 0.06689 0.07003 Eigenvalues --- 0.07989 0.08254 0.08857 0.10567 0.11328 Eigenvalues --- 0.12242 0.12927 0.14410 0.36492 0.38225 Eigenvalues --- 0.38860 0.38944 0.38997 0.39775 0.40825 Eigenvalues --- 0.42089 0.42126 0.42418 0.44789 0.49693 Eigenvalues --- 0.64881 0.84507 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D41 A21 1 0.62696 0.49322 -0.24085 -0.17700 -0.15968 D40 D37 D24 D6 A27 1 0.15369 0.14654 -0.14032 0.12846 -0.12447 RFO step: Lambda0=9.916724116D-04 Lambda=-5.58131470D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.09200679 RMS(Int)= 0.00524758 Iteration 2 RMS(Cart)= 0.00661129 RMS(Int)= 0.00224809 Iteration 3 RMS(Cart)= 0.00001895 RMS(Int)= 0.00224804 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00224804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61125 0.00682 0.00000 0.00932 0.01251 2.62375 R2 3.96926 -0.00702 0.00000 0.10550 0.10392 4.07318 R3 2.07508 -0.00050 0.00000 0.00068 0.00068 2.07576 R4 2.08237 0.00048 0.00000 -0.00428 -0.00428 2.07809 R5 2.65108 -0.01540 0.00000 -0.04182 -0.03981 2.61127 R6 2.08099 -0.00034 0.00000 0.00091 0.00091 2.08191 R7 2.62081 0.00003 0.00000 -0.01632 -0.01761 2.60319 R8 2.08199 0.00019 0.00000 0.00092 0.00092 2.08290 R9 3.98504 -0.00749 0.00000 -0.01542 -0.01578 3.96926 R10 2.07957 0.00055 0.00000 0.00145 0.00145 2.08101 R11 2.07785 -0.00076 0.00000 0.00105 0.00105 2.07890 R12 2.67151 -0.02540 0.00000 -0.10081 -0.10174 2.56976 R13 2.07927 -0.00069 0.00000 -0.00099 -0.00099 2.07829 R14 2.07619 -0.00074 0.00000 0.00350 0.00350 2.07969 R15 2.07966 -0.00168 0.00000 -0.00411 -0.00411 2.07556 R16 2.08119 -0.00038 0.00000 -0.00040 -0.00040 2.08079 A1 1.69237 0.00106 0.00000 0.01139 0.00729 1.69965 A2 2.11739 -0.00140 0.00000 -0.03835 -0.03892 2.07846 A3 2.08400 0.00167 0.00000 0.09115 0.09198 2.17598 A4 1.79935 0.00017 0.00000 -0.02933 -0.02671 1.77264 A5 1.57055 -0.00044 0.00000 -0.01243 -0.01315 1.55740 A6 2.01001 -0.00053 0.00000 -0.03738 -0.03812 1.97189 A7 2.10496 -0.00129 0.00000 -0.00367 -0.00292 2.10204 A8 2.09706 0.00090 0.00000 -0.01065 -0.01180 2.08526 A9 2.07207 0.00018 0.00000 0.00562 0.00376 2.07583 A10 2.13142 -0.00382 0.00000 -0.03478 -0.03768 2.09374 A11 2.06013 0.00156 0.00000 0.01887 0.02025 2.08038 A12 2.07905 0.00211 0.00000 0.01320 0.01439 2.09344 A13 1.73194 0.00297 0.00000 0.10863 0.10434 1.83627 A14 2.10944 0.00089 0.00000 0.03023 0.02689 2.13633 A15 2.09637 -0.00178 0.00000 -0.03919 -0.03536 2.06101 A16 1.55683 -0.00098 0.00000 -0.00756 -0.00878 1.54805 A17 1.78453 -0.00047 0.00000 -0.06307 -0.06046 1.72408 A18 2.00141 0.00026 0.00000 -0.00727 -0.00825 1.99317 A19 1.88611 0.00070 0.00000 -0.01283 -0.02155 1.86457 A20 1.62531 0.00109 0.00000 0.05699 0.05631 1.68162 A21 1.57721 -0.00020 0.00000 -0.07166 -0.06756 1.50965 A22 2.07143 0.00004 0.00000 0.06148 0.06288 2.13432 A23 2.11289 -0.00145 0.00000 -0.02689 -0.02924 2.08365 A24 2.01349 0.00078 0.00000 -0.02442 -0.02343 1.99005 A25 1.93592 0.00096 0.00000 -0.03142 -0.03859 1.89733 A26 1.62068 -0.00177 0.00000 -0.09596 -0.09191 1.52876 A27 1.59450 0.00134 0.00000 0.05124 0.05161 1.64611 A28 2.10651 -0.00050 0.00000 0.00162 -0.00423 2.10228 A29 2.08139 -0.00162 0.00000 -0.00605 -0.00385 2.07753 A30 1.97629 0.00203 0.00000 0.04846 0.04888 2.02517 D1 1.08722 -0.00190 0.00000 -0.06297 -0.06574 1.02148 D2 -1.90800 -0.00026 0.00000 0.00614 0.00401 -1.90398 D3 3.00655 -0.00145 0.00000 -0.10440 -0.10600 2.90055 D4 0.01133 0.00019 0.00000 -0.03529 -0.03625 -0.02491 D5 -0.55219 -0.00227 0.00000 -0.06979 -0.07040 -0.62259 D6 2.73577 -0.00063 0.00000 -0.00068 -0.00064 2.73513 D7 -1.08020 -0.00142 0.00000 -0.14846 -0.14879 -1.22899 D8 1.04146 -0.00075 0.00000 -0.06145 -0.06216 0.97930 D9 3.05605 0.00006 0.00000 -0.08858 -0.09056 2.96549 D10 3.03049 -0.00036 0.00000 -0.10250 -0.10201 2.92848 D11 -1.13104 0.00032 0.00000 -0.01548 -0.01538 -1.14642 D12 0.88355 0.00112 0.00000 -0.04261 -0.04379 0.83977 D13 1.00796 0.00028 0.00000 -0.05737 -0.05723 0.95073 D14 3.12962 0.00095 0.00000 0.02964 0.02939 -3.12417 D15 -1.13898 0.00176 0.00000 0.00251 0.00099 -1.13799 D16 0.01419 0.00029 0.00000 0.05506 0.05443 0.06863 D17 -2.95600 0.00104 0.00000 0.07184 0.07206 -2.88394 D18 3.01147 -0.00127 0.00000 -0.01441 -0.01623 2.99524 D19 0.04128 -0.00052 0.00000 0.00237 0.00140 0.04268 D20 -1.02314 0.00105 0.00000 0.01065 0.01064 -1.01250 D21 0.62839 0.00190 0.00000 0.07464 0.07506 0.70345 D22 -2.94373 0.00030 0.00000 0.02906 0.03001 -2.91372 D23 1.94526 0.00023 0.00000 -0.00584 -0.00662 1.93864 D24 -2.68640 0.00108 0.00000 0.05816 0.05780 -2.62859 D25 0.02467 -0.00052 0.00000 0.01257 0.01275 0.03742 D26 0.73952 0.00121 0.00000 -0.17850 -0.17888 0.56064 D27 -1.43322 0.00234 0.00000 -0.12237 -0.12533 -1.55854 D28 2.87174 0.00030 0.00000 -0.16971 -0.17056 2.70118 D29 -1.37518 0.00023 0.00000 -0.21676 -0.21647 -1.59165 D30 2.73527 0.00136 0.00000 -0.16062 -0.16292 2.57235 D31 0.75704 -0.00068 0.00000 -0.20797 -0.20815 0.54889 D32 2.89917 0.00023 0.00000 -0.20209 -0.20240 2.69677 D33 0.72644 0.00136 0.00000 -0.14596 -0.14885 0.57759 D34 -1.25179 -0.00068 0.00000 -0.19330 -0.19408 -1.44588 D35 0.19266 0.00151 0.00000 0.20681 0.20117 0.39383 D36 2.05663 -0.00038 0.00000 0.06000 0.05617 2.11280 D37 -1.62380 0.00004 0.00000 0.16639 0.16425 -1.45955 D38 -1.62442 -0.00031 0.00000 0.11560 0.11345 -1.51097 D39 0.23955 -0.00219 0.00000 -0.03121 -0.03155 0.20800 D40 2.84230 -0.00178 0.00000 0.07518 0.07652 2.91883 D41 1.96925 0.00107 0.00000 0.09582 0.09262 2.06187 D42 -2.44997 -0.00081 0.00000 -0.05099 -0.05238 -2.50235 D43 0.15279 -0.00040 0.00000 0.05540 0.05570 0.20848 Item Value Threshold Converged? Maximum Force 0.025402 0.000450 NO RMS Force 0.003602 0.000300 NO Maximum Displacement 0.288291 0.001800 NO RMS Displacement 0.092902 0.001200 NO Predicted change in Energy=-3.850006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.153343 -0.639147 -0.421341 2 6 0 -0.781449 0.665414 -0.125452 3 6 0 0.529921 0.964866 0.190908 4 6 0 1.492903 -0.018598 0.135162 5 6 0 -0.531964 -1.533011 1.438978 6 6 0 0.827756 -1.516290 1.449072 7 1 0 1.372109 -0.993365 2.246927 8 1 0 -1.132331 -0.883448 2.092545 9 1 0 -2.220601 -0.898002 -0.444381 10 1 0 -1.560232 1.422886 0.057498 11 1 0 0.762379 1.936801 0.655885 12 1 0 1.521833 -0.771305 -0.668139 13 1 0 2.470483 0.187019 0.595909 14 1 0 -0.524534 -1.361725 -0.961499 15 1 0 1.375922 -2.323529 0.938866 16 1 0 -1.058370 -2.438713 1.101708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388429 0.000000 3 C 2.404389 1.381827 0.000000 4 C 2.774418 2.389240 1.377550 0.000000 5 C 2.155433 2.709752 2.987419 2.844903 0.000000 6 C 2.862269 3.135044 2.797824 2.100443 1.359861 7 H 3.690940 3.607983 2.961616 2.329016 2.137638 8 H 2.525816 2.727930 3.129788 3.386911 1.099782 9 H 1.098443 2.148755 3.382195 3.859966 2.608021 10 H 2.155650 1.101697 2.143903 3.377209 3.420987 11 H 3.386136 2.147165 1.102224 2.151372 3.785255 12 H 2.689785 2.768353 2.176268 1.101225 3.039444 13 H 3.853501 3.365158 2.129520 1.100104 3.561455 14 H 1.099678 2.207776 2.802311 2.660208 2.406592 15 H 3.329338 3.836770 3.476881 2.443836 2.124867 16 H 2.359478 3.349360 3.864787 3.646939 1.100523 6 7 8 9 10 6 C 0.000000 7 H 1.098337 0.000000 8 H 2.157889 2.511600 0.000000 9 H 3.641418 4.489967 2.760532 0.000000 10 H 4.034566 4.385259 3.105430 2.464649 0.000000 11 H 3.543621 3.389551 3.688865 4.259680 2.452896 12 H 2.349325 2.927343 3.831258 3.751258 3.852291 13 H 2.515492 2.307725 4.045502 4.926028 4.250167 14 H 2.768291 3.745256 3.150453 1.832783 3.140874 15 H 1.101104 1.865576 3.113862 4.108586 4.840809 16 H 2.128145 3.050867 1.845556 2.472845 4.031648 11 12 13 14 15 11 H 0.000000 12 H 3.108640 0.000000 13 H 2.446007 1.848280 0.000000 14 H 3.892602 2.149947 3.714062 0.000000 15 H 4.313574 2.239008 2.760169 2.854503 0.000000 16 H 4.760148 3.545427 4.427540 2.387825 2.442450 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 0.568727 -1.306441 0.566440 2 6 0 1.385343 -0.507636 -0.222726 3 6 0 1.155914 0.851838 -0.315674 4 6 0 0.162711 1.435188 0.439901 5 6 0 -1.295378 -0.852794 -0.416011 6 6 0 -1.602409 0.434434 -0.102964 7 1 0 -1.729357 1.184808 -0.894903 8 1 0 -0.976924 -1.152007 -1.425258 9 1 0 0.617973 -2.397816 0.452188 10 1 0 2.084163 -0.979961 -0.931455 11 1 0 1.644107 1.425749 -1.120156 12 1 0 -0.027192 1.149865 1.486430 13 1 0 -0.142720 2.462051 0.189912 14 1 0 0.123759 -0.994474 1.522458 15 1 0 -2.113514 0.645510 0.849217 16 1 0 -1.729746 -1.671266 0.177773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5192617 3.7731048 2.4717318 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 142.4112647992 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998142 -0.009678 0.004204 -0.060016 Ang= -6.99 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) = 0.116465658767 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 -0.005900785 0.005702626 0.003231815 2 6 -0.018579441 -0.013029572 -0.003570882 3 6 0.010348093 0.004901675 0.003486902 4 6 0.016810779 -0.000691254 -0.001453904 5 6 -0.027191115 -0.006236089 -0.003171732 6 6 0.020142251 0.004059694 0.002311702 7 1 0.001921789 0.000922151 0.001008307 8 1 0.001788596 0.001197155 -0.000745078 9 1 -0.001641761 0.000572127 -0.000411141 10 1 -0.000694272 -0.000127967 -0.000658135 11 1 0.000058168 0.000044923 -0.000374256 12 1 -0.002525945 0.000179089 0.000544083 13 1 0.002499146 -0.000464802 -0.001358166 14 1 0.003186786 0.003523715 0.001480521 15 1 0.002033684 -0.000163322 0.001722377 16 1 -0.002255972 -0.000390149 -0.002042414 ------------------------------------------------------------------- Cartesian Forces: Max 0.027191115 RMS 0.006953927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028610386 RMS 0.004496985 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.05813 -0.01269 0.00833 0.00900 0.01362 Eigenvalues --- 0.01839 0.01882 0.02526 0.02652 0.03671 Eigenvalues --- 0.03795 0.03965 0.04262 0.04637 0.05288 Eigenvalues --- 0.05616 0.06089 0.06328 0.06535 0.06920 Eigenvalues --- 0.07906 0.08170 0.09017 0.10314 0.11230 Eigenvalues --- 0.12149 0.12860 0.14407 0.36815 0.38230 Eigenvalues --- 0.38862 0.38948 0.39002 0.40081 0.40845 Eigenvalues --- 0.42109 0.42147 0.42419 0.44779 0.52297 Eigenvalues --- 0.64570 0.84647 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D41 D40 1 -0.62991 -0.48655 0.23834 0.18017 -0.15740 A21 D24 D37 D6 A27 1 0.15732 0.14559 -0.14272 -0.13643 0.12866 RFO step: Lambda0=2.105678511D-05 Lambda=-1.29568414D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09385209 RMS(Int)= 0.00541523 Iteration 2 RMS(Cart)= 0.00593167 RMS(Int)= 0.00149914 Iteration 3 RMS(Cart)= 0.00002211 RMS(Int)= 0.00149900 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62375 -0.00834 0.00000 -0.02176 -0.02321 2.60054 R2 4.07318 -0.00209 0.00000 0.00575 0.00513 4.07831 R3 2.07576 0.00147 0.00000 0.00057 0.00057 2.07632 R4 2.07809 -0.00122 0.00000 -0.00002 -0.00002 2.07807 R5 2.61127 0.02302 0.00000 0.07251 0.07287 2.68414 R6 2.08191 0.00029 0.00000 0.00013 0.00013 2.08204 R7 2.60319 0.00960 0.00000 0.01887 0.02067 2.62387 R8 2.08290 -0.00011 0.00000 0.00022 0.00022 2.08312 R9 3.96926 0.00285 0.00000 0.04792 0.04871 4.01797 R10 2.08101 -0.00059 0.00000 0.00015 0.00015 2.08117 R11 2.07890 0.00157 0.00000 -0.00233 -0.00233 2.07656 R12 2.56976 0.02861 0.00000 0.09107 0.09009 2.65986 R13 2.07829 -0.00071 0.00000 -0.00507 -0.00507 2.07321 R14 2.07969 0.00203 0.00000 -0.00180 -0.00180 2.07788 R15 2.07556 0.00212 0.00000 0.00637 0.00637 2.08192 R16 2.08079 0.00033 0.00000 -0.00853 -0.00853 2.07226 A1 1.69965 -0.00190 0.00000 -0.09768 -0.09908 1.60057 A2 2.07846 0.00170 0.00000 0.04885 0.05138 2.12985 A3 2.17598 -0.00341 0.00000 -0.07063 -0.07259 2.10338 A4 1.77264 0.00091 0.00000 0.05417 0.05587 1.82851 A5 1.55740 0.00086 0.00000 0.02192 0.01708 1.57448 A6 1.97189 0.00172 0.00000 0.03047 0.02961 2.00151 A7 2.10204 0.00250 0.00000 0.02247 0.02065 2.12268 A8 2.08526 -0.00202 0.00000 -0.00416 -0.00316 2.08210 A9 2.07583 -0.00027 0.00000 -0.02299 -0.02240 2.05343 A10 2.09374 0.00520 0.00000 0.06521 0.06680 2.16054 A11 2.08038 -0.00264 0.00000 -0.05123 -0.05215 2.02824 A12 2.09344 -0.00247 0.00000 -0.02123 -0.02254 2.07090 A13 1.83627 -0.00725 0.00000 -0.08958 -0.09080 1.74547 A14 2.13633 -0.00113 0.00000 -0.03451 -0.03648 2.09984 A15 2.06101 0.00235 0.00000 0.02319 0.02466 2.08567 A16 1.54805 0.00129 0.00000 -0.01599 -0.01881 1.52924 A17 1.72408 0.00425 0.00000 0.08802 0.08845 1.81253 A18 1.99317 -0.00028 0.00000 0.02247 0.02240 2.01557 A19 1.86457 0.00309 0.00000 -0.00176 -0.00605 1.85852 A20 1.68162 -0.00233 0.00000 0.02108 0.02432 1.70594 A21 1.50965 -0.00119 0.00000 -0.04875 -0.04760 1.46205 A22 2.13432 -0.00237 0.00000 -0.04625 -0.04679 2.08752 A23 2.08365 0.00219 0.00000 0.04797 0.04857 2.13222 A24 1.99005 0.00039 0.00000 0.01212 0.01211 2.00216 A25 1.89733 0.00135 0.00000 0.00504 0.00148 1.89881 A26 1.52876 0.00012 0.00000 -0.01434 -0.01446 1.51430 A27 1.64611 -0.00149 0.00000 0.03345 0.03595 1.68206 A28 2.10228 0.00031 0.00000 -0.02565 -0.02476 2.07752 A29 2.07753 0.00068 0.00000 0.00861 0.00777 2.08531 A30 2.02517 -0.00110 0.00000 0.00705 0.00696 2.03213 D1 1.02148 0.00071 0.00000 0.02432 0.02542 1.04690 D2 -1.90398 -0.00038 0.00000 0.05207 0.05318 -1.85080 D3 2.90055 0.00113 0.00000 0.04282 0.04226 2.94281 D4 -0.02491 0.00004 0.00000 0.07057 0.07001 0.04510 D5 -0.62259 0.00161 0.00000 0.07882 0.07686 -0.54573 D6 2.73513 0.00052 0.00000 0.10657 0.10462 2.83975 D7 -1.22899 0.00358 0.00000 -0.11137 -0.10979 -1.33878 D8 0.97930 0.00101 0.00000 -0.15348 -0.15267 0.82663 D9 2.96549 0.00133 0.00000 -0.14627 -0.14602 2.81947 D10 2.92848 0.00213 0.00000 -0.14683 -0.14515 2.78333 D11 -1.14642 -0.00044 0.00000 -0.18894 -0.18802 -1.33444 D12 0.83977 -0.00011 0.00000 -0.18173 -0.18137 0.65840 D13 0.95073 0.00012 0.00000 -0.18675 -0.18574 0.76499 D14 -3.12417 -0.00245 0.00000 -0.22887 -0.22861 2.93041 D15 -1.13799 -0.00213 0.00000 -0.22166 -0.22196 -1.35994 D16 0.06863 -0.00003 0.00000 0.02535 0.02423 0.09285 D17 -2.88394 -0.00031 0.00000 0.07118 0.07020 -2.81374 D18 2.99524 0.00083 0.00000 0.00002 -0.00085 2.99439 D19 0.04268 0.00056 0.00000 0.04584 0.04512 0.08780 D20 -1.01250 0.00194 0.00000 0.01061 0.00926 -1.00324 D21 0.70345 -0.00182 0.00000 -0.08293 -0.08157 0.62189 D22 -2.91372 0.00039 0.00000 -0.04943 -0.04918 -2.96289 D23 1.93864 0.00221 0.00000 -0.03873 -0.04065 1.89799 D24 -2.62859 -0.00155 0.00000 -0.13227 -0.13148 -2.76007 D25 0.03742 0.00066 0.00000 -0.09877 -0.09909 -0.06167 D26 0.56064 -0.00092 0.00000 -0.14045 -0.13746 0.42318 D27 -1.55854 -0.00151 0.00000 -0.10855 -0.10601 -1.66455 D28 2.70118 -0.00042 0.00000 -0.11437 -0.11151 2.58967 D29 -1.59165 0.00097 0.00000 -0.08577 -0.08606 -1.67771 D30 2.57235 0.00038 0.00000 -0.05387 -0.05460 2.51775 D31 0.54889 0.00146 0.00000 -0.05969 -0.06011 0.48878 D32 2.69677 0.00086 0.00000 -0.10992 -0.11020 2.58657 D33 0.57759 0.00027 0.00000 -0.07801 -0.07875 0.49884 D34 -1.44588 0.00135 0.00000 -0.08384 -0.08425 -1.53013 D35 0.39383 -0.00256 0.00000 0.14294 0.14585 0.53968 D36 2.11280 -0.00141 0.00000 0.11742 0.11864 2.23144 D37 -1.45955 -0.00195 0.00000 0.09317 0.09520 -1.36436 D38 -1.51097 -0.00065 0.00000 0.14185 0.14380 -1.36717 D39 0.20800 0.00050 0.00000 0.11633 0.11660 0.32460 D40 2.91883 -0.00004 0.00000 0.09208 0.09315 3.01198 D41 2.06187 -0.00136 0.00000 0.10049 0.10105 2.16292 D42 -2.50235 -0.00021 0.00000 0.07496 0.07384 -2.42850 D43 0.20848 -0.00076 0.00000 0.05072 0.05040 0.25888 Item Value Threshold Converged? Maximum Force 0.028610 0.000450 NO RMS Force 0.004497 0.000300 NO Maximum Displacement 0.361202 0.001800 NO RMS Displacement 0.095057 0.001200 NO Predicted change in Energy=-7.890273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.190883 -0.686094 -0.463802 2 6 0 -0.816692 0.593219 -0.121578 3 6 0 0.524895 0.910351 0.220582 4 6 0 1.576716 0.007642 0.138774 5 6 0 -0.561470 -1.452108 1.453142 6 6 0 0.843220 -1.530603 1.410228 7 1 0 1.429895 -1.059288 2.214858 8 1 0 -1.042928 -0.692308 2.081255 9 1 0 -2.245684 -0.981198 -0.550662 10 1 0 -1.594131 1.337459 0.114192 11 1 0 0.676221 1.849187 0.778115 12 1 0 1.606892 -0.738823 -0.670394 13 1 0 2.549810 0.269462 0.577013 14 1 0 -0.482847 -1.358534 -0.969549 15 1 0 1.321236 -2.363910 0.881445 16 1 0 -1.203769 -2.304602 1.189025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376146 0.000000 3 C 2.441499 1.420388 0.000000 4 C 2.916157 2.477718 1.388490 0.000000 5 C 2.158150 2.593886 2.877605 2.903493 0.000000 6 C 2.891844 3.100380 2.734016 2.126219 1.407536 7 H 3.766029 3.638250 2.945444 2.338808 2.167961 8 H 2.549362 2.560515 2.913536 3.335521 1.097098 9 H 1.098742 2.169083 3.442221 4.007976 2.659617 10 H 2.142767 1.101768 2.164258 3.438501 3.262033 11 H 3.384683 2.148415 1.102340 2.147309 3.589720 12 H 2.805888 2.819449 2.164332 1.101305 3.117687 13 H 3.998646 3.453430 2.153616 1.098870 3.662167 14 H 1.099669 2.154031 2.753143 2.708619 2.425772 15 H 3.306887 3.784363 3.433902 2.498217 2.168595 16 H 2.313346 3.203885 3.776518 3.765713 1.099569 6 7 8 9 10 6 C 0.000000 7 H 1.101706 0.000000 8 H 2.170385 2.503473 0.000000 9 H 3.699765 4.600444 2.908104 0.000000 10 H 3.980725 4.393396 2.879778 2.498545 0.000000 11 H 3.442446 3.330387 3.333593 4.279515 2.420155 12 H 2.353529 2.908386 3.820377 3.862049 3.895262 13 H 2.616664 2.387954 4.011921 5.082574 4.304308 14 H 2.729726 3.726739 3.172532 1.850795 3.110921 15 H 1.096591 1.868646 3.134177 4.084818 4.773696 16 H 2.199584 3.088580 1.849713 2.421466 3.817363 11 12 13 14 15 11 H 0.000000 12 H 3.108395 0.000000 13 H 2.458924 1.860580 0.000000 14 H 3.832394 2.200124 3.773491 0.000000 15 H 4.263438 2.265107 2.921767 2.773387 0.000000 16 H 4.577900 3.716035 4.592355 2.464592 2.544361 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 1.205612 -0.840475 0.610916 2 6 0 1.429539 0.235281 -0.217566 3 6 0 0.486562 1.290502 -0.339253 4 6 0 -0.667529 1.386941 0.426696 5 6 0 -0.588458 -1.375909 -0.462507 6 6 0 -1.584867 -0.470574 -0.051780 7 1 0 -2.155640 0.079581 -0.816831 8 1 0 -0.179114 -1.307320 -1.478064 9 1 0 1.832024 -1.742522 0.576929 10 1 0 2.234012 0.179310 -0.968287 11 1 0 0.582778 1.928763 -1.232852 12 1 0 -0.664973 1.062228 1.479040 13 1 0 -1.430667 2.132627 0.163854 14 1 0 0.621906 -0.721399 1.535243 15 1 0 -2.079425 -0.615056 0.916232 16 1 0 -0.446054 -2.350806 0.025704 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2392269 3.9150375 2.4804578 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 142.0399621131 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.961252 0.004682 -0.002103 -0.275625 Ang= 32.00 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) = 0.119003070937 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005621864 0.004968881 -0.001880090 2 6 0.017340241 0.001433671 0.006454919 3 6 -0.006426253 -0.008743359 -0.001901851 4 6 -0.016930498 0.010502746 -0.007935551 5 6 0.030442034 -0.010731046 -0.000724912 6 6 -0.035835285 0.001815598 0.009170507 7 1 -0.000291242 0.000626241 -0.002977411 8 1 0.000465852 0.000274803 0.000919366 9 1 0.000598873 0.002038293 0.001135083 10 1 0.000887962 0.001205875 -0.001238722 11 1 0.000778688 0.001458189 -0.002355440 12 1 0.000529253 -0.000343867 0.000966551 13 1 -0.000787336 -0.001589907 0.000644049 14 1 0.000010959 -0.001895106 0.000387461 15 1 0.000449514 -0.000348677 0.000481444 16 1 0.003145374 -0.000672335 -0.001145403 ------------------------------------------------------------------- Cartesian Forces: Max 0.035835285 RMS 0.008476275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036141609 RMS 0.005273925 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.05889 -0.00245 0.00893 0.01085 0.01344 Eigenvalues --- 0.01839 0.01926 0.02505 0.02640 0.03603 Eigenvalues --- 0.03759 0.04000 0.04232 0.04613 0.05242 Eigenvalues --- 0.05640 0.06023 0.06268 0.06500 0.06903 Eigenvalues --- 0.07873 0.08141 0.09151 0.10120 0.11192 Eigenvalues --- 0.12059 0.13147 0.14364 0.36733 0.38237 Eigenvalues --- 0.38860 0.38947 0.38999 0.40345 0.40865 Eigenvalues --- 0.42109 0.42164 0.42419 0.44660 0.54889 Eigenvalues --- 0.64522 0.84824 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D40 D41 1 -0.62188 -0.48907 0.22487 -0.17393 0.16321 D24 D37 A21 D6 D21 1 0.16265 -0.15592 0.15271 -0.14787 0.13265 RFO step: Lambda0=6.065020984D-04 Lambda=-7.86062075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09566504 RMS(Int)= 0.00481301 Iteration 2 RMS(Cart)= 0.00600408 RMS(Int)= 0.00163435 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00163432 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00163432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60054 -0.00110 0.00000 0.00808 0.00819 2.60873 R2 4.07831 0.00254 0.00000 -0.03317 -0.03338 4.04493 R3 2.07632 -0.00121 0.00000 -0.00082 -0.00082 2.07551 R4 2.07807 0.00099 0.00000 0.00146 0.00146 2.07953 R5 2.68414 -0.02341 0.00000 -0.03607 -0.03525 2.64889 R6 2.08204 -0.00008 0.00000 0.00028 0.00028 2.08232 R7 2.62387 -0.01605 0.00000 -0.01245 -0.01169 2.61218 R8 2.08312 0.00016 0.00000 0.00040 0.00040 2.08352 R9 4.01797 0.00519 0.00000 -0.00021 -0.00051 4.01746 R10 2.08117 -0.00046 0.00000 -0.00076 -0.00076 2.08040 R11 2.07656 -0.00082 0.00000 0.00100 0.00100 2.07757 R12 2.65986 -0.03614 0.00000 -0.04186 -0.04276 2.61710 R13 2.07321 0.00051 0.00000 0.00323 0.00323 2.07645 R14 2.07788 -0.00104 0.00000 0.00097 0.00097 2.07885 R15 2.08192 -0.00206 0.00000 -0.00343 -0.00343 2.07849 R16 2.07226 0.00023 0.00000 0.00507 0.00507 2.07733 A1 1.60057 0.00652 0.00000 0.07635 0.07343 1.67400 A2 2.12985 -0.00232 0.00000 -0.02457 -0.02367 2.10618 A3 2.10338 0.00106 0.00000 0.01113 0.01084 2.11422 A4 1.82851 -0.00252 0.00000 -0.03317 -0.03038 1.79813 A5 1.57448 -0.00293 0.00000 -0.01835 -0.01902 1.55546 A6 2.00151 0.00085 0.00000 0.00464 0.00394 2.00545 A7 2.12268 -0.00189 0.00000 -0.00396 -0.00488 2.11780 A8 2.08210 0.00225 0.00000 0.00325 0.00345 2.08555 A9 2.05343 -0.00008 0.00000 0.00818 0.00812 2.06155 A10 2.16054 -0.00651 0.00000 -0.02748 -0.02737 2.13318 A11 2.02824 0.00335 0.00000 0.02339 0.02290 2.05113 A12 2.07090 0.00324 0.00000 0.01060 0.01037 2.08127 A13 1.74547 0.00652 0.00000 0.02069 0.01726 1.76273 A14 2.09984 0.00168 0.00000 0.01739 0.01765 2.11749 A15 2.08567 -0.00195 0.00000 -0.00330 -0.00315 2.08251 A16 1.52924 -0.00314 0.00000 0.01382 0.01341 1.54264 A17 1.81253 -0.00306 0.00000 -0.04051 -0.03798 1.77454 A18 2.01557 0.00009 0.00000 -0.01117 -0.01125 2.00432 A19 1.85852 -0.00509 0.00000 0.03276 0.02559 1.88411 A20 1.70594 0.00093 0.00000 -0.05243 -0.04925 1.65668 A21 1.46205 0.00399 0.00000 0.04398 0.04759 1.50964 A22 2.08752 0.00068 0.00000 0.00757 0.00854 2.09607 A23 2.13222 -0.00147 0.00000 -0.02238 -0.02341 2.10881 A24 2.00216 0.00103 0.00000 0.00497 0.00529 2.00745 A25 1.89881 0.00048 0.00000 0.03010 0.02244 1.92126 A26 1.51430 -0.00007 0.00000 0.02056 0.02294 1.53724 A27 1.68206 -0.00114 0.00000 -0.05666 -0.05358 1.62848 A28 2.07752 0.00184 0.00000 0.01414 0.01428 2.09180 A29 2.08531 -0.00115 0.00000 -0.00547 -0.00483 2.08047 A30 2.03213 -0.00032 0.00000 -0.00600 -0.00613 2.02600 D1 1.04690 0.00069 0.00000 -0.00150 -0.00383 1.04308 D2 -1.85080 -0.00066 0.00000 -0.03853 -0.03957 -1.89037 D3 2.94281 0.00147 0.00000 0.00377 0.00196 2.94477 D4 0.04510 0.00012 0.00000 -0.03325 -0.03378 0.01132 D5 -0.54573 0.00021 0.00000 -0.02572 -0.02656 -0.57229 D6 2.83975 -0.00114 0.00000 -0.06274 -0.06230 2.77745 D7 -1.33878 -0.00028 0.00000 0.15962 0.16052 -1.17826 D8 0.82663 -0.00097 0.00000 0.15637 0.15661 0.98325 D9 2.81947 0.00041 0.00000 0.16887 0.16801 2.98748 D10 2.78333 0.00050 0.00000 0.16686 0.16795 2.95128 D11 -1.33444 -0.00018 0.00000 0.16361 0.16404 -1.17040 D12 0.65840 0.00120 0.00000 0.17611 0.17544 0.83384 D13 0.76499 0.00081 0.00000 0.17176 0.17242 0.93741 D14 2.93041 0.00012 0.00000 0.16851 0.16851 3.09891 D15 -1.35994 0.00151 0.00000 0.18100 0.17991 -1.18004 D16 0.09285 -0.00064 0.00000 -0.03014 -0.03016 0.06269 D17 -2.81374 -0.00157 0.00000 -0.06409 -0.06294 -2.87668 D18 2.99439 0.00101 0.00000 0.00568 0.00451 2.99891 D19 0.08780 0.00007 0.00000 -0.02828 -0.02827 0.05954 D20 -1.00324 -0.00008 0.00000 -0.01472 -0.01209 -1.01533 D21 0.62189 0.00045 0.00000 0.01748 0.01838 0.64026 D22 -2.96289 0.00002 0.00000 0.02211 0.02395 -2.93894 D23 1.89799 0.00084 0.00000 0.02144 0.02269 1.92068 D24 -2.76007 0.00138 0.00000 0.05365 0.05315 -2.70692 D25 -0.06167 0.00095 0.00000 0.05828 0.05873 -0.00294 D26 0.42318 0.00280 0.00000 0.17541 0.17677 0.59995 D27 -1.66455 0.00081 0.00000 0.14911 0.14920 -1.51535 D28 2.58967 0.00113 0.00000 0.15271 0.15324 2.74291 D29 -1.67771 0.00130 0.00000 0.15409 0.15494 -1.52277 D30 2.51775 -0.00069 0.00000 0.12780 0.12737 2.64512 D31 0.48878 -0.00037 0.00000 0.13140 0.13141 0.62019 D32 2.58657 0.00222 0.00000 0.16505 0.16597 2.75254 D33 0.49884 0.00023 0.00000 0.13875 0.13840 0.63724 D34 -1.53013 0.00055 0.00000 0.14235 0.14244 -1.38769 D35 0.53968 -0.00327 0.00000 -0.19889 -0.19900 0.34068 D36 2.23144 -0.00231 0.00000 -0.15004 -0.15056 2.08088 D37 -1.36436 -0.00151 0.00000 -0.14509 -0.14398 -1.50833 D38 -1.36717 -0.00120 0.00000 -0.15987 -0.15926 -1.52643 D39 0.32460 -0.00024 0.00000 -0.11102 -0.11082 0.21378 D40 3.01198 0.00056 0.00000 -0.10607 -0.10424 2.90774 D41 2.16292 -0.00214 0.00000 -0.13119 -0.13265 2.03027 D42 -2.42850 -0.00119 0.00000 -0.08234 -0.08421 -2.51271 D43 0.25888 -0.00039 0.00000 -0.07739 -0.07762 0.18126 Item Value Threshold Converged? Maximum Force 0.036142 0.000450 NO RMS Force 0.005274 0.000300 NO Maximum Displacement 0.345993 0.001800 NO RMS Displacement 0.095265 0.001200 NO Predicted change in Energy=-5.472207D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191402 -0.643551 -0.419940 2 6 0 -0.791383 0.637895 -0.098068 3 6 0 0.547576 0.931855 0.194561 4 6 0 1.547013 -0.019084 0.107344 5 6 0 -0.557461 -1.540471 1.417268 6 6 0 0.825848 -1.490736 1.461530 7 1 0 1.328274 -0.939677 2.270025 8 1 0 -1.153489 -0.875400 2.057435 9 1 0 -2.257710 -0.902537 -0.466841 10 1 0 -1.551751 1.403902 0.123958 11 1 0 0.761999 1.895183 0.686132 12 1 0 1.539527 -0.786496 -0.681966 13 1 0 2.538824 0.202276 0.526857 14 1 0 -0.523886 -1.328051 -0.964781 15 1 0 1.406807 -2.297928 0.993200 16 1 0 -1.078304 -2.447327 1.075930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380478 0.000000 3 C 2.425605 1.401733 0.000000 4 C 2.857779 2.437603 1.382305 0.000000 5 C 2.140485 2.663876 2.971282 2.908492 0.000000 6 C 2.885646 3.094972 2.748017 2.125949 1.384911 7 H 3.697617 3.548174 2.901667 2.360620 2.155028 8 H 2.488489 2.658454 3.103239 3.439308 1.098809 9 H 1.098310 2.158481 3.416442 3.947923 2.616806 10 H 2.148892 1.101917 2.152902 3.409912 3.366094 11 H 3.388855 2.146797 1.102551 2.148409 3.752232 12 H 2.747192 2.793379 2.169100 1.100902 3.061473 13 H 3.940360 3.416222 2.146573 1.099400 3.662919 14 H 1.100441 2.165107 2.756679 2.674222 2.391737 15 H 3.388896 3.826481 3.436219 2.448985 2.147539 16 H 2.346066 3.313486 3.852164 3.704971 1.100081 6 7 8 9 10 6 C 0.000000 7 H 1.099892 0.000000 8 H 2.156737 2.491680 0.000000 9 H 3.684145 4.511219 2.755361 0.000000 10 H 3.977563 4.288648 3.015321 2.483361 0.000000 11 H 3.474157 3.296333 3.636715 4.274954 2.431221 12 H 2.366404 2.963502 3.842467 3.805096 3.873417 13 H 2.583445 2.410004 4.139713 5.021432 4.282410 14 H 2.781229 3.747706 3.120109 1.853416 3.115353 15 H 1.099274 1.865823 3.116295 4.184198 4.817902 16 H 2.165537 3.080664 1.854713 2.481434 3.995293 11 12 13 14 15 11 H 0.000000 12 H 3.109283 0.000000 13 H 2.459352 1.854054 0.000000 14 H 3.842948 2.151961 3.734578 0.000000 15 H 4.253498 2.260137 2.783874 2.915806 0.000000 16 H 4.732446 3.563930 4.517244 2.392626 2.490972 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 0.633222 -1.309432 0.570516 2 6 0 1.372613 -0.470871 -0.239321 3 6 0 1.089959 0.899631 -0.321108 4 6 0 0.112266 1.497940 0.451489 5 6 0 -1.246684 -0.934738 -0.381973 6 6 0 -1.601153 0.379097 -0.124746 7 1 0 -1.734774 1.083449 -0.958890 8 1 0 -0.904357 -1.226927 -1.384380 9 1 0 0.737607 -2.399933 0.491792 10 1 0 2.065951 -0.903157 -0.978666 11 1 0 1.533599 1.462188 -1.159161 12 1 0 -0.069289 1.182043 1.490351 13 1 0 -0.204118 2.524857 0.219057 14 1 0 0.204624 -0.952222 1.519028 15 1 0 -2.145804 0.616418 0.800152 16 1 0 -1.644780 -1.756478 0.231574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3362706 3.8637641 2.4581721 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 142.1218549654 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.966591 0.001359 0.000595 0.256319 Ang= 29.70 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) = 0.113631299709 A.U. after 14 cycles NFock= 13 Conv=0.46D-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 0.002251554 0.004115025 -0.000788359 2 6 0.001209278 -0.002462190 0.001268453 3 6 0.000697657 -0.002158993 0.000786460 4 6 -0.002791153 0.004540907 -0.003601338 5 6 0.005481600 -0.003657274 0.000216408 6 6 -0.008939188 -0.000996248 0.003439685 7 1 0.000497294 0.000929377 -0.001413765 8 1 0.000079278 -0.000126456 0.000217309 9 1 0.000110676 0.000564157 0.000388608 10 1 0.000070797 0.000302707 -0.000395561 11 1 0.000402629 0.000475960 -0.001019669 12 1 -0.000831869 -0.000306918 0.000843711 13 1 0.000123908 -0.000839153 -0.000129493 14 1 -0.000195513 -0.000491115 0.000261359 15 1 0.001100303 0.000044685 0.000983964 16 1 0.000732748 0.000065528 -0.001057773 ------------------------------------------------------------------- Cartesian Forces: Max 0.008939188 RMS 0.002174058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006604621 RMS 0.001153755 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06087 0.00107 0.00598 0.00939 0.01302 Eigenvalues --- 0.01856 0.01912 0.02264 0.02646 0.03349 Eigenvalues --- 0.03732 0.04042 0.04214 0.04653 0.05278 Eigenvalues --- 0.05649 0.06037 0.06341 0.06620 0.06908 Eigenvalues --- 0.07935 0.08195 0.09365 0.10389 0.11249 Eigenvalues --- 0.12141 0.13663 0.14457 0.37026 0.38241 Eigenvalues --- 0.38860 0.38950 0.39001 0.40480 0.40884 Eigenvalues --- 0.42110 0.42171 0.42420 0.44803 0.56215 Eigenvalues --- 0.64835 0.85357 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D24 D41 1 -0.61032 -0.49982 0.22984 0.18417 0.16928 D40 D6 A21 D21 D5 1 -0.16455 -0.15841 0.15374 0.15076 -0.14372 RFO step: Lambda0=1.382920522D-04 Lambda=-2.13053386D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07164500 RMS(Int)= 0.00269498 Iteration 2 RMS(Cart)= 0.00332872 RMS(Int)= 0.00082526 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00082526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60873 -0.00257 0.00000 0.00156 0.00189 2.61062 R2 4.04493 0.00110 0.00000 -0.05495 -0.05486 3.99007 R3 2.07551 -0.00026 0.00000 0.00098 0.00098 2.07648 R4 2.07953 0.00006 0.00000 0.00110 0.00110 2.08063 R5 2.64889 -0.00314 0.00000 -0.00596 -0.00531 2.64358 R6 2.08232 0.00008 0.00000 -0.00072 -0.00072 2.08160 R7 2.61218 -0.00410 0.00000 -0.00354 -0.00320 2.60898 R8 2.08352 0.00004 0.00000 -0.00123 -0.00123 2.08229 R9 4.01746 0.00264 0.00000 -0.00185 -0.00237 4.01509 R10 2.08040 -0.00039 0.00000 -0.00119 -0.00119 2.07922 R11 2.07757 -0.00011 0.00000 -0.00097 -0.00097 2.07660 R12 2.61710 -0.00660 0.00000 -0.00265 -0.00331 2.61379 R13 2.07645 0.00001 0.00000 0.00145 0.00145 2.07789 R14 2.07885 -0.00007 0.00000 0.00162 0.00162 2.08047 R15 2.07849 -0.00035 0.00000 -0.00085 -0.00085 2.07765 R16 2.07733 0.00013 0.00000 0.00101 0.00101 2.07833 A1 1.67400 0.00190 0.00000 0.03317 0.03205 1.70605 A2 2.10618 -0.00055 0.00000 -0.00752 -0.00711 2.09907 A3 2.11422 0.00023 0.00000 0.00645 0.00596 2.12018 A4 1.79813 -0.00091 0.00000 -0.01379 -0.01305 1.78508 A5 1.55546 -0.00074 0.00000 0.00273 0.00265 1.55811 A6 2.00545 0.00021 0.00000 -0.00711 -0.00721 1.99824 A7 2.11780 -0.00053 0.00000 -0.01078 -0.01141 2.10640 A8 2.08555 0.00050 0.00000 0.00814 0.00822 2.09377 A9 2.06155 0.00016 0.00000 0.00828 0.00834 2.06989 A10 2.13318 -0.00145 0.00000 -0.02091 -0.02144 2.11173 A11 2.05113 0.00093 0.00000 0.01826 0.01828 2.06941 A12 2.08127 0.00059 0.00000 0.00747 0.00761 2.08888 A13 1.76273 0.00141 0.00000 -0.00421 -0.00618 1.75655 A14 2.11749 0.00048 0.00000 -0.00292 -0.00299 2.11450 A15 2.08251 -0.00036 0.00000 0.00866 0.00896 2.09148 A16 1.54264 -0.00139 0.00000 -0.00907 -0.00893 1.53371 A17 1.77454 -0.00054 0.00000 -0.00373 -0.00241 1.77214 A18 2.00432 0.00008 0.00000 0.00099 0.00084 2.00516 A19 1.88411 -0.00126 0.00000 0.01847 0.01501 1.89912 A20 1.65668 0.00000 0.00000 -0.03208 -0.03051 1.62618 A21 1.50964 0.00093 0.00000 0.03958 0.04116 1.55080 A22 2.09607 0.00007 0.00000 0.00446 0.00463 2.10070 A23 2.10881 -0.00016 0.00000 -0.01411 -0.01447 2.09434 A24 2.00745 0.00027 0.00000 -0.00090 -0.00077 2.00668 A25 1.92126 -0.00008 0.00000 0.00129 -0.00297 1.91829 A26 1.53724 -0.00040 0.00000 0.00898 0.01069 1.54793 A27 1.62848 -0.00037 0.00000 -0.01999 -0.01819 1.61029 A28 2.09180 0.00108 0.00000 0.00413 0.00429 2.09609 A29 2.08047 -0.00014 0.00000 0.01128 0.01165 2.09213 A30 2.02600 -0.00062 0.00000 -0.01238 -0.01255 2.01345 D1 1.04308 0.00067 0.00000 0.02469 0.02402 1.06710 D2 -1.89037 -0.00007 0.00000 -0.00805 -0.00830 -1.89867 D3 2.94477 0.00066 0.00000 0.02771 0.02722 2.97199 D4 0.01132 -0.00009 0.00000 -0.00503 -0.00511 0.00621 D5 -0.57229 0.00035 0.00000 0.00043 0.00024 -0.57205 D6 2.77745 -0.00039 0.00000 -0.03231 -0.03209 2.74536 D7 -1.17826 0.00018 0.00000 0.09727 0.09796 -1.08030 D8 0.98325 -0.00015 0.00000 0.09374 0.09403 1.07727 D9 2.98748 0.00018 0.00000 0.09636 0.09606 3.08354 D10 2.95128 0.00036 0.00000 0.09763 0.09819 3.04947 D11 -1.17040 0.00003 0.00000 0.09409 0.09426 -1.07614 D12 0.83384 0.00036 0.00000 0.09671 0.09629 0.93012 D13 0.93741 0.00041 0.00000 0.10555 0.10615 1.04355 D14 3.09891 0.00009 0.00000 0.10202 0.10221 -3.08206 D15 -1.18004 0.00041 0.00000 0.10464 0.10424 -1.07580 D16 0.06269 -0.00042 0.00000 -0.03757 -0.03742 0.02527 D17 -2.87668 -0.00088 0.00000 -0.06600 -0.06547 -2.94215 D18 2.99891 0.00036 0.00000 -0.00524 -0.00550 2.99341 D19 0.05954 -0.00010 0.00000 -0.03367 -0.03355 0.02599 D20 -1.01533 0.00012 0.00000 -0.01368 -0.01248 -1.02781 D21 0.64026 -0.00054 0.00000 -0.02789 -0.02771 0.61256 D22 -2.93894 -0.00002 0.00000 -0.00989 -0.00906 -2.94800 D23 1.92068 0.00062 0.00000 0.01634 0.01701 1.93769 D24 -2.70692 -0.00004 0.00000 0.00213 0.00179 -2.70513 D25 -0.00294 0.00048 0.00000 0.02013 0.02043 0.01749 D26 0.59995 0.00120 0.00000 0.14316 0.14308 0.74304 D27 -1.51535 0.00021 0.00000 0.13482 0.13464 -1.38071 D28 2.74291 0.00085 0.00000 0.14660 0.14662 2.88953 D29 -1.52277 0.00089 0.00000 0.14843 0.14845 -1.37432 D30 2.64512 -0.00011 0.00000 0.14008 0.14000 2.78511 D31 0.62019 0.00053 0.00000 0.15187 0.15198 0.77217 D32 2.75254 0.00114 0.00000 0.14961 0.14962 2.90216 D33 0.63724 0.00014 0.00000 0.14126 0.14117 0.77841 D34 -1.38769 0.00079 0.00000 0.15305 0.15316 -1.23453 D35 0.34068 -0.00121 0.00000 -0.14393 -0.14388 0.19679 D36 2.08088 -0.00125 0.00000 -0.12999 -0.13046 1.95043 D37 -1.50833 -0.00062 0.00000 -0.12558 -0.12501 -1.63334 D38 -1.52643 -0.00036 0.00000 -0.11865 -0.11818 -1.64462 D39 0.21378 -0.00040 0.00000 -0.10471 -0.10476 0.10902 D40 2.90774 0.00023 0.00000 -0.10030 -0.09931 2.80843 D41 2.03027 -0.00093 0.00000 -0.08903 -0.08956 1.94071 D42 -2.51271 -0.00097 0.00000 -0.07509 -0.07613 -2.58884 D43 0.18126 -0.00034 0.00000 -0.07068 -0.07069 0.11057 Item Value Threshold Converged? Maximum Force 0.006605 0.000450 NO RMS Force 0.001154 0.000300 NO Maximum Displacement 0.219244 0.001800 NO RMS Displacement 0.071611 0.001200 NO Predicted change in Energy=-1.429563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.184140 -0.618307 -0.392242 2 6 0 -0.779949 0.659809 -0.058272 3 6 0 0.567774 0.940242 0.190698 4 6 0 1.530647 -0.043045 0.080639 5 6 0 -0.559084 -1.586076 1.377211 6 6 0 0.812737 -1.455470 1.496263 7 1 0 1.240019 -0.833457 2.295829 8 1 0 -1.231212 -0.991369 2.012531 9 1 0 -2.253340 -0.868857 -0.430413 10 1 0 -1.530995 1.430583 0.176702 11 1 0 0.829904 1.913198 0.636593 12 1 0 1.454499 -0.831292 -0.683215 13 1 0 2.547620 0.143604 0.452772 14 1 0 -0.536276 -1.292760 -0.973310 15 1 0 1.473732 -2.244681 1.109219 16 1 0 -0.991453 -2.522269 0.991638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381481 0.000000 3 C 2.416215 1.398922 0.000000 4 C 2.815069 2.419122 1.380612 0.000000 5 C 2.111454 2.674583 3.009967 2.903277 0.000000 6 C 2.873119 3.070445 2.739332 2.124696 1.383157 7 H 3.626095 3.442660 2.833637 2.369871 2.155705 8 H 2.433994 2.686681 3.207265 3.501342 1.099574 9 H 1.098826 2.155503 3.408416 3.906622 2.579227 10 H 2.154520 1.101534 2.155333 3.399185 3.389110 11 H 3.394613 2.155330 1.101898 2.151049 3.837020 12 H 2.663164 2.758023 2.165256 1.100275 2.978182 13 H 3.901358 3.405928 2.150140 1.098888 3.673960 14 H 1.101024 2.170069 2.749571 2.635293 2.368861 15 H 3.458867 3.857224 3.436302 2.430724 2.153583 16 H 2.361636 3.357479 3.880937 3.652049 1.100939 6 7 8 9 10 6 C 0.000000 7 H 1.099443 0.000000 8 H 2.158622 2.492423 0.000000 9 H 3.668381 4.431388 2.650987 0.000000 10 H 3.945075 4.158737 3.053849 2.485518 0.000000 11 H 3.476672 3.235023 3.818104 4.287742 2.453214 12 H 2.356179 2.986756 3.808637 3.716637 3.843008 13 H 2.579870 2.461977 4.242709 4.985409 4.285747 14 H 2.818706 3.748794 3.080425 1.850065 3.119069 15 H 1.099806 1.858553 3.115042 4.260801 4.837927 16 H 2.155878 3.087469 1.855630 2.519595 4.071887 11 12 13 14 15 11 H 0.000000 12 H 3.108736 0.000000 13 H 2.473014 1.853591 0.000000 14 H 3.838803 2.064048 3.688803 0.000000 15 H 4.233893 2.282730 2.699641 3.046837 0.000000 16 H 4.807990 3.412802 4.463439 2.362181 2.483550 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 0.405304 -1.379586 0.551892 2 6 0 1.271507 -0.678103 -0.264260 3 6 0 1.235220 0.719602 -0.309936 4 6 0 0.355886 1.434104 0.478955 5 6 0 -1.401805 -0.731503 -0.327075 6 6 0 -1.500106 0.640775 -0.184562 7 1 0 -1.434471 1.292858 -1.067317 8 1 0 -1.156038 -1.172646 -1.303833 9 1 0 0.327458 -2.472398 0.467499 10 1 0 1.883086 -1.214190 -1.007198 11 1 0 1.799851 1.235738 -1.103015 12 1 0 0.093155 1.092728 1.491397 13 1 0 0.211552 2.508893 0.301330 14 1 0 0.066350 -0.970993 1.516473 15 1 0 -2.038595 1.064969 0.675474 16 1 0 -1.948387 -1.396694 0.359100 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3926641 3.8628036 2.4689227 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 142.3142050691 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996505 0.001097 0.001597 0.083506 Ang= 9.58 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) = 0.112282786118 A.U. after 14 cycles NFock= 13 Conv=0.29D-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 -0.001332820 -0.000380897 0.000471388 2 6 0.001650100 0.001034305 -0.000528419 3 6 -0.001546301 0.000752316 0.000342357 4 6 0.001654929 -0.000618432 -0.000353770 5 6 0.000095463 -0.002571182 -0.000973297 6 6 -0.001274973 0.001590373 0.001566739 7 1 0.000045503 0.000375522 0.000020521 8 1 0.000555537 -0.000186067 0.000446713 9 1 -0.000138619 0.000366634 0.000382219 10 1 0.000021869 -0.000220650 -0.000019145 11 1 -0.000271466 -0.000052279 -0.000175996 12 1 0.000439280 -0.000198085 -0.000393555 13 1 0.000208646 -0.000305012 -0.000176894 14 1 -0.000312294 0.000277243 -0.000471876 15 1 0.000058111 0.000013721 0.000293375 16 1 0.000147036 0.000122491 -0.000430359 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571182 RMS 0.000778882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001749102 RMS 0.000412244 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 22 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06871 0.00060 0.00722 0.00943 0.01276 Eigenvalues --- 0.01834 0.01896 0.02506 0.02647 0.03311 Eigenvalues --- 0.03633 0.04074 0.04337 0.04674 0.05331 Eigenvalues --- 0.05646 0.06007 0.06350 0.06607 0.06921 Eigenvalues --- 0.07887 0.08221 0.09356 0.10553 0.11295 Eigenvalues --- 0.12215 0.13731 0.14519 0.37011 0.38241 Eigenvalues --- 0.38854 0.38950 0.39001 0.40463 0.40887 Eigenvalues --- 0.42111 0.42173 0.42421 0.44807 0.56068 Eigenvalues --- 0.64845 0.85368 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D24 D41 1 -0.59754 -0.51198 0.25793 0.18126 0.15870 A21 D40 D21 D6 D37 1 0.15346 -0.15148 0.15086 -0.14352 -0.13129 RFO step: Lambda0=3.055799159D-06 Lambda=-1.40096114D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08786808 RMS(Int)= 0.00399375 Iteration 2 RMS(Cart)= 0.00492384 RMS(Int)= 0.00146703 Iteration 3 RMS(Cart)= 0.00000455 RMS(Int)= 0.00146702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00146702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61062 0.00074 0.00000 0.00202 0.00303 2.61365 R2 3.99007 0.00060 0.00000 0.03761 0.03697 4.02704 R3 2.07648 0.00004 0.00000 0.00107 0.00107 2.07755 R4 2.08063 -0.00010 0.00000 -0.00321 -0.00321 2.07742 R5 2.64358 -0.00038 0.00000 -0.00556 -0.00463 2.63895 R6 2.08160 -0.00017 0.00000 0.00095 0.00095 2.08255 R7 2.60898 0.00175 0.00000 0.00612 0.00607 2.61505 R8 2.08229 -0.00018 0.00000 -0.00086 -0.00086 2.08143 R9 4.01509 0.00073 0.00000 -0.04436 -0.04435 3.97074 R10 2.07922 0.00038 0.00000 0.00169 0.00169 2.08090 R11 2.07660 0.00008 0.00000 0.00136 0.00136 2.07796 R12 2.61379 -0.00007 0.00000 0.00829 0.00738 2.62117 R13 2.07789 -0.00018 0.00000 -0.00112 -0.00112 2.07678 R14 2.08047 -0.00001 0.00000 -0.00364 -0.00364 2.07683 R15 2.07765 0.00025 0.00000 0.00064 0.00064 2.07828 R16 2.07833 -0.00008 0.00000 0.00168 0.00168 2.08001 A1 1.70605 -0.00010 0.00000 0.02723 0.02330 1.72935 A2 2.09907 0.00021 0.00000 -0.01278 -0.01240 2.08667 A3 2.12018 -0.00042 0.00000 0.01205 0.01199 2.13216 A4 1.78508 0.00008 0.00000 -0.02944 -0.02695 1.75814 A5 1.55811 0.00028 0.00000 0.01961 0.01973 1.57784 A6 1.99824 0.00010 0.00000 -0.00578 -0.00583 1.99241 A7 2.10640 0.00045 0.00000 0.01714 0.01663 2.12303 A8 2.09377 -0.00034 0.00000 -0.01642 -0.01634 2.07743 A9 2.06989 -0.00015 0.00000 -0.00542 -0.00557 2.06432 A10 2.11173 0.00056 0.00000 0.01476 0.01340 2.12514 A11 2.06941 -0.00057 0.00000 -0.01022 -0.00968 2.05973 A12 2.08888 -0.00001 0.00000 -0.00416 -0.00346 2.08542 A13 1.75655 -0.00081 0.00000 -0.01793 -0.01991 1.73664 A14 2.11450 0.00017 0.00000 0.02145 0.02108 2.13558 A15 2.09148 0.00021 0.00000 0.00228 0.00286 2.09433 A16 1.53371 0.00030 0.00000 0.04701 0.04687 1.58058 A17 1.77214 0.00041 0.00000 -0.01310 -0.01168 1.76046 A18 2.00516 -0.00032 0.00000 -0.02939 -0.02940 1.97576 A19 1.89912 0.00024 0.00000 0.03546 0.02842 1.92754 A20 1.62618 0.00000 0.00000 -0.05355 -0.05131 1.57486 A21 1.55080 0.00001 0.00000 0.02376 0.02696 1.57776 A22 2.10070 -0.00091 0.00000 -0.00788 -0.00658 2.09412 A23 2.09434 0.00059 0.00000 0.00256 0.00188 2.09622 A24 2.00668 0.00024 0.00000 0.00260 0.00260 2.00928 A25 1.91829 0.00062 0.00000 0.00831 0.00185 1.92014 A26 1.54793 0.00004 0.00000 0.04524 0.04843 1.59636 A27 1.61029 -0.00058 0.00000 -0.03271 -0.03095 1.57933 A28 2.09609 -0.00004 0.00000 0.00154 0.00092 2.09701 A29 2.09213 0.00000 0.00000 -0.00683 -0.00594 2.08619 A30 2.01345 -0.00001 0.00000 -0.00349 -0.00340 2.01005 D1 1.06710 -0.00035 0.00000 -0.05742 -0.05940 1.00770 D2 -1.89867 -0.00009 0.00000 -0.02568 -0.02666 -1.92533 D3 2.97199 -0.00025 0.00000 -0.07933 -0.08092 2.89107 D4 0.00621 0.00001 0.00000 -0.04759 -0.04817 -0.04196 D5 -0.57205 -0.00054 0.00000 -0.09980 -0.10024 -0.67229 D6 2.74536 -0.00028 0.00000 -0.06806 -0.06749 2.67786 D7 -1.08030 0.00112 0.00000 0.18529 0.18508 -0.89522 D8 1.07727 0.00019 0.00000 0.16317 0.16265 1.23992 D9 3.08354 0.00043 0.00000 0.16681 0.16571 -3.03394 D10 3.04947 0.00090 0.00000 0.19843 0.19872 -3.03499 D11 -1.07614 -0.00002 0.00000 0.17631 0.17629 -0.89985 D12 0.93012 0.00022 0.00000 0.17994 0.17935 1.10947 D13 1.04355 0.00073 0.00000 0.20235 0.20276 1.24631 D14 -3.08206 -0.00020 0.00000 0.18022 0.18033 -2.90174 D15 -1.07580 0.00004 0.00000 0.18386 0.18338 -0.89241 D16 0.02527 0.00000 0.00000 0.00081 0.00109 0.02636 D17 -2.94215 0.00015 0.00000 -0.00126 -0.00023 -2.94237 D18 2.99341 -0.00028 0.00000 -0.03164 -0.03251 2.96090 D19 0.02599 -0.00013 0.00000 -0.03370 -0.03382 -0.00783 D20 -1.02781 0.00033 0.00000 -0.03064 -0.02891 -1.05672 D21 0.61256 0.00022 0.00000 0.01919 0.01960 0.63216 D22 -2.94800 0.00029 0.00000 -0.00338 -0.00243 -2.95044 D23 1.93769 0.00012 0.00000 -0.02912 -0.02815 1.90954 D24 -2.70513 0.00002 0.00000 0.02071 0.02036 -2.68478 D25 0.01749 0.00009 0.00000 -0.00186 -0.00168 0.01582 D26 0.74304 0.00014 0.00000 0.14659 0.14565 0.88868 D27 -1.38071 0.00005 0.00000 0.12468 0.12335 -1.25736 D28 2.88953 0.00005 0.00000 0.12646 0.12583 3.01536 D29 -1.37432 -0.00004 0.00000 0.11670 0.11661 -1.25772 D30 2.78511 -0.00012 0.00000 0.09478 0.09431 2.87943 D31 0.77217 -0.00012 0.00000 0.09657 0.09679 0.86896 D32 2.90216 0.00021 0.00000 0.13767 0.13764 3.03980 D33 0.77841 0.00012 0.00000 0.11576 0.11535 0.89375 D34 -1.23453 0.00012 0.00000 0.11754 0.11783 -1.11671 D35 0.19679 -0.00085 0.00000 -0.18701 -0.18861 0.00818 D36 1.95043 -0.00042 0.00000 -0.12428 -0.12593 1.82449 D37 -1.63334 -0.00054 0.00000 -0.14768 -0.14780 -1.78115 D38 -1.64462 -0.00055 0.00000 -0.13992 -0.13985 -1.78447 D39 0.10902 -0.00012 0.00000 -0.07719 -0.07718 0.03184 D40 2.80843 -0.00024 0.00000 -0.10059 -0.09905 2.70938 D41 1.94071 -0.00042 0.00000 -0.13356 -0.13513 1.80558 D42 -2.58884 0.00001 0.00000 -0.07083 -0.07246 -2.66130 D43 0.11057 -0.00011 0.00000 -0.09423 -0.09433 0.01624 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.272305 0.001800 NO RMS Displacement 0.087494 0.001200 NO Predicted change in Energy=-1.108811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231700 -0.584221 -0.380415 2 6 0 -0.764738 0.678246 -0.062540 3 6 0 0.590395 0.920485 0.172118 4 6 0 1.538237 -0.082444 0.068649 5 6 0 -0.535890 -1.641823 1.333808 6 6 0 0.813944 -1.397267 1.538950 7 1 0 1.136661 -0.720364 2.343419 8 1 0 -1.286642 -1.135467 1.956497 9 1 0 -2.309684 -0.793245 -0.326360 10 1 0 -1.489217 1.465530 0.201656 11 1 0 0.874816 1.892696 0.604654 12 1 0 1.474021 -0.878094 -0.689893 13 1 0 2.562252 0.089462 0.430556 14 1 0 -0.673569 -1.266362 -1.037444 15 1 0 1.554173 -2.154859 1.239549 16 1 0 -0.862575 -2.592422 0.889440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383084 0.000000 3 C 2.426822 1.396471 0.000000 4 C 2.850613 2.428900 1.383827 0.000000 5 C 2.131017 2.717513 3.030423 2.886918 0.000000 6 C 2.920560 3.060190 2.700033 2.101225 1.387062 7 H 3.612056 3.370470 2.775850 2.396411 2.160053 8 H 2.401676 2.763774 3.306692 3.557072 1.098983 9 H 1.099391 2.149824 3.405262 3.932908 2.573439 10 H 2.146299 1.102037 2.150054 3.402850 3.441837 11 H 3.397483 2.146666 1.101443 2.151419 3.874865 12 H 2.739172 2.797822 2.181455 1.101167 2.952692 13 H 3.937715 3.414480 2.155368 1.099607 3.662198 14 H 1.099324 2.177211 2.800526 2.741749 2.404737 15 H 3.585007 3.885778 3.394999 2.380371 2.154171 16 H 2.404507 3.407801 3.868616 3.568976 1.099011 6 7 8 9 10 6 C 0.000000 7 H 1.099779 0.000000 8 H 2.157624 2.488858 0.000000 9 H 3.687991 4.360083 2.524909 0.000000 10 H 3.910053 4.032433 3.144152 2.460494 0.000000 11 H 3.420595 3.149595 3.958428 4.268736 2.435884 12 H 2.381803 3.056088 3.832868 3.802076 3.881779 13 H 2.548624 2.519360 4.317746 5.008778 4.284899 14 H 2.977858 3.873665 3.058868 1.845631 3.108679 15 H 1.100693 1.857585 3.102160 4.385824 4.842175 16 H 2.158929 3.100903 1.855036 2.609470 4.163256 11 12 13 14 15 11 H 0.000000 12 H 3.116436 0.000000 13 H 2.475763 1.837340 0.000000 14 H 3.882477 2.209906 3.803133 0.000000 15 H 4.152989 2.315016 2.589917 3.307107 0.000000 16 H 4.818289 3.300438 4.374073 2.346708 2.480868 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 0.601124 -1.357879 0.506849 2 6 0 1.355400 -0.503493 -0.276741 3 6 0 1.127433 0.874206 -0.287042 4 6 0 0.156970 1.457920 0.508230 5 6 0 -1.333921 -0.893334 -0.255408 6 6 0 -1.542987 0.477828 -0.243243 7 1 0 -1.494882 1.052258 -1.179849 8 1 0 -1.090055 -1.403390 -1.197818 9 1 0 0.639956 -2.440716 0.320795 10 1 0 2.014660 -0.929375 -1.050360 11 1 0 1.624116 1.474951 -1.065237 12 1 0 -0.069571 1.095760 1.523163 13 1 0 -0.123453 2.509452 0.350819 14 1 0 0.275086 -1.087104 1.521193 15 1 0 -2.162649 0.925117 0.548892 16 1 0 -1.797320 -1.528436 0.512532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3451001 3.8668412 2.4434552 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 142.0522594280 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998148 -0.003032 -0.001790 -0.060727 Ang= -6.97 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) = 0.112054473028 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 0.000402271 -0.002442411 0.002290525 2 6 0.002571043 -0.000883398 0.002654838 3 6 -0.002210742 -0.000076602 -0.002960701 4 6 0.000551188 -0.002762888 0.001842769 5 6 0.000580352 0.002704095 -0.002378852 6 6 -0.001073208 0.000548746 -0.003261747 7 1 -0.000523341 0.000130933 -0.000105843 8 1 0.000039103 0.000006988 0.000763430 9 1 -0.000410115 0.000379489 -0.000743468 10 1 0.000125932 0.000587003 -0.000069340 11 1 0.000493480 0.000340536 0.000211906 12 1 -0.003168275 0.000556661 0.000106629 13 1 0.000035940 0.001341081 0.000497264 14 1 0.002326684 0.000137964 0.001379602 15 1 0.000008648 -0.000333598 0.000554041 16 1 0.000251041 -0.000234601 -0.000781052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261747 RMS 0.001440588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004105722 RMS 0.000942895 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06884 0.00180 0.00842 0.00942 0.01148 Eigenvalues --- 0.01779 0.01875 0.02623 0.02798 0.03484 Eigenvalues --- 0.03818 0.04266 0.04349 0.04765 0.05417 Eigenvalues --- 0.05645 0.06044 0.06476 0.06652 0.06985 Eigenvalues --- 0.07975 0.08297 0.09760 0.10735 0.11259 Eigenvalues --- 0.12237 0.13845 0.14737 0.37198 0.38243 Eigenvalues --- 0.38860 0.38953 0.39006 0.40530 0.40903 Eigenvalues --- 0.42119 0.42174 0.42423 0.44907 0.56701 Eigenvalues --- 0.65206 0.85609 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D24 D6 1 -0.58584 -0.50940 0.26175 0.18187 -0.15818 A21 D40 D5 D21 D41 1 0.15733 -0.15661 -0.15308 0.15296 0.14471 RFO step: Lambda0=1.616103657D-04 Lambda=-8.79551771D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02156779 RMS(Int)= 0.00036801 Iteration 2 RMS(Cart)= 0.00035185 RMS(Int)= 0.00008420 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61365 -0.00007 0.00000 -0.00165 -0.00165 2.61200 R2 4.02704 -0.00411 0.00000 -0.02415 -0.02411 4.00293 R3 2.07755 0.00029 0.00000 -0.00110 -0.00110 2.07645 R4 2.07742 0.00027 0.00000 0.00252 0.00252 2.07994 R5 2.63895 -0.00356 0.00000 0.00111 0.00112 2.64007 R6 2.08255 0.00032 0.00000 -0.00020 -0.00020 2.08235 R7 2.61505 -0.00124 0.00000 -0.00235 -0.00234 2.61272 R8 2.08143 0.00051 0.00000 0.00099 0.00099 2.08241 R9 3.97074 -0.00228 0.00000 0.04389 0.04383 4.01457 R10 2.08090 -0.00029 0.00000 -0.00050 -0.00050 2.08040 R11 2.07796 0.00041 0.00000 -0.00115 -0.00115 2.07680 R12 2.62117 -0.00271 0.00000 -0.00794 -0.00795 2.61321 R13 2.07678 0.00041 0.00000 0.00112 0.00112 2.07790 R14 2.07683 0.00044 0.00000 0.00228 0.00228 2.07911 R15 2.07828 -0.00015 0.00000 -0.00023 -0.00023 2.07805 R16 2.08001 0.00008 0.00000 -0.00124 -0.00124 2.07877 A1 1.72935 0.00146 0.00000 0.00382 0.00359 1.73294 A2 2.08667 -0.00028 0.00000 0.00723 0.00717 2.09384 A3 2.13216 -0.00059 0.00000 -0.01847 -0.01850 2.11367 A4 1.75814 -0.00002 0.00000 0.01402 0.01393 1.77207 A5 1.57784 -0.00146 0.00000 -0.01899 -0.01896 1.55888 A6 1.99241 0.00085 0.00000 0.01123 0.01131 2.00371 A7 2.12303 -0.00061 0.00000 -0.00668 -0.00680 2.11622 A8 2.07743 0.00075 0.00000 0.00998 0.00986 2.08729 A9 2.06432 0.00001 0.00000 0.00163 0.00154 2.06586 A10 2.12514 -0.00126 0.00000 -0.00708 -0.00709 2.11805 A11 2.05973 0.00099 0.00000 0.00519 0.00518 2.06490 A12 2.08542 0.00024 0.00000 0.00141 0.00144 2.08686 A13 1.73664 0.00158 0.00000 -0.00396 -0.00401 1.73263 A14 2.13558 -0.00100 0.00000 -0.01782 -0.01811 2.11747 A15 2.09433 -0.00085 0.00000 -0.00093 -0.00093 2.09340 A16 1.58058 -0.00128 0.00000 -0.02962 -0.02997 1.55061 A17 1.76046 0.00016 0.00000 0.01754 0.01756 1.77802 A18 1.97576 0.00164 0.00000 0.02548 0.02564 2.00140 A19 1.92754 -0.00062 0.00000 -0.00691 -0.00691 1.92062 A20 1.57486 0.00063 0.00000 0.01912 0.01910 1.59396 A21 1.57776 0.00003 0.00000 -0.01118 -0.01121 1.56654 A22 2.09412 0.00034 0.00000 -0.00007 -0.00006 2.09406 A23 2.09622 -0.00055 0.00000 -0.00216 -0.00224 2.09398 A24 2.00928 0.00024 0.00000 0.00221 0.00227 2.01155 A25 1.92014 -0.00031 0.00000 -0.00117 -0.00126 1.91888 A26 1.59636 0.00016 0.00000 -0.01603 -0.01600 1.58036 A27 1.57933 0.00042 0.00000 -0.00398 -0.00395 1.57538 A28 2.09701 0.00024 0.00000 -0.00305 -0.00316 2.09385 A29 2.08619 -0.00045 0.00000 0.00913 0.00911 2.09531 A30 2.01005 0.00012 0.00000 0.00340 0.00329 2.01334 D1 1.00770 0.00042 0.00000 0.03484 0.03497 1.04267 D2 -1.92533 -0.00038 0.00000 0.00703 0.00713 -1.91820 D3 2.89107 0.00124 0.00000 0.05670 0.05676 2.94782 D4 -0.04196 0.00044 0.00000 0.02889 0.02891 -0.01305 D5 -0.67229 0.00136 0.00000 0.05945 0.05947 -0.61282 D6 2.67786 0.00056 0.00000 0.03164 0.03163 2.70949 D7 -0.89522 -0.00046 0.00000 -0.01517 -0.01512 -0.91034 D8 1.23992 0.00004 0.00000 -0.00843 -0.00841 1.23152 D9 -3.03394 0.00028 0.00000 -0.00612 -0.00616 -3.04010 D10 -3.03499 -0.00063 0.00000 -0.02848 -0.02847 -3.06346 D11 -0.89985 -0.00013 0.00000 -0.02173 -0.02176 -0.92160 D12 1.10947 0.00011 0.00000 -0.01942 -0.01951 1.08997 D13 1.24631 -0.00119 0.00000 -0.03726 -0.03719 1.20912 D14 -2.90174 -0.00069 0.00000 -0.03052 -0.03047 -2.93221 D15 -0.89241 -0.00044 0.00000 -0.02821 -0.02822 -0.92063 D16 0.02636 -0.00041 0.00000 -0.02416 -0.02398 0.00238 D17 -2.94237 -0.00032 0.00000 -0.02116 -0.02102 -2.96339 D18 2.96090 0.00047 0.00000 0.00443 0.00451 2.96540 D19 -0.00783 0.00056 0.00000 0.00742 0.00747 -0.00036 D20 -1.05672 0.00065 0.00000 0.01629 0.01627 -1.04045 D21 0.63216 -0.00010 0.00000 -0.02645 -0.02632 0.60583 D22 -2.95044 -0.00028 0.00000 -0.00200 -0.00201 -2.95245 D23 1.90954 0.00062 0.00000 0.01360 0.01361 1.92315 D24 -2.68478 -0.00013 0.00000 -0.02914 -0.02898 -2.71376 D25 0.01582 -0.00031 0.00000 -0.00469 -0.00467 0.01115 D26 0.88868 0.00039 0.00000 0.00583 0.00589 0.89457 D27 -1.25736 0.00014 0.00000 0.01671 0.01676 -1.24060 D28 3.01536 0.00000 0.00000 0.01378 0.01381 3.02917 D29 -1.25772 0.00148 0.00000 0.03060 0.03049 -1.22722 D30 2.87943 0.00123 0.00000 0.04149 0.04136 2.92079 D31 0.86896 0.00109 0.00000 0.03856 0.03841 0.90738 D32 3.03980 0.00006 0.00000 0.00921 0.00929 3.04908 D33 0.89375 -0.00019 0.00000 0.02010 0.02016 0.91391 D34 -1.11671 -0.00033 0.00000 0.01717 0.01721 -1.09950 D35 0.00818 0.00030 0.00000 0.00060 0.00051 0.00870 D36 1.82449 0.00041 0.00000 -0.02213 -0.02218 1.80231 D37 -1.78115 0.00021 0.00000 0.00179 0.00177 -1.77937 D38 -1.78447 -0.00026 0.00000 -0.01886 -0.01890 -1.80337 D39 0.03184 -0.00015 0.00000 -0.04158 -0.04160 -0.00976 D40 2.70938 -0.00035 0.00000 -0.01766 -0.01764 2.69174 D41 1.80558 -0.00037 0.00000 -0.01938 -0.01941 1.78617 D42 -2.66130 -0.00026 0.00000 -0.04210 -0.04210 -2.70341 D43 0.01624 -0.00046 0.00000 -0.01818 -0.01815 -0.00190 Item Value Threshold Converged? Maximum Force 0.004106 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.101333 0.001800 NO RMS Displacement 0.021606 0.001200 NO Predicted change in Energy=-3.735332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.217295 -0.586545 -0.370753 2 6 0 -0.763550 0.677308 -0.043193 3 6 0 0.594513 0.927490 0.168619 4 6 0 1.537262 -0.077579 0.056305 5 6 0 -0.544768 -1.644516 1.336711 6 6 0 0.801438 -1.404800 1.542984 7 1 0 1.120983 -0.711850 2.334791 8 1 0 -1.294502 -1.149240 1.970489 9 1 0 -2.294143 -0.804513 -0.354185 10 1 0 -1.488300 1.464067 0.221374 11 1 0 0.886584 1.902202 0.591656 12 1 0 1.428677 -0.883806 -0.685442 13 1 0 2.567335 0.095860 0.397866 14 1 0 -0.619946 -1.258221 -1.005948 15 1 0 1.546760 -2.157735 1.246905 16 1 0 -0.870566 -2.588269 0.874468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382211 0.000000 3 C 2.421957 1.397065 0.000000 4 C 2.833551 2.423528 1.382589 0.000000 5 C 2.118261 2.709773 3.045918 2.903374 0.000000 6 C 2.899520 3.049643 2.715009 2.124421 1.382854 7 H 3.578158 3.337070 2.767112 2.401476 2.154241 8 H 2.409149 2.770037 3.335854 3.582100 1.099578 9 H 1.098811 2.152958 3.408445 3.921301 2.573917 10 H 2.151527 1.101930 2.151467 3.399698 3.434752 11 H 3.398000 2.150893 1.101966 2.151631 3.896548 12 H 2.681149 2.766843 2.169342 1.100900 2.926136 13 H 3.921719 3.409899 2.153182 1.098998 3.687211 14 H 1.100658 2.166516 2.762580 2.678776 2.375486 15 H 3.567275 3.878060 3.404128 2.396803 2.155446 16 H 2.382791 3.393752 3.873660 3.573596 1.100220 6 7 8 9 10 6 C 0.000000 7 H 1.099657 0.000000 8 H 2.154307 2.481651 0.000000 9 H 3.679976 4.347673 2.553865 0.000000 10 H 3.901276 4.001188 3.150608 2.475299 0.000000 11 H 3.442170 3.150672 3.996199 4.282283 2.443184 12 H 2.372919 3.040732 3.813151 3.738370 3.852736 13 H 2.584892 2.548728 4.351690 5.001022 4.283844 14 H 2.922135 3.806559 3.053863 1.852993 3.109857 15 H 1.100035 1.858861 3.100549 4.375755 4.835365 16 H 2.154788 3.101573 1.857899 2.591900 4.150850 11 12 13 14 15 11 H 0.000000 12 H 3.112344 0.000000 13 H 2.474945 1.851984 0.000000 14 H 3.848408 2.107075 3.736708 0.000000 15 H 4.165125 2.317499 2.615555 3.252551 0.000000 16 H 4.830309 3.259605 4.387580 2.316852 2.483451 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 0.371275 -1.417898 0.513538 2 6 0 1.248976 -0.709648 -0.285542 3 6 0 1.260694 0.687366 -0.288132 4 6 0 0.397667 1.415527 0.509688 5 6 0 -1.460454 -0.680763 -0.253552 6 6 0 -1.453992 0.702068 -0.248929 7 1 0 -1.294433 1.253774 -1.186697 8 1 0 -1.315235 -1.227771 -1.196296 9 1 0 0.249768 -2.500491 0.369965 10 1 0 1.832218 -1.239503 -1.055822 11 1 0 1.853313 1.203585 -1.060563 12 1 0 0.101280 1.057462 1.507649 13 1 0 0.299000 2.500284 0.363527 14 1 0 0.086660 -1.049560 1.510919 15 1 0 -1.993469 1.252860 0.535718 16 1 0 -2.004089 -1.230560 0.529179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3689292 3.8556619 2.4505200 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 142.1535414807 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996849 0.002343 0.000036 0.079291 Ang= 9.10 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) = 0.111672100584 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 0.000280595 0.000782312 -0.000047798 2 6 -0.000410507 -0.000447997 0.000112320 3 6 0.001202254 -0.000607160 -0.000148934 4 6 -0.000916761 0.000693618 -0.000279045 5 6 0.000347131 -0.000472517 -0.000189015 6 6 -0.000230395 0.000472102 -0.000100428 7 1 0.000075582 -0.000167130 0.000070884 8 1 -0.000075705 0.000288477 -0.000316902 9 1 -0.000048605 -0.000044557 -0.000056454 10 1 0.000017623 -0.000002820 0.000059352 11 1 0.000044163 -0.000032240 0.000047549 12 1 -0.000287754 0.000057642 0.000294247 13 1 -0.000168560 -0.000126170 0.000180855 14 1 0.000126774 -0.000313508 0.000342605 15 1 0.000026289 0.000158762 -0.000164243 16 1 0.000017875 -0.000238813 0.000195007 ------------------------------------------------------------------- Cartesian Forces: Max 0.001202254 RMS 0.000349120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001281428 RMS 0.000200487 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07096 0.00030 0.00896 0.00980 0.01140 Eigenvalues --- 0.01780 0.01833 0.02611 0.02830 0.03491 Eigenvalues --- 0.03978 0.04282 0.04419 0.04769 0.05394 Eigenvalues --- 0.05618 0.06022 0.06481 0.06672 0.06991 Eigenvalues --- 0.08001 0.08329 0.09679 0.10719 0.11302 Eigenvalues --- 0.12241 0.13855 0.14773 0.37342 0.38243 Eigenvalues --- 0.38866 0.38953 0.39005 0.40534 0.40902 Eigenvalues --- 0.42123 0.42175 0.42425 0.44994 0.56927 Eigenvalues --- 0.65186 0.85652 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D24 D40 1 -0.58276 -0.50405 0.24870 0.17838 -0.17782 D6 D5 D21 A21 D37 1 -0.16596 -0.16512 0.15013 0.14890 -0.14264 RFO step: Lambda0=4.249731282D-09 Lambda=-2.77887618D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373732 RMS(Int)= 0.00000924 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61200 -0.00039 0.00000 -0.00082 -0.00082 2.61118 R2 4.00293 -0.00019 0.00000 0.00111 0.00111 4.00405 R3 2.07645 0.00006 0.00000 0.00003 0.00003 2.07648 R4 2.07994 0.00006 0.00000 -0.00001 -0.00001 2.07994 R5 2.64007 0.00014 0.00000 0.00089 0.00089 2.64096 R6 2.08235 0.00000 0.00000 -0.00001 -0.00001 2.08234 R7 2.61272 -0.00128 0.00000 -0.00085 -0.00085 2.61186 R8 2.08241 0.00000 0.00000 -0.00022 -0.00022 2.08220 R9 4.01457 -0.00036 0.00000 -0.00627 -0.00627 4.00830 R10 2.08040 -0.00021 0.00000 -0.00025 -0.00025 2.08015 R11 2.07680 -0.00012 0.00000 -0.00005 -0.00005 2.07676 R12 2.61321 -0.00033 0.00000 -0.00111 -0.00111 2.61211 R13 2.07790 0.00000 0.00000 -0.00004 -0.00004 2.07787 R14 2.07911 0.00012 0.00000 -0.00005 -0.00005 2.07906 R15 2.07805 -0.00003 0.00000 -0.00012 -0.00012 2.07793 R16 2.07877 -0.00005 0.00000 0.00065 0.00065 2.07941 A1 1.73294 0.00022 0.00000 0.00161 0.00161 1.73455 A2 2.09384 -0.00001 0.00000 0.00024 0.00023 2.09408 A3 2.11367 0.00008 0.00000 0.00160 0.00160 2.11526 A4 1.77207 -0.00008 0.00000 -0.00036 -0.00036 1.77171 A5 1.55888 -0.00034 0.00000 -0.00664 -0.00664 1.55224 A6 2.00371 0.00000 0.00000 0.00024 0.00023 2.00395 A7 2.11622 -0.00017 0.00000 -0.00064 -0.00064 2.11558 A8 2.08729 0.00010 0.00000 0.00049 0.00049 2.08778 A9 2.06586 0.00009 0.00000 -0.00015 -0.00015 2.06571 A10 2.11805 -0.00020 0.00000 -0.00301 -0.00301 2.11504 A11 2.06490 0.00015 0.00000 0.00107 0.00107 2.06597 A12 2.08686 0.00004 0.00000 0.00146 0.00146 2.08832 A13 1.73263 0.00034 0.00000 0.00041 0.00041 1.73304 A14 2.11747 0.00005 0.00000 -0.00077 -0.00077 2.11670 A15 2.09340 -0.00010 0.00000 0.00034 0.00034 2.09373 A16 1.55061 -0.00025 0.00000 -0.00235 -0.00235 1.54826 A17 1.77802 -0.00029 0.00000 -0.00025 -0.00024 1.77778 A18 2.00140 0.00013 0.00000 0.00125 0.00125 2.00265 A19 1.92062 -0.00025 0.00000 -0.00265 -0.00266 1.91797 A20 1.59396 -0.00008 0.00000 -0.00470 -0.00470 1.58926 A21 1.56654 0.00022 0.00000 0.00369 0.00369 1.57023 A22 2.09406 0.00009 0.00000 -0.00063 -0.00065 2.09341 A23 2.09398 -0.00003 0.00000 0.00052 0.00052 2.09450 A24 2.01155 -0.00001 0.00000 0.00189 0.00189 2.01344 A25 1.91888 -0.00003 0.00000 0.00130 0.00129 1.92017 A26 1.58036 -0.00004 0.00000 0.00435 0.00434 1.58470 A27 1.57538 0.00001 0.00000 -0.00288 -0.00288 1.57250 A28 2.09385 0.00019 0.00000 0.00263 0.00262 2.09647 A29 2.09531 -0.00013 0.00000 -0.00187 -0.00187 2.09343 A30 2.01334 -0.00005 0.00000 -0.00210 -0.00209 2.01124 D1 1.04267 0.00006 0.00000 0.00045 0.00045 1.04312 D2 -1.91820 -0.00002 0.00000 0.00247 0.00247 -1.91573 D3 2.94782 0.00010 0.00000 0.00117 0.00117 2.94900 D4 -0.01305 0.00002 0.00000 0.00319 0.00319 -0.00986 D5 -0.61282 0.00031 0.00000 0.00700 0.00700 -0.60582 D6 2.70949 0.00023 0.00000 0.00902 0.00902 2.71851 D7 -0.91034 0.00002 0.00000 0.00481 0.00480 -0.90554 D8 1.23152 0.00002 0.00000 0.00131 0.00132 1.23283 D9 -3.04010 0.00001 0.00000 0.00326 0.00326 -3.03684 D10 -3.06346 -0.00003 0.00000 0.00411 0.00410 -3.05936 D11 -0.92160 -0.00003 0.00000 0.00061 0.00062 -0.92098 D12 1.08997 -0.00003 0.00000 0.00256 0.00256 1.09253 D13 1.20912 0.00006 0.00000 0.00535 0.00534 1.21446 D14 -2.93221 0.00006 0.00000 0.00185 0.00186 -2.93035 D15 -0.92063 0.00006 0.00000 0.00380 0.00380 -0.91684 D16 0.00238 -0.00002 0.00000 -0.00118 -0.00118 0.00119 D17 -2.96339 -0.00001 0.00000 0.00171 0.00172 -2.96167 D18 2.96540 0.00006 0.00000 -0.00311 -0.00311 2.96229 D19 -0.00036 0.00007 0.00000 -0.00021 -0.00021 -0.00057 D20 -1.04045 -0.00005 0.00000 -0.00176 -0.00175 -1.04220 D21 0.60583 -0.00012 0.00000 -0.00446 -0.00445 0.60138 D22 -2.95245 0.00011 0.00000 -0.00186 -0.00186 -2.95431 D23 1.92315 -0.00004 0.00000 -0.00474 -0.00473 1.91841 D24 -2.71376 -0.00012 0.00000 -0.00744 -0.00744 -2.72119 D25 0.01115 0.00011 0.00000 -0.00484 -0.00484 0.00631 D26 0.89457 0.00025 0.00000 0.00858 0.00858 0.90316 D27 -1.24060 0.00007 0.00000 0.00351 0.00351 -1.23709 D28 3.02917 0.00011 0.00000 0.00560 0.00560 3.03478 D29 -1.22722 0.00023 0.00000 0.00975 0.00975 -1.21747 D30 2.92079 0.00004 0.00000 0.00468 0.00468 2.92546 D31 0.90738 0.00008 0.00000 0.00677 0.00677 0.91415 D32 3.04908 0.00017 0.00000 0.00901 0.00901 3.05809 D33 0.91391 -0.00002 0.00000 0.00394 0.00393 0.91784 D34 -1.09950 0.00003 0.00000 0.00603 0.00603 -1.09347 D35 0.00870 -0.00002 0.00000 -0.00733 -0.00733 0.00137 D36 1.80231 0.00002 0.00000 0.00034 0.00034 1.80265 D37 -1.77937 0.00006 0.00000 -0.00364 -0.00364 -1.78301 D38 -1.80337 0.00021 0.00000 0.00075 0.00075 -1.80261 D39 -0.00976 0.00024 0.00000 0.00842 0.00843 -0.00133 D40 2.69174 0.00028 0.00000 0.00444 0.00444 2.69619 D41 1.78617 0.00008 0.00000 -0.00421 -0.00421 1.78196 D42 -2.70341 0.00011 0.00000 0.00346 0.00346 -2.69995 D43 -0.00190 0.00015 0.00000 -0.00052 -0.00052 -0.00243 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.016191 0.001800 NO RMS Displacement 0.003738 0.001200 NO Predicted change in Energy=-1.391273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216028 -0.584932 -0.370853 2 6 0 -0.762979 0.678559 -0.042770 3 6 0 0.595686 0.928576 0.168489 4 6 0 1.534826 -0.079153 0.055332 5 6 0 -0.544064 -1.646641 1.335243 6 6 0 0.800211 -1.400732 1.542894 7 1 0 1.118502 -0.709137 2.336298 8 1 0 -1.296463 -1.150785 1.965364 9 1 0 -2.292793 -0.803450 -0.355078 10 1 0 -1.487525 1.464561 0.224576 11 1 0 0.889058 1.901903 0.593515 12 1 0 1.420109 -0.886932 -0.683600 13 1 0 2.566293 0.091289 0.394104 14 1 0 -0.616913 -1.259531 -1.001263 15 1 0 1.548054 -2.151936 1.247504 16 1 0 -0.865490 -2.591805 0.872890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381775 0.000000 3 C 2.421550 1.397537 0.000000 4 C 2.829248 2.421499 1.382139 0.000000 5 C 2.118850 2.711715 3.048293 2.901202 0.000000 6 C 2.897098 3.046530 2.712286 2.121101 1.382268 7 H 3.576887 3.335511 2.766738 2.402710 2.155261 8 H 2.405113 2.768341 3.336575 3.579500 1.099559 9 H 1.098827 2.152723 3.408423 3.917104 2.574143 10 H 2.151434 1.101926 2.151789 3.397985 3.435590 11 H 3.397902 2.151895 1.101852 2.152032 3.898226 12 H 2.671747 2.761756 2.168364 1.100767 2.917338 13 H 3.917702 3.408782 2.152962 1.098973 3.685168 14 H 1.100654 2.167080 2.761618 2.672015 2.369478 15 H 3.565771 3.875226 3.400122 2.391208 2.154061 16 H 2.386905 3.397679 3.876119 3.569781 1.100191 6 7 8 9 10 6 C 0.000000 7 H 1.099591 0.000000 8 H 2.153369 2.482882 0.000000 9 H 3.677733 4.346186 2.549072 0.000000 10 H 3.896358 3.996963 3.147521 2.475546 0.000000 11 H 3.437530 3.147613 3.997171 4.282865 2.444490 12 H 2.367603 3.040126 3.803472 3.728342 3.848200 13 H 2.581645 2.551255 4.351149 4.997254 4.283464 14 H 2.915633 3.801831 3.045405 1.853143 3.111483 15 H 1.100378 1.857864 3.099823 4.374790 4.831167 16 H 2.154558 3.101971 1.858972 2.596789 4.154678 11 12 13 14 15 11 H 0.000000 12 H 3.112979 0.000000 13 H 2.476127 1.852593 0.000000 14 H 3.847848 2.095042 3.728883 0.000000 15 H 4.158796 2.312091 2.607136 3.246601 0.000000 16 H 4.832173 3.248571 4.382393 2.312833 2.481736 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 0.365856 -1.418190 0.512799 2 6 0 1.246492 -0.713926 -0.285822 3 6 0 1.264118 0.683499 -0.287160 4 6 0 0.401980 1.410827 0.511601 5 6 0 -1.464731 -0.674536 -0.252352 6 6 0 -1.447830 0.707629 -0.251803 7 1 0 -1.287253 1.257847 -1.190193 8 1 0 -1.318598 -1.224835 -1.193015 9 1 0 0.239886 -2.500347 0.369663 10 1 0 1.825952 -1.245381 -1.057847 11 1 0 1.857102 1.198909 -1.059689 12 1 0 0.101051 1.047808 1.506260 13 1 0 0.306709 2.496460 0.369944 14 1 0 0.077022 -1.047095 1.507938 15 1 0 -1.984580 1.263193 0.531829 16 1 0 -2.012597 -1.218385 0.531543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757134 3.8571815 2.4535339 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 142.1945587405 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000220 0.000317 0.002030 Ang= -0.24 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) = 0.111658530957 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 -0.000033796 0.000443489 -0.000161190 2 6 -0.000269700 -0.000099481 0.000304936 3 6 0.000533982 -0.000572472 -0.000003003 4 6 -0.000324686 0.000732623 -0.000256651 5 6 -0.000086176 -0.000017113 0.000090732 6 6 0.000615313 -0.000355599 0.000244544 7 1 -0.000106132 0.000039468 -0.000009640 8 1 -0.000178908 0.000032632 -0.000147764 9 1 -0.000037583 -0.000029916 -0.000110694 10 1 0.000010606 0.000019751 -0.000094936 11 1 0.000045506 0.000007802 -0.000097717 12 1 -0.000003322 0.000078427 -0.000022950 13 1 -0.000119329 -0.000143512 0.000127332 14 1 -0.000022710 -0.000124476 -0.000008396 15 1 0.000024762 0.000091301 -0.000014815 16 1 -0.000047828 -0.000102924 0.000160212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732623 RMS 0.000229413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615435 RMS 0.000110002 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07458 -0.00085 0.00820 0.00945 0.01223 Eigenvalues --- 0.01723 0.02040 0.02465 0.02821 0.03621 Eigenvalues --- 0.03962 0.04270 0.04387 0.04792 0.05332 Eigenvalues --- 0.05689 0.05966 0.06471 0.06713 0.06998 Eigenvalues --- 0.07873 0.08351 0.09793 0.10749 0.11295 Eigenvalues --- 0.12234 0.13856 0.14782 0.37397 0.38242 Eigenvalues --- 0.38867 0.38953 0.39007 0.40545 0.40906 Eigenvalues --- 0.42118 0.42177 0.42418 0.45009 0.57028 Eigenvalues --- 0.65194 0.85452 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D40 D5 1 0.58321 0.49689 -0.23412 0.19353 0.18556 D6 D24 D21 R12 D37 1 0.18376 -0.18311 -0.15167 -0.13633 0.13435 RFO step: Lambda0=1.220112424D-06 Lambda=-8.50987247D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08175165 RMS(Int)= 0.00428811 Iteration 2 RMS(Cart)= 0.00503174 RMS(Int)= 0.00106845 Iteration 3 RMS(Cart)= 0.00001276 RMS(Int)= 0.00106836 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61118 -0.00011 0.00000 0.00624 0.00684 2.61801 R2 4.00405 0.00027 0.00000 0.00165 0.00171 4.00575 R3 2.07648 0.00004 0.00000 0.00036 0.00036 2.07684 R4 2.07994 0.00007 0.00000 0.00155 0.00155 2.08148 R5 2.64096 0.00019 0.00000 -0.00578 -0.00503 2.63593 R6 2.08234 -0.00002 0.00000 -0.00074 -0.00074 2.08160 R7 2.61186 -0.00062 0.00000 -0.00030 -0.00012 2.61175 R8 2.08220 -0.00002 0.00000 0.00054 0.00054 2.08274 R9 4.00830 0.00016 0.00000 -0.00240 -0.00297 4.00534 R10 2.08015 -0.00004 0.00000 0.00140 0.00140 2.08155 R11 2.07676 -0.00010 0.00000 -0.00550 -0.00550 2.07126 R12 2.61211 0.00043 0.00000 0.00481 0.00406 2.61617 R13 2.07787 0.00005 0.00000 0.00241 0.00241 2.08028 R14 2.07906 0.00004 0.00000 -0.00251 -0.00251 2.07655 R15 2.07793 -0.00001 0.00000 -0.00042 -0.00042 2.07751 R16 2.07941 -0.00004 0.00000 -0.00523 -0.00523 2.07419 A1 1.73455 -0.00006 0.00000 -0.00298 -0.00466 1.72988 A2 2.09408 0.00004 0.00000 0.00051 0.00094 2.09502 A3 2.11526 0.00002 0.00000 -0.00071 -0.00092 2.11435 A4 1.77171 0.00007 0.00000 0.00950 0.01053 1.78224 A5 1.55224 -0.00001 0.00000 0.01570 0.01591 1.56815 A6 2.00395 -0.00006 0.00000 -0.00847 -0.00872 1.99523 A7 2.11558 -0.00007 0.00000 -0.00123 -0.00216 2.11342 A8 2.08778 0.00004 0.00000 0.00050 0.00093 2.08871 A9 2.06571 0.00004 0.00000 0.00120 0.00160 2.06730 A10 2.11504 0.00016 0.00000 0.00174 0.00032 2.11536 A11 2.06597 -0.00004 0.00000 0.00261 0.00313 2.06910 A12 2.08832 -0.00011 0.00000 -0.00162 -0.00095 2.08737 A13 1.73304 0.00005 0.00000 -0.04153 -0.04398 1.68906 A14 2.11670 -0.00001 0.00000 -0.02544 -0.02561 2.09109 A15 2.09373 0.00003 0.00000 0.03277 0.03333 2.12707 A16 1.54826 0.00006 0.00000 0.02484 0.02464 1.57290 A17 1.77778 -0.00019 0.00000 -0.00114 0.00096 1.77873 A18 2.00265 0.00000 0.00000 -0.00081 -0.00101 2.00164 A19 1.91797 0.00000 0.00000 0.02375 0.01886 1.93683 A20 1.58926 -0.00011 0.00000 -0.05954 -0.05755 1.53170 A21 1.57023 0.00008 0.00000 0.04582 0.04714 1.61737 A22 2.09341 0.00010 0.00000 -0.00785 -0.00765 2.08577 A23 2.09450 -0.00002 0.00000 0.00334 0.00283 2.09733 A24 2.01344 -0.00008 0.00000 -0.00018 0.00044 2.01388 A25 1.92017 -0.00015 0.00000 -0.02522 -0.03037 1.88980 A26 1.58470 0.00002 0.00000 0.02986 0.03130 1.61600 A27 1.57250 0.00008 0.00000 -0.01336 -0.01085 1.56166 A28 2.09647 -0.00005 0.00000 -0.04174 -0.04158 2.05488 A29 2.09343 0.00006 0.00000 0.02566 0.02616 2.11959 A30 2.01124 0.00001 0.00000 0.02235 0.02220 2.03345 D1 1.04312 0.00005 0.00000 -0.00792 -0.00891 1.03421 D2 -1.91573 -0.00006 0.00000 -0.01102 -0.01145 -1.92719 D3 2.94900 0.00010 0.00000 0.00181 0.00111 2.95011 D4 -0.00986 0.00000 0.00000 -0.00129 -0.00143 -0.01129 D5 -0.60582 0.00009 0.00000 -0.02458 -0.02472 -0.63054 D6 2.71851 -0.00001 0.00000 -0.02768 -0.02727 2.69125 D7 -0.90554 0.00001 0.00000 0.12612 0.12694 -0.77860 D8 1.23283 0.00007 0.00000 0.09730 0.09788 1.33071 D9 -3.03684 0.00000 0.00000 0.09756 0.09711 -2.93973 D10 -3.05936 -0.00003 0.00000 0.12347 0.12409 -2.93527 D11 -0.92098 0.00003 0.00000 0.09464 0.09503 -0.82596 D12 1.09253 -0.00004 0.00000 0.09491 0.09426 1.18679 D13 1.21446 0.00003 0.00000 0.12803 0.12854 1.34300 D14 -2.93035 0.00009 0.00000 0.09920 0.09947 -2.83087 D15 -0.91684 0.00001 0.00000 0.09946 0.09871 -0.81813 D16 0.00119 -0.00003 0.00000 -0.01076 -0.01059 -0.00939 D17 -2.96167 -0.00008 0.00000 -0.02801 -0.02732 -2.98900 D18 2.96229 0.00007 0.00000 -0.00776 -0.00813 2.95416 D19 -0.00057 0.00003 0.00000 -0.02502 -0.02487 -0.02544 D20 -1.04220 -0.00010 0.00000 -0.04533 -0.04435 -1.08655 D21 0.60138 0.00000 0.00000 -0.04690 -0.04655 0.55483 D22 -2.95431 0.00008 0.00000 -0.02853 -0.02738 -2.98168 D23 1.91841 -0.00005 0.00000 -0.02743 -0.02703 1.89139 D24 -2.72119 0.00006 0.00000 -0.02900 -0.02923 -2.75042 D25 0.00631 0.00013 0.00000 -0.01063 -0.01005 -0.00375 D26 0.90316 -0.00002 0.00000 0.15287 0.15165 1.05481 D27 -1.23709 0.00006 0.00000 0.19161 0.19106 -1.04603 D28 3.03478 0.00005 0.00000 0.16922 0.16886 -3.07954 D29 -1.21747 -0.00003 0.00000 0.17736 0.17687 -1.04060 D30 2.92546 0.00005 0.00000 0.21610 0.21628 -3.14144 D31 0.91415 0.00004 0.00000 0.19371 0.19408 1.10823 D32 3.05809 -0.00003 0.00000 0.17277 0.17221 -3.05288 D33 0.91784 0.00005 0.00000 0.21152 0.21162 1.12946 D34 -1.09347 0.00004 0.00000 0.18913 0.18942 -0.90405 D35 0.00137 0.00003 0.00000 -0.16206 -0.16222 -0.16085 D36 1.80265 -0.00007 0.00000 -0.16281 -0.16326 1.63939 D37 -1.78301 0.00001 0.00000 -0.14117 -0.14048 -1.92349 D38 -1.80261 0.00012 0.00000 -0.09907 -0.09867 -1.90128 D39 -0.00133 0.00002 0.00000 -0.09983 -0.09971 -0.10104 D40 2.69619 0.00009 0.00000 -0.07819 -0.07692 2.61927 D41 1.78196 0.00012 0.00000 -0.08703 -0.08772 1.69424 D42 -2.69995 0.00002 0.00000 -0.08778 -0.08876 -2.78871 D43 -0.00243 0.00010 0.00000 -0.06615 -0.06597 -0.06840 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.288754 0.001800 NO RMS Displacement 0.082633 0.001200 NO Predicted change in Energy=-2.806651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231766 -0.563693 -0.360791 2 6 0 -0.749610 0.685574 -0.005588 3 6 0 0.615511 0.905120 0.178575 4 6 0 1.532395 -0.117413 0.024027 5 6 0 -0.515734 -1.682200 1.291359 6 6 0 0.796500 -1.350876 1.582694 7 1 0 0.972003 -0.578080 2.344668 8 1 0 -1.330824 -1.242956 1.886783 9 1 0 -2.311293 -0.766866 -0.326412 10 1 0 -1.454046 1.475194 0.300428 11 1 0 0.941698 1.869563 0.600663 12 1 0 1.339726 -0.920089 -0.705292 13 1 0 2.584660 0.001127 0.306947 14 1 0 -0.668536 -1.218430 -1.044409 15 1 0 1.618772 -2.054691 1.400305 16 1 0 -0.748975 -2.641433 0.808688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385392 0.000000 3 C 2.420901 1.394874 0.000000 4 C 2.826277 2.419342 1.382076 0.000000 5 C 2.119754 2.709819 3.035165 2.872198 0.000000 6 C 2.917302 3.010020 2.663423 2.119532 1.384417 7 H 3.489457 3.175606 2.649326 2.431384 2.131174 8 H 2.350063 2.763712 3.364584 3.596489 1.100834 9 H 1.099017 2.156702 3.408333 3.913890 2.584386 10 H 2.154920 1.101533 2.150093 3.395825 3.439696 11 H 3.401335 2.151719 1.102137 2.151628 3.900793 12 H 2.618831 2.726365 2.153392 1.101507 2.830223 13 H 3.915355 3.418114 2.170537 1.096064 3.662663 14 H 1.101473 2.170473 2.766574 2.682889 2.386261 15 H 3.667438 3.885206 3.355538 2.377951 2.169501 16 H 2.432647 3.425204 3.851870 3.491565 1.098864 6 7 8 9 10 6 C 0.000000 7 H 1.099372 0.000000 8 H 2.151656 2.440231 0.000000 9 H 3.693796 4.236784 2.467025 0.000000 10 H 3.833514 3.778963 3.149610 2.480854 0.000000 11 H 3.369969 3.005566 4.062786 4.288610 2.446479 12 H 2.390722 3.091027 3.735630 3.673822 3.814973 13 H 2.579333 2.662415 4.401663 4.996130 4.299310 14 H 3.010903 3.819326 3.005180 1.848805 3.111466 15 H 1.097613 1.868291 3.097691 4.481680 4.807497 16 H 2.157108 3.094903 1.859187 2.691337 4.207384 11 12 13 14 15 11 H 0.000000 12 H 3.105817 0.000000 13 H 2.505323 1.850169 0.000000 14 H 3.851599 2.058428 3.727837 0.000000 15 H 4.061726 2.408055 2.520865 3.450759 0.000000 16 H 4.821902 3.101264 4.283455 2.337814 2.510080 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 0.454875 -1.411177 0.491170 2 6 0 1.269863 -0.634552 -0.316270 3 6 0 1.204208 0.758271 -0.278739 4 6 0 0.317167 1.410992 0.556274 5 6 0 -1.435168 -0.737903 -0.192788 6 6 0 -1.456431 0.641194 -0.312159 7 1 0 -1.221891 1.073322 -1.295457 8 1 0 -1.282976 -1.357469 -1.089901 9 1 0 0.387697 -2.495386 0.324386 10 1 0 1.856838 -1.110789 -1.117541 11 1 0 1.761287 1.332489 -1.036791 12 1 0 0.042255 0.960191 1.522979 13 1 0 0.150025 2.492293 0.491389 14 1 0 0.195313 -1.092514 1.513091 15 1 0 -2.048924 1.265780 0.368720 16 1 0 -1.966710 -1.228866 0.634206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3605562 3.8937356 2.4825469 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 142.3763399885 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 -0.002195 -0.000596 -0.025982 Ang= -2.99 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) = 0.112605292040 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 0.001520676 0.001911083 -0.000507669 2 6 -0.002940653 -0.003056712 -0.000935076 3 6 0.003971623 0.003874578 -0.000810648 4 6 -0.003601986 -0.002911041 0.000037876 5 6 -0.000848618 -0.000617369 0.000605481 6 6 -0.003320242 0.002293600 -0.002204498 7 1 0.003398953 -0.000667029 0.001232903 8 1 0.000092549 -0.000916865 0.000510602 9 1 0.000103065 0.000133206 0.000561269 10 1 -0.000181814 -0.000032516 -0.000046982 11 1 -0.000181658 -0.000116991 0.000149085 12 1 0.001760644 -0.001056760 0.000223812 13 1 0.000302154 0.001937769 0.000971559 14 1 0.000156641 -0.000202790 0.001268799 15 1 -0.000087616 -0.000559510 -0.000366076 16 1 -0.000143716 -0.000012655 -0.000690436 ------------------------------------------------------------------- Cartesian Forces: Max 0.003971623 RMS 0.001628869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002375946 RMS 0.000797377 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07629 0.00183 0.00766 0.01063 0.01323 Eigenvalues --- 0.01771 0.02000 0.02461 0.02850 0.03610 Eigenvalues --- 0.03986 0.04264 0.04336 0.04747 0.05342 Eigenvalues --- 0.05685 0.05946 0.06373 0.06818 0.07001 Eigenvalues --- 0.07790 0.08396 0.09884 0.10695 0.11295 Eigenvalues --- 0.12299 0.14061 0.14884 0.37441 0.38242 Eigenvalues --- 0.38866 0.38952 0.39007 0.40550 0.40905 Eigenvalues --- 0.42116 0.42175 0.42423 0.45017 0.57005 Eigenvalues --- 0.65379 0.85186 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D40 D5 1 0.58423 0.49017 -0.22067 0.21336 0.19117 D6 D24 D21 D37 R12 1 0.18381 -0.17511 -0.15338 0.13842 -0.13632 RFO step: Lambda0=1.659740939D-06 Lambda=-1.46307893D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04930118 RMS(Int)= 0.00151457 Iteration 2 RMS(Cart)= 0.00172598 RMS(Int)= 0.00035717 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00035717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61801 -0.00186 0.00000 -0.00673 -0.00657 2.61144 R2 4.00575 -0.00014 0.00000 0.00635 0.00644 4.01219 R3 2.07684 -0.00011 0.00000 -0.00037 -0.00037 2.07647 R4 2.08148 -0.00059 0.00000 -0.00170 -0.00170 2.07979 R5 2.63593 0.00238 0.00000 0.00535 0.00555 2.64148 R6 2.08160 0.00008 0.00000 0.00065 0.00065 2.08225 R7 2.61175 0.00038 0.00000 0.00041 0.00045 2.61220 R8 2.08274 -0.00010 0.00000 -0.00104 -0.00104 2.08170 R9 4.00534 -0.00054 0.00000 -0.00758 -0.00780 3.99753 R10 2.08155 0.00031 0.00000 -0.00098 -0.00098 2.08056 R11 2.07126 0.00075 0.00000 0.00477 0.00477 2.07603 R12 2.61617 0.00020 0.00000 -0.00110 -0.00130 2.61486 R13 2.08028 -0.00016 0.00000 -0.00221 -0.00221 2.07806 R14 2.07655 0.00034 0.00000 0.00190 0.00190 2.07845 R15 2.07751 0.00093 0.00000 0.00066 0.00066 2.07817 R16 2.07419 0.00035 0.00000 0.00448 0.00448 2.07867 A1 1.72988 0.00217 0.00000 0.01080 0.01030 1.74019 A2 2.09502 -0.00046 0.00000 -0.00163 -0.00146 2.09356 A3 2.11435 0.00014 0.00000 0.00352 0.00344 2.11779 A4 1.78224 -0.00090 0.00000 -0.01044 -0.01017 1.77207 A5 1.56815 -0.00158 0.00000 -0.02085 -0.02075 1.54740 A6 1.99523 0.00040 0.00000 0.00635 0.00611 2.00133 A7 2.11342 0.00012 0.00000 0.00318 0.00275 2.11617 A8 2.08871 -0.00026 0.00000 -0.00142 -0.00122 2.08748 A9 2.06730 0.00013 0.00000 -0.00193 -0.00172 2.06558 A10 2.11536 -0.00225 0.00000 -0.00327 -0.00388 2.11148 A11 2.06910 0.00091 0.00000 -0.00197 -0.00179 2.06732 A12 2.08737 0.00126 0.00000 0.00257 0.00281 2.09018 A13 1.68906 0.00191 0.00000 0.03748 0.03664 1.72571 A14 2.09109 0.00095 0.00000 0.02264 0.02260 2.11369 A15 2.12707 -0.00132 0.00000 -0.02913 -0.02894 2.09812 A16 1.57290 -0.00122 0.00000 -0.01827 -0.01856 1.55434 A17 1.77873 -0.00006 0.00000 -0.00402 -0.00311 1.77562 A18 2.00164 0.00014 0.00000 0.00110 0.00098 2.00262 A19 1.93683 -0.00136 0.00000 -0.01290 -0.01433 1.92250 A20 1.53170 0.00120 0.00000 0.03900 0.03953 1.57124 A21 1.61737 0.00004 0.00000 -0.03280 -0.03255 1.58483 A22 2.08577 0.00005 0.00000 0.00771 0.00774 2.09350 A23 2.09733 0.00022 0.00000 -0.00269 -0.00303 2.09430 A24 2.01388 -0.00018 0.00000 -0.00130 -0.00096 2.01292 A25 1.88980 0.00053 0.00000 0.02359 0.02189 1.91169 A26 1.61600 -0.00025 0.00000 -0.01564 -0.01554 1.60046 A27 1.56166 -0.00034 0.00000 0.00149 0.00236 1.56402 A28 2.05488 0.00140 0.00000 0.03439 0.03438 2.08927 A29 2.11959 -0.00050 0.00000 -0.02043 -0.02021 2.09938 A30 2.03345 -0.00097 0.00000 -0.01993 -0.02001 2.01343 D1 1.03421 -0.00021 0.00000 0.00412 0.00389 1.03811 D2 -1.92719 -0.00019 0.00000 0.00541 0.00535 -1.92184 D3 2.95011 -0.00002 0.00000 -0.00192 -0.00211 2.94800 D4 -0.01129 0.00000 0.00000 -0.00063 -0.00065 -0.01194 D5 -0.63054 0.00029 0.00000 0.02142 0.02141 -0.60913 D6 2.69125 0.00031 0.00000 0.02271 0.02287 2.71411 D7 -0.77860 -0.00015 0.00000 -0.06499 -0.06461 -0.84320 D8 1.33071 0.00016 0.00000 -0.04248 -0.04223 1.28849 D9 -2.93973 0.00001 0.00000 -0.04180 -0.04199 -2.98172 D10 -2.93527 -0.00014 0.00000 -0.06367 -0.06333 -2.99859 D11 -0.82596 0.00017 0.00000 -0.04116 -0.04095 -0.86690 D12 1.18679 0.00002 0.00000 -0.04048 -0.04071 1.14607 D13 1.34300 -0.00009 0.00000 -0.06428 -0.06408 1.27892 D14 -2.83087 0.00022 0.00000 -0.04177 -0.04170 -2.87258 D15 -0.81813 0.00007 0.00000 -0.04108 -0.04147 -0.85960 D16 -0.00939 -0.00004 0.00000 -0.00379 -0.00367 -0.01307 D17 -2.98900 0.00037 0.00000 0.01490 0.01514 -2.97386 D18 2.95416 -0.00011 0.00000 -0.00503 -0.00507 2.94909 D19 -0.02544 0.00031 0.00000 0.01366 0.01374 -0.01170 D20 -1.08655 0.00082 0.00000 0.03502 0.03516 -1.05139 D21 0.55483 0.00068 0.00000 0.03922 0.03942 0.59425 D22 -2.98168 0.00001 0.00000 0.02360 0.02408 -2.95760 D23 1.89139 0.00037 0.00000 0.01572 0.01568 1.90706 D24 -2.75042 0.00022 0.00000 0.01992 0.01994 -2.73049 D25 -0.00375 -0.00044 0.00000 0.00430 0.00460 0.00085 D26 1.05481 0.00053 0.00000 -0.08439 -0.08484 0.96997 D27 -1.04603 -0.00102 0.00000 -0.12098 -0.12116 -1.16719 D28 -3.07954 -0.00003 0.00000 -0.10090 -0.10108 3.10256 D29 -1.04060 -0.00040 0.00000 -0.10738 -0.10752 -1.14812 D30 -3.14144 -0.00194 0.00000 -0.14397 -0.14384 2.99790 D31 1.10823 -0.00095 0.00000 -0.12389 -0.12375 0.98447 D32 -3.05288 -0.00025 0.00000 -0.10382 -0.10401 3.12629 D33 1.12946 -0.00179 0.00000 -0.14041 -0.14033 0.98913 D34 -0.90405 -0.00081 0.00000 -0.12033 -0.12025 -1.02430 D35 -0.16085 0.00010 0.00000 0.08729 0.08707 -0.07379 D36 1.63939 0.00077 0.00000 0.09864 0.09857 1.73796 D37 -1.92349 0.00039 0.00000 0.07851 0.07873 -1.84476 D38 -1.90128 -0.00054 0.00000 0.04315 0.04311 -1.85817 D39 -0.10104 0.00013 0.00000 0.05449 0.05462 -0.04643 D40 2.61927 -0.00025 0.00000 0.03437 0.03477 2.65404 D41 1.69424 -0.00070 0.00000 0.03422 0.03390 1.72814 D42 -2.78871 -0.00003 0.00000 0.04557 0.04541 -2.74330 D43 -0.06840 -0.00041 0.00000 0.02544 0.02556 -0.04284 Item Value Threshold Converged? Maximum Force 0.002376 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.175942 0.001800 NO RMS Displacement 0.049204 0.001200 NO Predicted change in Energy=-8.735684D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.224846 -0.570956 -0.364856 2 6 0 -0.757274 0.686074 -0.031770 3 6 0 0.606113 0.924180 0.164087 4 6 0 1.530864 -0.096387 0.045456 5 6 0 -0.533784 -1.667152 1.316987 6 6 0 0.797652 -1.378846 1.559597 7 1 0 1.064602 -0.657400 2.345494 8 1 0 -1.316807 -1.208635 1.938193 9 1 0 -2.303074 -0.780702 -0.335842 10 1 0 -1.472166 1.475537 0.250747 11 1 0 0.914385 1.895436 0.582568 12 1 0 1.391173 -0.908487 -0.684714 13 1 0 2.569652 0.058636 0.367602 14 1 0 -0.642913 -1.245478 -1.011106 15 1 0 1.578720 -2.111098 1.307201 16 1 0 -0.811812 -2.614869 0.833004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381916 0.000000 3 C 2.422318 1.397813 0.000000 4 C 2.826218 2.419460 1.382315 0.000000 5 C 2.123160 2.721537 3.056721 2.889094 0.000000 6 C 2.906321 3.035479 2.699642 2.115402 1.383727 7 H 3.548950 3.282611 2.733157 2.412947 2.152269 8 H 2.391469 2.789938 3.375497 3.595662 1.099663 9 H 1.098822 2.152530 3.408801 3.913152 2.578377 10 H 2.151340 1.101880 2.151918 3.395774 3.448756 11 H 3.399560 2.152768 1.101588 2.153112 3.915175 12 H 2.657027 2.754049 2.166899 1.100986 2.878860 13 H 3.915494 3.409049 2.155475 1.098586 3.675729 14 H 1.100576 2.168657 2.765604 2.676199 2.368488 15 H 3.609404 3.882509 3.386087 2.377678 2.158670 16 H 2.404797 3.412775 3.870767 3.528615 1.099868 6 7 8 9 10 6 C 0.000000 7 H 1.099719 0.000000 8 H 2.154819 2.478077 0.000000 9 H 3.683065 4.306508 2.515369 0.000000 10 H 3.874618 3.920788 3.174333 2.474895 0.000000 11 H 3.418938 3.106034 4.056007 4.284534 2.445822 12 H 2.368636 3.058080 3.781916 3.712884 3.841532 13 H 2.574333 2.586491 4.379189 4.994275 4.284572 14 H 2.949835 3.811589 3.025534 1.851522 3.111890 15 H 1.099984 1.858926 3.097849 4.420166 4.825759 16 H 2.155473 3.104875 1.858482 2.637088 4.184078 11 12 13 14 15 11 H 0.000000 12 H 3.113730 0.000000 13 H 2.481926 1.852433 0.000000 14 H 3.851015 2.087487 3.731236 0.000000 15 H 4.125378 2.334346 2.563695 3.325583 0.000000 16 H 4.835838 3.173067 4.335727 2.303150 2.488633 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 0.390856 -1.420313 0.499386 2 6 0 1.255075 -0.692522 -0.296314 3 6 0 1.254390 0.705170 -0.277953 4 6 0 0.376292 1.405727 0.527626 5 6 0 -1.465552 -0.688662 -0.226042 6 6 0 -1.445228 0.693910 -0.278791 7 1 0 -1.256773 1.200016 -1.236770 8 1 0 -1.337225 -1.275141 -1.147364 9 1 0 0.277986 -2.501711 0.340487 10 1 0 1.835624 -1.205208 -1.080058 11 1 0 1.842770 1.240278 -1.040162 12 1 0 0.072172 1.015728 1.511284 13 1 0 0.263816 2.492074 0.408930 14 1 0 0.106435 -1.071464 1.503714 15 1 0 -1.997553 1.285641 0.466028 16 1 0 -2.002251 -1.200074 0.586436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772649 3.8590098 2.4568939 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 142.2162084185 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 0.001100 0.000844 0.019919 Ang= 2.29 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) = 0.111748690047 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 0.000053469 0.000066879 0.000015851 2 6 -0.000000195 -0.000158466 0.000200628 3 6 -0.000151059 -0.000579158 0.000001864 4 6 -0.000330842 0.000270262 -0.000035770 5 6 0.000826129 0.000454822 0.000487720 6 6 -0.000994832 -0.000065519 -0.000419440 7 1 0.000331947 -0.000310531 0.000213700 8 1 -0.000045173 0.000122312 -0.000142926 9 1 -0.000084987 -0.000024152 -0.000009633 10 1 -0.000001648 0.000076461 -0.000183312 11 1 0.000089325 0.000043075 -0.000098801 12 1 0.000314204 0.000070636 -0.000093580 13 1 0.000006936 0.000248166 0.000133202 14 1 0.000163772 0.000039356 0.000001232 15 1 -0.000147561 -0.000162420 -0.000173004 16 1 -0.000029484 -0.000091722 0.000102269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994832 RMS 0.000273359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852810 RMS 0.000135582 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 20 21 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07392 0.00160 0.00821 0.01105 0.01274 Eigenvalues --- 0.01794 0.01983 0.02466 0.02915 0.03597 Eigenvalues --- 0.03900 0.04248 0.04354 0.04749 0.05326 Eigenvalues --- 0.05643 0.05942 0.06395 0.06769 0.07008 Eigenvalues --- 0.07779 0.08367 0.09964 0.10725 0.11294 Eigenvalues --- 0.12230 0.14050 0.14847 0.37492 0.38243 Eigenvalues --- 0.38866 0.38953 0.39007 0.40553 0.40905 Eigenvalues --- 0.42118 0.42177 0.42423 0.45050 0.57054 Eigenvalues --- 0.65312 0.85238 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D40 D5 1 0.57758 0.50348 -0.22338 0.21364 0.18442 D6 D24 D21 D37 R12 1 0.17621 -0.17038 -0.15019 0.14182 -0.13705 RFO step: Lambda0=1.920366428D-07 Lambda=-2.06524102D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03617321 RMS(Int)= 0.00069858 Iteration 2 RMS(Cart)= 0.00085618 RMS(Int)= 0.00021799 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61144 -0.00023 0.00000 0.00028 0.00033 2.61177 R2 4.01219 -0.00003 0.00000 -0.01396 -0.01400 3.99819 R3 2.07647 0.00009 0.00000 0.00052 0.00052 2.07699 R4 2.07979 0.00006 0.00000 0.00064 0.00064 2.08042 R5 2.64148 -0.00018 0.00000 -0.00190 -0.00175 2.63973 R6 2.08225 0.00001 0.00000 0.00004 0.00004 2.08229 R7 2.61220 -0.00039 0.00000 -0.00142 -0.00131 2.61089 R8 2.08170 0.00003 0.00000 0.00102 0.00102 2.08272 R9 3.99753 0.00016 0.00000 0.01556 0.01550 4.01303 R10 2.08056 -0.00003 0.00000 -0.00037 -0.00037 2.08019 R11 2.07603 0.00008 0.00000 0.00052 0.00052 2.07654 R12 2.61486 -0.00085 0.00000 -0.00514 -0.00529 2.60957 R13 2.07806 0.00000 0.00000 0.00017 0.00017 2.07824 R14 2.07845 0.00004 0.00000 0.00118 0.00118 2.07963 R15 2.07817 0.00003 0.00000 -0.00008 -0.00008 2.07809 R16 2.07867 0.00004 0.00000 0.00083 0.00083 2.07950 A1 1.74019 -0.00003 0.00000 -0.00434 -0.00471 1.73548 A2 2.09356 -0.00002 0.00000 -0.00103 -0.00093 2.09263 A3 2.11779 -0.00002 0.00000 -0.00321 -0.00325 2.11454 A4 1.77207 0.00005 0.00000 0.00150 0.00176 1.77383 A5 1.54740 -0.00004 0.00000 0.00474 0.00473 1.55213 A6 2.00133 0.00005 0.00000 0.00368 0.00365 2.00499 A7 2.11617 -0.00009 0.00000 -0.00084 -0.00102 2.11515 A8 2.08748 0.00005 0.00000 0.00068 0.00076 2.08825 A9 2.06558 0.00005 0.00000 0.00086 0.00092 2.06650 A10 2.11148 0.00010 0.00000 0.00621 0.00609 2.11757 A11 2.06732 0.00000 0.00000 -0.00077 -0.00076 2.06655 A12 2.09018 -0.00009 0.00000 -0.00337 -0.00335 2.08682 A13 1.72571 -0.00007 0.00000 0.00346 0.00296 1.72866 A14 2.11369 -0.00001 0.00000 -0.00133 -0.00131 2.11238 A15 2.09812 -0.00002 0.00000 -0.00142 -0.00136 2.09677 A16 1.55434 0.00012 0.00000 -0.00299 -0.00293 1.55141 A17 1.77562 0.00008 0.00000 0.00164 0.00196 1.77759 A18 2.00262 -0.00001 0.00000 0.00186 0.00183 2.00446 A19 1.92250 0.00006 0.00000 -0.00081 -0.00185 1.92065 A20 1.57124 -0.00006 0.00000 0.01301 0.01347 1.58471 A21 1.58483 -0.00002 0.00000 -0.01131 -0.01097 1.57386 A22 2.09350 0.00011 0.00000 0.00263 0.00264 2.09614 A23 2.09430 -0.00009 0.00000 -0.00219 -0.00210 2.09219 A24 2.01292 -0.00001 0.00000 -0.00082 -0.00082 2.01210 A25 1.91169 0.00004 0.00000 0.00849 0.00745 1.91914 A26 1.60046 0.00000 0.00000 -0.01351 -0.01313 1.58733 A27 1.56402 0.00008 0.00000 0.00756 0.00806 1.57208 A28 2.08927 0.00007 0.00000 0.00635 0.00646 2.09573 A29 2.09938 -0.00009 0.00000 -0.00600 -0.00599 2.09339 A30 2.01343 -0.00004 0.00000 -0.00181 -0.00184 2.01160 D1 1.03811 -0.00003 0.00000 -0.00101 -0.00130 1.03680 D2 -1.92184 -0.00008 0.00000 -0.00554 -0.00570 -1.92754 D3 2.94800 0.00000 0.00000 -0.00250 -0.00267 2.94533 D4 -0.01194 -0.00004 0.00000 -0.00703 -0.00707 -0.01901 D5 -0.60913 0.00003 0.00000 -0.00324 -0.00330 -0.61243 D6 2.71411 -0.00001 0.00000 -0.00777 -0.00770 2.70641 D7 -0.84320 -0.00011 0.00000 -0.06207 -0.06196 -0.90517 D8 1.28849 -0.00001 0.00000 -0.05375 -0.05363 1.23485 D9 -2.98172 -0.00002 0.00000 -0.05445 -0.05441 -3.03613 D10 -2.99859 -0.00010 0.00000 -0.05992 -0.05988 -3.05847 D11 -0.86690 0.00000 0.00000 -0.05159 -0.05155 -0.91845 D12 1.14607 -0.00001 0.00000 -0.05229 -0.05233 1.09375 D13 1.27892 -0.00015 0.00000 -0.06480 -0.06477 1.21415 D14 -2.87258 -0.00004 0.00000 -0.05647 -0.05644 -2.92901 D15 -0.85960 -0.00006 0.00000 -0.05717 -0.05721 -0.91681 D16 -0.01307 0.00010 0.00000 0.02538 0.02535 0.01229 D17 -2.97386 0.00002 0.00000 0.01272 0.01283 -2.96103 D18 2.94909 0.00014 0.00000 0.02983 0.02969 2.97878 D19 -0.01170 0.00007 0.00000 0.01718 0.01717 0.00546 D20 -1.05139 0.00000 0.00000 0.00311 0.00341 -1.04798 D21 0.59425 0.00010 0.00000 0.00144 0.00149 0.59574 D22 -2.95760 -0.00004 0.00000 -0.00068 -0.00046 -2.95806 D23 1.90706 0.00009 0.00000 0.01622 0.01636 1.92342 D24 -2.73049 0.00018 0.00000 0.01454 0.01444 -2.71605 D25 0.00085 0.00004 0.00000 0.01243 0.01249 0.01334 D26 0.96997 -0.00011 0.00000 -0.06768 -0.06773 0.90224 D27 -1.16719 -0.00019 0.00000 -0.07090 -0.07091 -1.23810 D28 3.10256 -0.00016 0.00000 -0.06922 -0.06917 3.03340 D29 -1.14812 -0.00011 0.00000 -0.06608 -0.06611 -1.21423 D30 2.99790 -0.00020 0.00000 -0.06929 -0.06929 2.92861 D31 0.98447 -0.00016 0.00000 -0.06762 -0.06755 0.91692 D32 3.12629 -0.00013 0.00000 -0.06745 -0.06749 3.05880 D33 0.98913 -0.00022 0.00000 -0.07067 -0.07067 0.91846 D34 -1.02430 -0.00018 0.00000 -0.06899 -0.06893 -1.09323 D35 -0.07379 0.00012 0.00000 0.07615 0.07624 0.00246 D36 1.73796 0.00018 0.00000 0.06810 0.06803 1.80599 D37 -1.84476 0.00004 0.00000 0.06389 0.06408 -1.78068 D38 -1.85817 0.00010 0.00000 0.05901 0.05918 -1.79900 D39 -0.04643 0.00016 0.00000 0.05096 0.05096 0.00453 D40 2.65404 0.00002 0.00000 0.04675 0.04701 2.70104 D41 1.72814 0.00008 0.00000 0.06018 0.06011 1.78825 D42 -2.74330 0.00014 0.00000 0.05213 0.05189 -2.69141 D43 -0.04284 0.00000 0.00000 0.04792 0.04794 0.00511 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.115754 0.001800 NO RMS Displacement 0.036143 0.001200 NO Predicted change in Energy=-1.146272D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216361 -0.586040 -0.368349 2 6 0 -0.762935 0.678242 -0.042520 3 6 0 0.594677 0.926562 0.173173 4 6 0 1.536240 -0.077627 0.055100 5 6 0 -0.542890 -1.645638 1.334619 6 6 0 0.800285 -1.401981 1.543100 7 1 0 1.118381 -0.713351 2.339277 8 1 0 -1.297422 -1.148380 1.961418 9 1 0 -2.293780 -0.802660 -0.352392 10 1 0 -1.487432 1.467744 0.214333 11 1 0 0.888646 1.900603 0.596862 12 1 0 1.418620 -0.881289 -0.687891 13 1 0 2.568016 0.090977 0.393481 14 1 0 -0.617608 -1.260758 -0.999426 15 1 0 1.547390 -2.153292 1.245946 16 1 0 -0.863343 -2.593260 0.875915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382088 0.000000 3 C 2.420964 1.396887 0.000000 4 C 2.831008 2.422204 1.381622 0.000000 5 C 2.115753 2.710231 3.042898 2.901484 0.000000 6 C 2.895904 3.047159 2.709444 2.123602 1.380925 7 H 3.577494 3.338987 2.766873 2.407533 2.153676 8 H 2.398043 2.763692 3.329151 3.579134 1.099755 9 H 1.099096 2.152343 3.407288 3.919283 2.573370 10 H 2.151981 1.101900 2.151685 3.399429 3.440981 11 H 3.397952 2.151905 1.102128 2.150879 3.894793 12 H 2.670656 2.758228 2.165326 1.100792 2.919297 13 H 3.919215 3.410309 2.154253 1.098858 3.685011 14 H 1.100912 2.167143 2.762063 2.674114 2.366744 15 H 3.563783 3.874962 3.397647 2.393036 2.152869 16 H 2.387834 3.399461 3.874122 3.572135 1.100494 6 7 8 9 10 6 C 0.000000 7 H 1.099679 0.000000 8 H 2.153992 2.483573 0.000000 9 H 3.677678 4.346942 2.542826 0.000000 10 H 3.903151 4.007845 3.151589 2.475098 0.000000 11 H 3.436602 3.149848 3.992143 4.282120 2.445289 12 H 2.372926 3.046653 3.803559 3.728358 3.844099 13 H 2.583683 2.556268 4.351556 4.999197 4.286518 14 H 2.914585 3.802663 3.039962 1.854200 3.110390 15 H 1.100424 1.858185 3.100759 4.374183 4.835935 16 H 2.152195 3.098826 1.858607 2.600219 4.161602 11 12 13 14 15 11 H 0.000000 12 H 3.109724 0.000000 13 H 2.477174 1.853585 0.000000 14 H 3.848525 2.094582 3.730359 0.000000 15 H 4.158043 2.318254 2.608662 3.244307 0.000000 16 H 4.831371 3.253258 4.383161 2.313622 2.478333 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 0.368994 -1.417165 0.511996 2 6 0 1.249326 -0.709750 -0.284716 3 6 0 1.258353 0.687100 -0.289363 4 6 0 0.398677 1.413687 0.511828 5 6 0 -1.460532 -0.678737 -0.252182 6 6 0 -1.450787 0.702153 -0.251644 7 1 0 -1.295663 1.252545 -1.190952 8 1 0 -1.308961 -1.230992 -1.191065 9 1 0 0.248481 -2.500064 0.367715 10 1 0 1.839423 -1.240240 -1.049273 11 1 0 1.851135 1.204994 -1.060779 12 1 0 0.104373 1.046989 1.507147 13 1 0 0.298253 2.498884 0.371282 14 1 0 0.078653 -1.047436 1.507491 15 1 0 -1.988992 1.254914 0.533038 16 1 0 -2.010891 -1.223320 0.529881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3752938 3.8608091 2.4544076 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 142.2065792632 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001138 -0.000237 0.004350 Ang= 0.52 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) = 0.111674077491 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 -0.000013743 0.000393617 -0.000396162 2 6 -0.000556613 -0.000150168 0.000111152 3 6 0.001143346 0.000870939 -0.000503493 4 6 -0.000627331 -0.000114454 0.000043764 5 6 -0.002035036 -0.000657996 -0.000173281 6 6 0.002221132 0.000106901 0.000425885 7 1 0.000066078 0.000181936 -0.000254073 8 1 0.000044303 -0.000088454 0.000121817 9 1 0.000141166 -0.000098869 -0.000197792 10 1 0.000003500 -0.000123472 0.000271900 11 1 -0.000142427 -0.000109199 0.000092449 12 1 0.000245862 -0.000214254 0.000180174 13 1 -0.000223737 -0.000081753 0.000126821 14 1 -0.000151601 -0.000097624 0.000104220 15 1 0.000069126 0.000140342 0.000026828 16 1 -0.000184026 0.000042508 0.000019791 ------------------------------------------------------------------- Cartesian Forces: Max 0.002221132 RMS 0.000535352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002169943 RMS 0.000276728 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07442 0.00174 0.00939 0.01101 0.01267 Eigenvalues --- 0.01622 0.02228 0.02436 0.02994 0.03631 Eigenvalues --- 0.03751 0.04270 0.04366 0.04689 0.05262 Eigenvalues --- 0.05685 0.05930 0.06423 0.06828 0.07065 Eigenvalues --- 0.07747 0.08510 0.10018 0.10757 0.11299 Eigenvalues --- 0.12285 0.14232 0.14892 0.37677 0.38246 Eigenvalues --- 0.38868 0.38955 0.39008 0.40607 0.40917 Eigenvalues --- 0.42114 0.42177 0.42424 0.45109 0.57892 Eigenvalues --- 0.65252 0.85254 Eigenvectors required to have negative eigenvalues: R2 R9 D40 D42 D5 1 0.57166 0.50813 0.22152 -0.21637 0.18715 D6 D24 D21 D37 R12 1 0.16903 -0.16873 -0.15397 0.14289 -0.13486 RFO step: Lambda0=4.745395396D-10 Lambda=-3.92266443D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00342142 RMS(Int)= 0.00001051 Iteration 2 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61177 0.00016 0.00000 -0.00031 -0.00031 2.61146 R2 3.99819 0.00041 0.00000 0.00592 0.00592 4.00411 R3 2.07699 -0.00012 0.00000 -0.00038 -0.00038 2.07661 R4 2.08042 -0.00008 0.00000 -0.00030 -0.00030 2.08012 R5 2.63973 0.00066 0.00000 0.00104 0.00105 2.64078 R6 2.08229 -0.00003 0.00000 -0.00009 -0.00009 2.08220 R7 2.61089 0.00003 0.00000 0.00064 0.00065 2.61154 R8 2.08272 -0.00010 0.00000 -0.00059 -0.00059 2.08213 R9 4.01303 -0.00023 0.00000 -0.00779 -0.00779 4.00524 R10 2.08019 0.00001 0.00000 -0.00009 -0.00009 2.08011 R11 2.07654 -0.00018 0.00000 0.00000 0.00000 2.07654 R12 2.60957 0.00217 0.00000 0.00459 0.00459 2.61416 R13 2.07824 0.00000 0.00000 -0.00015 -0.00015 2.07809 R14 2.07963 0.00001 0.00000 -0.00058 -0.00058 2.07906 R15 2.07809 -0.00005 0.00000 -0.00021 -0.00021 2.07788 R16 2.07950 -0.00006 0.00000 -0.00031 -0.00031 2.07919 A1 1.73548 0.00013 0.00000 -0.00111 -0.00111 1.73437 A2 2.09263 0.00005 0.00000 0.00136 0.00136 2.09399 A3 2.11454 0.00006 0.00000 0.00165 0.00164 2.11618 A4 1.77383 -0.00010 0.00000 -0.00043 -0.00043 1.77341 A5 1.55213 -0.00002 0.00000 -0.00058 -0.00057 1.55156 A6 2.00499 -0.00012 0.00000 -0.00219 -0.00219 2.00279 A7 2.11515 0.00018 0.00000 -0.00010 -0.00011 2.11504 A8 2.08825 -0.00010 0.00000 0.00009 0.00010 2.08834 A9 2.06650 -0.00007 0.00000 -0.00006 -0.00005 2.06645 A10 2.11757 -0.00023 0.00000 -0.00289 -0.00291 2.11466 A11 2.06655 0.00002 0.00000 0.00015 0.00014 2.06669 A12 2.08682 0.00018 0.00000 0.00155 0.00154 2.08837 A13 1.72866 0.00041 0.00000 0.00553 0.00553 1.73419 A14 2.11238 0.00024 0.00000 0.00350 0.00350 2.11588 A15 2.09677 -0.00014 0.00000 -0.00217 -0.00217 2.09460 A16 1.55141 -0.00023 0.00000 -0.00087 -0.00088 1.55052 A17 1.77759 -0.00030 0.00000 -0.00340 -0.00340 1.77419 A18 2.00446 -0.00005 0.00000 -0.00183 -0.00183 2.00263 A19 1.92065 -0.00034 0.00000 -0.00222 -0.00222 1.91843 A20 1.58471 0.00021 0.00000 0.00088 0.00088 1.58558 A21 1.57386 0.00009 0.00000 0.00065 0.00065 1.57450 A22 2.09614 -0.00009 0.00000 -0.00173 -0.00173 2.09441 A23 2.09219 0.00018 0.00000 0.00212 0.00213 2.09432 A24 2.01210 -0.00007 0.00000 -0.00004 -0.00004 2.01206 A25 1.91914 -0.00009 0.00000 -0.00031 -0.00031 1.91883 A26 1.58733 -0.00011 0.00000 -0.00073 -0.00073 1.58660 A27 1.57208 -0.00002 0.00000 0.00103 0.00103 1.57311 A28 2.09573 0.00003 0.00000 -0.00103 -0.00103 2.09470 A29 2.09339 0.00012 0.00000 0.00082 0.00082 2.09421 A30 2.01160 -0.00006 0.00000 0.00025 0.00025 2.01185 D1 1.03680 0.00017 0.00000 0.00673 0.00673 1.04354 D2 -1.92754 0.00013 0.00000 0.00720 0.00720 -1.92034 D3 2.94533 0.00015 0.00000 0.00599 0.00599 2.95132 D4 -0.01901 0.00011 0.00000 0.00645 0.00645 -0.01256 D5 -0.61243 0.00010 0.00000 0.00775 0.00776 -0.60468 D6 2.70641 0.00006 0.00000 0.00822 0.00822 2.71463 D7 -0.90517 0.00008 0.00000 0.00040 0.00040 -0.90476 D8 1.23485 0.00000 0.00000 -0.00166 -0.00165 1.23320 D9 -3.03613 -0.00007 0.00000 -0.00168 -0.00168 -3.03781 D10 -3.05847 0.00002 0.00000 -0.00053 -0.00052 -3.05899 D11 -0.91845 -0.00007 0.00000 -0.00258 -0.00258 -0.92103 D12 1.09375 -0.00013 0.00000 -0.00260 -0.00260 1.09115 D13 1.21415 0.00015 0.00000 0.00188 0.00188 1.21603 D14 -2.92901 0.00007 0.00000 -0.00018 -0.00018 -2.92919 D15 -0.91681 0.00000 0.00000 -0.00020 -0.00020 -0.91701 D16 0.01229 -0.00024 0.00000 -0.01266 -0.01266 -0.00037 D17 -2.96103 -0.00006 0.00000 -0.00470 -0.00470 -2.96573 D18 2.97878 -0.00020 0.00000 -0.01311 -0.01310 2.96568 D19 0.00546 -0.00002 0.00000 -0.00515 -0.00515 0.00032 D20 -1.04798 0.00002 0.00000 0.00534 0.00534 -1.04264 D21 0.59574 0.00005 0.00000 0.00842 0.00843 0.60416 D22 -2.95806 0.00016 0.00000 0.00658 0.00657 -2.95148 D23 1.92342 -0.00018 0.00000 -0.00285 -0.00286 1.92056 D24 -2.71605 -0.00015 0.00000 0.00023 0.00023 -2.71582 D25 0.01334 -0.00004 0.00000 -0.00162 -0.00162 0.01172 D26 0.90224 0.00004 0.00000 0.00263 0.00263 0.90488 D27 -1.23810 0.00009 0.00000 0.00416 0.00416 -1.23394 D28 3.03340 0.00015 0.00000 0.00389 0.00389 3.03729 D29 -1.21423 -0.00019 0.00000 -0.00118 -0.00118 -1.21541 D30 2.92861 -0.00015 0.00000 0.00035 0.00035 2.92895 D31 0.91692 -0.00008 0.00000 0.00008 0.00008 0.91701 D32 3.05880 -0.00006 0.00000 0.00115 0.00115 3.05995 D33 0.91846 -0.00002 0.00000 0.00268 0.00267 0.92113 D34 -1.09323 0.00005 0.00000 0.00241 0.00241 -1.09082 D35 0.00246 0.00003 0.00000 -0.00253 -0.00253 -0.00007 D36 1.80599 -0.00016 0.00000 -0.00419 -0.00419 1.80180 D37 -1.78068 0.00004 0.00000 -0.00403 -0.00402 -1.78471 D38 -1.79900 0.00003 0.00000 -0.00125 -0.00125 -1.80025 D39 0.00453 -0.00016 0.00000 -0.00290 -0.00290 0.00163 D40 2.70104 0.00005 0.00000 -0.00274 -0.00274 2.69830 D41 1.78825 0.00001 0.00000 -0.00215 -0.00214 1.78610 D42 -2.69141 -0.00018 0.00000 -0.00380 -0.00380 -2.69521 D43 0.00511 0.00003 0.00000 -0.00364 -0.00364 0.00147 Item Value Threshold Converged? Maximum Force 0.002170 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.017488 0.001800 NO RMS Displacement 0.003424 0.001200 NO Predicted change in Energy=-1.963910D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216260 -0.584089 -0.370437 2 6 0 -0.763302 0.679215 -0.040876 3 6 0 0.595509 0.928613 0.169536 4 6 0 1.533627 -0.079759 0.055746 5 6 0 -0.543244 -1.647533 1.334206 6 6 0 0.801858 -1.400861 1.542824 7 1 0 1.117535 -0.709326 2.337288 8 1 0 -1.297191 -1.150792 1.961979 9 1 0 -2.293179 -0.802283 -0.356237 10 1 0 -1.487654 1.466269 0.223587 11 1 0 0.890503 1.902493 0.592070 12 1 0 1.418287 -0.885632 -0.685134 13 1 0 2.564930 0.088049 0.395963 14 1 0 -0.617611 -1.258771 -1.001372 15 1 0 1.550727 -2.151225 1.248345 16 1 0 -0.864051 -2.594515 0.875159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381925 0.000000 3 C 2.421227 1.397441 0.000000 4 C 2.828049 2.421005 1.381965 0.000000 5 C 2.118884 2.711647 3.047908 2.899271 0.000000 6 C 2.898359 3.047056 2.712001 2.119481 1.383353 7 H 3.576879 3.334856 2.766678 2.403107 2.155132 8 H 2.401639 2.765030 3.334530 3.576922 1.099676 9 H 1.098893 2.152861 3.408365 3.916149 2.575717 10 H 2.151856 1.101853 2.152106 3.398016 3.438189 11 H 3.398228 2.152232 1.101816 2.151877 3.899882 12 H 2.670355 2.761004 2.167697 1.100745 2.916475 13 H 3.916189 3.408436 2.153239 1.098860 3.681479 14 H 1.100752 2.167848 2.761763 2.671216 2.368880 15 H 3.568274 3.876623 3.400245 2.390304 2.155409 16 H 2.391104 3.400967 3.878228 3.569916 1.100189 6 7 8 9 10 6 C 0.000000 7 H 1.099567 0.000000 8 H 2.155048 2.483275 0.000000 9 H 3.680215 4.347033 2.547072 0.000000 10 H 3.899062 3.998494 3.147585 2.476165 0.000000 11 H 3.438596 3.149433 3.998151 4.283799 2.445751 12 H 2.368384 3.042462 3.801492 3.726942 3.847298 13 H 2.576930 2.549412 4.347771 4.995971 4.283998 14 H 2.916851 3.802536 3.042194 1.852595 3.111807 15 H 1.100258 1.858097 3.101738 4.378349 4.834060 16 H 2.155421 3.101362 1.858259 2.602084 4.159735 11 12 13 14 15 11 H 0.000000 12 H 3.111824 0.000000 13 H 2.476767 1.852463 0.000000 14 H 3.847994 2.093829 3.727605 0.000000 15 H 4.159233 2.314650 2.601828 3.249522 0.000000 16 H 4.835461 3.250210 4.379919 2.316531 2.483330 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 0.378865 -1.415035 0.512294 2 6 0 1.252882 -0.702629 -0.286636 3 6 0 1.257818 0.694802 -0.286685 4 6 0 0.388337 1.412998 0.512079 5 6 0 -1.458501 -0.687278 -0.251990 6 6 0 -1.453963 0.696068 -0.252213 7 1 0 -1.297959 1.245477 -1.191819 8 1 0 -1.304533 -1.237789 -1.191415 9 1 0 0.263873 -2.498593 0.370012 10 1 0 1.840137 -1.228779 -1.056297 11 1 0 1.848434 1.216958 -1.056442 12 1 0 0.092522 1.046547 1.506989 13 1 0 0.280427 2.497350 0.370556 14 1 0 0.086086 -1.047271 1.507626 15 1 0 -1.996193 1.247927 0.530095 16 1 0 -2.005418 -1.235385 0.529596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770105 3.8572562 2.4537424 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 142.1952905951 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000237 0.000173 -0.002760 Ang= -0.32 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) = 0.111655147088 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 -0.000038105 -0.000080291 0.000110815 2 6 0.000075895 0.000111342 -0.000059752 3 6 -0.000026747 -0.000078896 -0.000019585 4 6 -0.000055966 -0.000043345 0.000107102 5 6 0.000356232 0.000234260 -0.000024122 6 6 -0.000307284 -0.000068675 -0.000188159 7 1 -0.000020164 0.000048759 -0.000014511 8 1 0.000039962 -0.000047568 0.000028826 9 1 -0.000007412 -0.000015840 -0.000028003 10 1 0.000002870 -0.000032780 0.000040047 11 1 -0.000008640 -0.000009638 0.000021464 12 1 0.000018298 -0.000006052 -0.000031793 13 1 -0.000002397 0.000012115 0.000016442 14 1 0.000002241 -0.000007454 0.000006311 15 1 -0.000050144 -0.000024107 0.000047860 16 1 0.000021360 0.000008169 -0.000012940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356232 RMS 0.000091593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000419746 RMS 0.000053128 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 28 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07375 0.00170 0.00760 0.01072 0.01263 Eigenvalues --- 0.01892 0.02200 0.02609 0.03048 0.03609 Eigenvalues --- 0.03650 0.04257 0.04373 0.04695 0.05238 Eigenvalues --- 0.05674 0.05927 0.06418 0.06773 0.07068 Eigenvalues --- 0.07705 0.08527 0.10056 0.10787 0.11301 Eigenvalues --- 0.12259 0.14310 0.15006 0.37900 0.38249 Eigenvalues --- 0.38875 0.38956 0.39008 0.40635 0.40925 Eigenvalues --- 0.42110 0.42177 0.42429 0.45201 0.58827 Eigenvalues --- 0.65250 0.85204 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D40 D24 1 -0.56113 -0.51963 0.22511 -0.21396 0.17518 D5 D6 D21 D37 R12 1 -0.17432 -0.16516 0.16059 -0.14735 0.13936 RFO step: Lambda0=6.958383401D-08 Lambda=-1.16768730D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079670 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61146 0.00003 0.00000 -0.00016 -0.00016 2.61130 R2 4.00411 -0.00009 0.00000 0.00106 0.00106 4.00517 R3 2.07661 0.00001 0.00000 -0.00005 -0.00005 2.07655 R4 2.08012 0.00000 0.00000 -0.00003 -0.00003 2.08009 R5 2.64078 -0.00006 0.00000 0.00003 0.00003 2.64081 R6 2.08220 -0.00002 0.00000 -0.00003 -0.00003 2.08217 R7 2.61154 -0.00004 0.00000 -0.00005 -0.00005 2.61148 R8 2.08213 0.00000 0.00000 0.00005 0.00005 2.08218 R9 4.00524 -0.00012 0.00000 -0.00086 -0.00086 4.00438 R10 2.08011 0.00002 0.00000 0.00007 0.00007 2.08018 R11 2.07654 0.00000 0.00000 0.00005 0.00005 2.07659 R12 2.61416 -0.00042 0.00000 -0.00108 -0.00108 2.61307 R13 2.07809 -0.00003 0.00000 -0.00003 -0.00003 2.07805 R14 2.07906 -0.00001 0.00000 0.00001 0.00001 2.07906 R15 2.07788 0.00001 0.00000 0.00016 0.00016 2.07804 R16 2.07919 -0.00003 0.00000 -0.00004 -0.00004 2.07914 A1 1.73437 -0.00007 0.00000 -0.00067 -0.00067 1.73369 A2 2.09399 0.00002 0.00000 0.00054 0.00054 2.09453 A3 2.11618 0.00001 0.00000 0.00004 0.00004 2.11623 A4 1.77341 0.00005 0.00000 0.00031 0.00031 1.77372 A5 1.55156 0.00001 0.00000 -0.00069 -0.00069 1.55086 A6 2.00279 -0.00001 0.00000 -0.00018 -0.00018 2.00261 A7 2.11504 -0.00002 0.00000 -0.00008 -0.00008 2.11495 A8 2.08834 0.00000 0.00000 -0.00015 -0.00015 2.08819 A9 2.06645 0.00002 0.00000 -0.00005 -0.00005 2.06639 A10 2.11466 0.00003 0.00000 0.00047 0.00047 2.11513 A11 2.06669 -0.00002 0.00000 -0.00034 -0.00034 2.06635 A12 2.08837 -0.00001 0.00000 -0.00019 -0.00019 2.08818 A13 1.73419 -0.00005 0.00000 -0.00038 -0.00038 1.73381 A14 2.11588 0.00001 0.00000 0.00009 0.00009 2.11597 A15 2.09460 0.00000 0.00000 0.00004 0.00004 2.09464 A16 1.55052 0.00004 0.00000 0.00074 0.00074 1.55126 A17 1.77419 0.00002 0.00000 -0.00005 -0.00005 1.77414 A18 2.00263 0.00000 0.00000 -0.00024 -0.00024 2.00239 A19 1.91843 0.00007 0.00000 0.00041 0.00041 1.91884 A20 1.58558 -0.00001 0.00000 -0.00039 -0.00039 1.58520 A21 1.57450 -0.00003 0.00000 -0.00051 -0.00051 1.57399 A22 2.09441 -0.00001 0.00000 0.00001 0.00001 2.09441 A23 2.09432 -0.00002 0.00000 0.00023 0.00023 2.09456 A24 2.01206 0.00001 0.00000 -0.00005 -0.00005 2.01201 A25 1.91883 0.00004 0.00000 0.00007 0.00007 1.91890 A26 1.58660 -0.00003 0.00000 -0.00049 -0.00049 1.58611 A27 1.57311 0.00002 0.00000 0.00063 0.00063 1.57374 A28 2.09470 -0.00001 0.00000 -0.00044 -0.00044 2.09426 A29 2.09421 -0.00002 0.00000 0.00014 0.00014 2.09435 A30 2.01185 0.00002 0.00000 0.00023 0.00023 2.01208 D1 1.04354 -0.00005 0.00000 -0.00010 -0.00010 1.04344 D2 -1.92034 0.00000 0.00000 0.00179 0.00179 -1.91855 D3 2.95132 -0.00003 0.00000 0.00003 0.00003 2.95135 D4 -0.01256 0.00002 0.00000 0.00192 0.00192 -0.01064 D5 -0.60468 -0.00001 0.00000 0.00113 0.00113 -0.60354 D6 2.71463 0.00003 0.00000 0.00302 0.00302 2.71765 D7 -0.90476 -0.00001 0.00000 0.00050 0.00050 -0.90427 D8 1.23320 -0.00001 0.00000 0.00043 0.00043 1.23363 D9 -3.03781 0.00001 0.00000 0.00037 0.00037 -3.03744 D10 -3.05899 -0.00002 0.00000 0.00005 0.00005 -3.05894 D11 -0.92103 -0.00001 0.00000 -0.00001 -0.00001 -0.92104 D12 1.09115 0.00000 0.00000 -0.00008 -0.00008 1.09107 D13 1.21603 -0.00001 0.00000 0.00036 0.00036 1.21640 D14 -2.92919 -0.00001 0.00000 0.00030 0.00030 -2.92889 D15 -0.91701 0.00001 0.00000 0.00023 0.00023 -0.91678 D16 -0.00037 0.00002 0.00000 -0.00048 -0.00048 -0.00085 D17 -2.96573 0.00004 0.00000 -0.00007 -0.00007 -2.96580 D18 2.96568 -0.00003 0.00000 -0.00236 -0.00236 2.96332 D19 0.00032 -0.00001 0.00000 -0.00194 -0.00194 -0.00163 D20 -1.04264 0.00001 0.00000 -0.00012 -0.00012 -1.04276 D21 0.60416 0.00002 0.00000 0.00054 0.00054 0.60470 D22 -2.95148 0.00002 0.00000 0.00018 0.00018 -2.95130 D23 1.92056 -0.00001 0.00000 -0.00055 -0.00055 1.92001 D24 -2.71582 0.00000 0.00000 0.00011 0.00011 -2.71571 D25 0.01172 0.00000 0.00000 -0.00025 -0.00025 0.01147 D26 0.90488 0.00000 0.00000 0.00044 0.00044 0.90531 D27 -1.23394 0.00002 0.00000 0.00111 0.00111 -1.23283 D28 3.03729 0.00000 0.00000 0.00088 0.00088 3.03817 D29 -1.21541 -0.00001 0.00000 0.00024 0.00024 -1.21517 D30 2.92895 0.00001 0.00000 0.00092 0.00092 2.92987 D31 0.91701 -0.00001 0.00000 0.00068 0.00068 0.91769 D32 3.05995 -0.00002 0.00000 0.00032 0.00032 3.06027 D33 0.92113 0.00000 0.00000 0.00100 0.00100 0.92213 D34 -1.09082 -0.00002 0.00000 0.00077 0.00077 -1.09005 D35 -0.00007 0.00001 0.00000 -0.00070 -0.00070 -0.00077 D36 1.80180 -0.00001 0.00000 -0.00149 -0.00149 1.80031 D37 -1.78471 -0.00003 0.00000 -0.00161 -0.00161 -1.78632 D38 -1.80025 -0.00002 0.00000 -0.00049 -0.00049 -1.80073 D39 0.00163 -0.00004 0.00000 -0.00128 -0.00128 0.00035 D40 2.69830 -0.00006 0.00000 -0.00140 -0.00140 2.69691 D41 1.78610 0.00002 0.00000 -0.00095 -0.00095 1.78515 D42 -2.69521 0.00000 0.00000 -0.00175 -0.00175 -2.69695 D43 0.00147 -0.00002 0.00000 -0.00186 -0.00186 -0.00039 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004202 0.001800 NO RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-5.490798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216721 -0.583779 -0.370908 2 6 0 -0.763418 0.679183 -0.040873 3 6 0 0.595534 0.928042 0.169363 4 6 0 1.533685 -0.080261 0.055590 5 6 0 -0.542716 -1.647299 1.333994 6 6 0 0.801735 -1.400423 1.542763 7 1 0 1.116628 -0.707727 2.336648 8 1 0 -1.296882 -1.150711 1.961596 9 1 0 -2.293555 -0.802263 -0.356791 10 1 0 -1.487534 1.465679 0.225811 11 1 0 0.890587 1.901776 0.592256 12 1 0 1.418703 -0.885967 -0.685586 13 1 0 2.564983 0.087527 0.395920 14 1 0 -0.617937 -1.258734 -1.001392 15 1 0 1.550839 -2.151078 1.249715 16 1 0 -0.863448 -2.594113 0.874538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381839 0.000000 3 C 2.421108 1.397455 0.000000 4 C 2.828457 2.421311 1.381936 0.000000 5 C 2.119445 2.711362 3.047024 2.898511 0.000000 6 C 2.898829 3.046698 2.711180 2.119024 1.382779 7 H 3.576415 3.333272 2.764852 2.402266 2.154421 8 H 2.401752 2.764594 3.333849 3.576427 1.099659 9 H 1.098865 2.153092 3.408464 3.916518 2.576485 10 H 2.151671 1.101835 2.152072 3.398040 3.436769 11 H 3.398002 2.152050 1.101841 2.151757 3.898777 12 H 2.671292 2.761703 2.167758 1.100784 2.916417 13 H 3.916626 3.408680 2.153259 1.098887 3.680678 14 H 1.100735 2.167783 2.761370 2.671233 2.368685 15 H 3.569627 3.877084 3.400110 2.390505 2.154963 16 H 2.391104 3.400360 3.877044 3.568805 1.100193 6 7 8 9 10 6 C 0.000000 7 H 1.099654 0.000000 8 H 2.154522 2.482323 0.000000 9 H 3.680614 4.346596 2.547487 0.000000 10 H 3.897391 3.995121 3.145599 2.476419 0.000000 11 H 3.437423 3.146984 3.997223 4.283839 2.445389 12 H 2.368725 3.042519 3.801587 3.727730 3.847999 13 H 2.576487 2.548840 4.347248 4.996367 4.283822 14 H 2.916894 3.801952 3.041699 1.852451 3.112017 15 H 1.100235 1.858286 3.101132 4.379444 4.833324 16 H 2.155052 3.101115 1.858216 2.602327 4.158394 11 12 13 14 15 11 H 0.000000 12 H 3.111800 0.000000 13 H 2.476620 1.852378 0.000000 14 H 3.847620 2.094418 3.727717 0.000000 15 H 4.158583 2.315893 2.601693 3.250746 0.000000 16 H 4.834184 3.249609 4.378858 2.315735 2.483106 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 0.384115 -1.414193 0.512320 2 6 0 1.255122 -0.698543 -0.286849 3 6 0 1.255023 0.698912 -0.286473 4 6 0 0.383269 1.414264 0.512316 5 6 0 -1.456004 -0.691585 -0.251778 6 6 0 -1.455931 0.691194 -0.252391 7 1 0 -1.300491 1.240464 -1.192274 8 1 0 -1.300309 -1.241858 -1.191037 9 1 0 0.272512 -2.498111 0.370294 10 1 0 1.842419 -1.222279 -1.058097 11 1 0 1.843515 1.223109 -1.056505 12 1 0 0.089030 1.047177 1.507502 13 1 0 0.271659 2.498257 0.370700 14 1 0 0.089722 -1.047241 1.507457 15 1 0 -2.000938 1.241647 0.528946 16 1 0 -2.000676 -1.241459 0.530141 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765612 3.8584633 2.4542764 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 142.2012745799 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000018 -0.000021 -0.001671 Ang= -0.19 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) = 0.111654791633 A.U. after 10 cycles NFock= 9 Conv=0.60D-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 -0.000016640 -0.000013945 0.000011186 2 6 -0.000009971 -0.000042702 0.000009935 3 6 0.000101872 -0.000005334 0.000004380 4 6 -0.000057795 0.000049878 -0.000054675 5 6 -0.000152610 0.000011753 -0.000003352 6 6 0.000139027 -0.000001614 0.000037681 7 1 0.000026786 0.000000537 -0.000009290 8 1 -0.000004909 -0.000023316 0.000009926 9 1 -0.000013671 0.000008569 -0.000001930 10 1 0.000001482 0.000017901 -0.000033319 11 1 -0.000000432 -0.000010624 0.000026224 12 1 -0.000006927 -0.000010098 0.000012352 13 1 -0.000015931 0.000022333 0.000017524 14 1 0.000007045 0.000000225 -0.000027271 15 1 -0.000004704 0.000003512 0.000007844 16 1 0.000007378 -0.000007075 -0.000007214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152610 RMS 0.000038845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149298 RMS 0.000021260 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 28 29 30 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07412 0.00033 0.01026 0.01177 0.01284 Eigenvalues --- 0.01883 0.02157 0.02600 0.03083 0.03539 Eigenvalues --- 0.03654 0.04259 0.04385 0.04704 0.05229 Eigenvalues --- 0.05640 0.05930 0.06424 0.06738 0.07066 Eigenvalues --- 0.07685 0.08566 0.10065 0.10795 0.11299 Eigenvalues --- 0.12259 0.14433 0.15057 0.38104 0.38249 Eigenvalues --- 0.38880 0.38955 0.39009 0.40667 0.40935 Eigenvalues --- 0.42110 0.42180 0.42430 0.45290 0.59766 Eigenvalues --- 0.65278 0.85272 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D40 D5 1 0.56237 0.51661 -0.22643 0.21297 0.18039 D24 D6 D21 D37 R12 1 -0.17607 0.17237 -0.16074 0.14335 -0.13641 RFO step: Lambda0=8.608871463D-10 Lambda=-2.42265759D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052190 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 0.00001 0.00000 0.00007 0.00007 2.61137 R2 4.00517 0.00002 0.00000 -0.00014 -0.00014 4.00503 R3 2.07655 0.00001 0.00000 0.00003 0.00003 2.07659 R4 2.08009 0.00002 0.00000 0.00006 0.00006 2.08015 R5 2.64081 0.00004 0.00000 0.00006 0.00006 2.64087 R6 2.08217 0.00000 0.00000 0.00002 0.00002 2.08219 R7 2.61148 -0.00008 0.00000 -0.00010 -0.00010 2.61138 R8 2.08218 0.00000 0.00000 -0.00002 -0.00002 2.08216 R9 4.00438 0.00001 0.00000 0.00011 0.00011 4.00449 R10 2.08018 0.00000 0.00000 -0.00002 -0.00002 2.08016 R11 2.07659 -0.00001 0.00000 0.00000 0.00000 2.07659 R12 2.61307 0.00015 0.00000 0.00039 0.00039 2.61347 R13 2.07805 0.00000 0.00000 -0.00003 -0.00003 2.07802 R14 2.07906 0.00001 0.00000 0.00003 0.00003 2.07909 R15 2.07804 0.00000 0.00000 -0.00003 -0.00003 2.07801 R16 2.07914 -0.00001 0.00000 -0.00002 -0.00002 2.07912 A1 1.73369 0.00000 0.00000 0.00021 0.00021 1.73391 A2 2.09453 0.00000 0.00000 -0.00022 -0.00022 2.09431 A3 2.11623 -0.00001 0.00000 -0.00017 -0.00017 2.11606 A4 1.77372 0.00001 0.00000 0.00022 0.00022 1.77393 A5 1.55086 0.00001 0.00000 0.00011 0.00011 1.55098 A6 2.00261 0.00000 0.00000 0.00018 0.00018 2.00279 A7 2.11495 0.00002 0.00000 0.00018 0.00018 2.11513 A8 2.08819 0.00000 0.00000 -0.00001 -0.00001 2.08818 A9 2.06639 -0.00001 0.00000 -0.00010 -0.00010 2.06630 A10 2.11513 -0.00001 0.00000 -0.00026 -0.00026 2.11487 A11 2.06635 0.00001 0.00000 0.00007 0.00007 2.06642 A12 2.08818 0.00000 0.00000 0.00013 0.00013 2.08831 A13 1.73381 0.00002 0.00000 -0.00005 -0.00005 1.73376 A14 2.11597 0.00001 0.00000 0.00011 0.00011 2.11608 A15 2.09464 -0.00002 0.00000 -0.00013 -0.00013 2.09450 A16 1.55126 -0.00001 0.00000 -0.00007 -0.00007 1.55119 A17 1.77414 -0.00002 0.00000 -0.00011 -0.00011 1.77402 A18 2.00239 0.00001 0.00000 0.00012 0.00012 2.00251 A19 1.91884 -0.00002 0.00000 0.00010 0.00010 1.91894 A20 1.58520 0.00002 0.00000 0.00019 0.00019 1.58538 A21 1.57399 0.00000 0.00000 0.00010 0.00010 1.57409 A22 2.09441 0.00000 0.00000 0.00015 0.00015 2.09457 A23 2.09456 0.00000 0.00000 -0.00033 -0.00033 2.09422 A24 2.01201 0.00000 0.00000 0.00002 0.00002 2.01203 A25 1.91890 -0.00002 0.00000 -0.00024 -0.00024 1.91866 A26 1.58611 -0.00001 0.00000 0.00007 0.00007 1.58618 A27 1.57374 0.00001 0.00000 0.00000 0.00000 1.57374 A28 2.09426 0.00001 0.00000 0.00022 0.00022 2.09448 A29 2.09435 0.00000 0.00000 -0.00008 -0.00008 2.09427 A30 2.01208 -0.00001 0.00000 -0.00008 -0.00008 2.01200 D1 1.04344 0.00001 0.00000 -0.00033 -0.00033 1.04310 D2 -1.91855 -0.00001 0.00000 -0.00076 -0.00076 -1.91932 D3 2.95135 0.00001 0.00000 -0.00001 -0.00001 2.95134 D4 -0.01064 0.00000 0.00000 -0.00044 -0.00044 -0.01108 D5 -0.60354 0.00000 0.00000 -0.00056 -0.00056 -0.60411 D6 2.71765 -0.00002 0.00000 -0.00099 -0.00099 2.71666 D7 -0.90427 0.00001 0.00000 0.00090 0.00090 -0.90337 D8 1.23363 0.00001 0.00000 0.00117 0.00117 1.23480 D9 -3.03744 0.00001 0.00000 0.00119 0.00119 -3.03625 D10 -3.05894 0.00000 0.00000 0.00099 0.00099 -3.05795 D11 -0.92104 0.00001 0.00000 0.00126 0.00126 -0.91978 D12 1.09107 0.00001 0.00000 0.00128 0.00128 1.09235 D13 1.21640 0.00000 0.00000 0.00076 0.00076 1.21716 D14 -2.92889 0.00000 0.00000 0.00104 0.00104 -2.92785 D15 -0.91678 0.00000 0.00000 0.00106 0.00106 -0.91572 D16 -0.00085 0.00001 0.00000 0.00031 0.00031 -0.00053 D17 -2.96580 0.00000 0.00000 0.00064 0.00064 -2.96516 D18 2.96332 0.00002 0.00000 0.00075 0.00075 2.96407 D19 -0.00163 0.00002 0.00000 0.00108 0.00108 -0.00055 D20 -1.04276 -0.00002 0.00000 -0.00042 -0.00042 -1.04319 D21 0.60470 -0.00001 0.00000 -0.00051 -0.00051 0.60420 D22 -2.95130 -0.00001 0.00000 -0.00020 -0.00020 -2.95150 D23 1.92001 -0.00002 0.00000 -0.00076 -0.00076 1.91925 D24 -2.71571 -0.00001 0.00000 -0.00085 -0.00085 -2.71655 D25 0.01147 0.00000 0.00000 -0.00054 -0.00054 0.01093 D26 0.90531 0.00000 0.00000 0.00096 0.00096 0.90627 D27 -1.23283 0.00000 0.00000 0.00075 0.00075 -1.23208 D28 3.03817 0.00001 0.00000 0.00082 0.00082 3.03899 D29 -1.21517 0.00000 0.00000 0.00087 0.00087 -1.21431 D30 2.92987 -0.00001 0.00000 0.00065 0.00065 2.93052 D31 0.91769 0.00000 0.00000 0.00073 0.00073 0.91841 D32 3.06027 -0.00001 0.00000 0.00077 0.00077 3.06104 D33 0.92213 -0.00002 0.00000 0.00055 0.00055 0.92268 D34 -1.09005 -0.00001 0.00000 0.00063 0.00063 -1.08943 D35 -0.00077 0.00002 0.00000 -0.00090 -0.00090 -0.00167 D36 1.80031 0.00000 0.00000 -0.00086 -0.00086 1.79945 D37 -1.78632 0.00001 0.00000 -0.00071 -0.00071 -1.78703 D38 -1.80073 0.00000 0.00000 -0.00129 -0.00129 -1.80202 D39 0.00035 -0.00001 0.00000 -0.00125 -0.00125 -0.00090 D40 2.69691 -0.00001 0.00000 -0.00109 -0.00109 2.69581 D41 1.78515 0.00001 0.00000 -0.00088 -0.00088 1.78428 D42 -2.69695 -0.00001 0.00000 -0.00083 -0.00083 -2.69779 D43 -0.00039 0.00000 0.00000 -0.00068 -0.00068 -0.00107 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002229 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-1.207028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216877 -0.583699 -0.370700 2 6 0 -0.763274 0.679255 -0.040887 3 6 0 0.595716 0.928087 0.169344 4 6 0 1.533565 -0.080405 0.055365 5 6 0 -0.542693 -1.647534 1.333839 6 6 0 0.801803 -1.400146 1.543090 7 1 0 1.116399 -0.707078 2.336742 8 1 0 -1.297323 -1.151891 1.961598 9 1 0 -2.293822 -0.801714 -0.356456 10 1 0 -1.487250 1.466074 0.225265 11 1 0 0.890839 1.901623 0.592618 12 1 0 1.418179 -0.886284 -0.685543 13 1 0 2.564942 0.087271 0.395498 14 1 0 -0.618337 -1.258597 -1.001530 15 1 0 1.551184 -2.150691 1.250505 16 1 0 -0.862567 -2.594420 0.873898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381877 0.000000 3 C 2.421289 1.397487 0.000000 4 C 2.828386 2.421118 1.381885 0.000000 5 C 2.119369 2.711545 3.047269 2.898489 0.000000 6 C 2.899008 3.046696 2.711147 2.119084 1.382988 7 H 3.576261 3.332899 2.764506 2.402380 2.154729 8 H 2.401859 2.765547 3.334979 3.577112 1.099641 9 H 1.098883 2.153005 3.408535 3.916475 2.576619 10 H 2.151707 1.101845 2.152047 3.397909 3.437394 11 H 3.398128 2.152116 1.101830 2.151783 3.898838 12 H 2.670994 2.761382 2.167768 1.100772 2.915892 13 H 3.916557 3.408504 2.153130 1.098884 3.680683 14 H 1.100765 2.167744 2.761605 2.671300 2.368743 15 H 3.570145 3.877242 3.400104 2.390556 2.155094 16 H 2.391142 3.400535 3.876989 3.568152 1.100208 6 7 8 9 10 6 C 0.000000 7 H 1.099636 0.000000 8 H 2.154788 2.482871 0.000000 9 H 3.680936 4.346479 2.547353 0.000000 10 H 3.897646 3.994986 3.147168 2.476251 0.000000 11 H 3.437005 3.146136 3.998263 4.283788 2.445396 12 H 2.368708 3.042596 3.801560 3.727520 3.847684 13 H 2.576439 2.549058 4.348021 4.996331 4.283730 14 H 2.917520 3.802308 3.041798 1.852596 3.111891 15 H 1.100225 1.858216 3.101169 4.380198 4.833652 16 H 2.155048 3.101335 1.858224 2.603086 4.159154 11 12 13 14 15 11 H 0.000000 12 H 3.111946 0.000000 13 H 2.476561 1.852437 0.000000 14 H 3.847845 2.094246 3.727777 0.000000 15 H 4.158140 2.316182 2.601388 3.251817 0.000000 16 H 4.834041 3.248289 4.378145 2.315448 2.482925 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 0.384002 -1.414366 0.512015 2 6 0 1.255119 -0.698490 -0.286898 3 6 0 1.255098 0.698997 -0.286441 4 6 0 0.383390 1.414020 0.512606 5 6 0 -1.456186 -0.691532 -0.251492 6 6 0 -1.455829 0.691455 -0.252697 7 1 0 -1.299921 1.240494 -1.192616 8 1 0 -1.301413 -1.242375 -1.190549 9 1 0 0.272658 -2.498276 0.369587 10 1 0 1.842892 -1.222124 -1.057867 11 1 0 1.843230 1.223271 -1.056679 12 1 0 0.088904 1.046532 1.507557 13 1 0 0.271855 2.498055 0.371277 14 1 0 0.089915 -1.047713 1.507386 15 1 0 -2.000936 1.242274 0.528297 16 1 0 -2.000745 -1.240649 0.531057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764966 3.8582479 2.4541626 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 142.1994953543 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000008 0.000037 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) = 0.111654708044 A.U. after 10 cycles NFock= 9 Conv=0.31D-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 0.000023316 0.000007113 0.000022025 2 6 0.000005645 0.000012751 0.000009885 3 6 -0.000028724 -0.000032039 0.000000094 4 6 0.000013359 -0.000006268 0.000000579 5 6 0.000050110 0.000036667 -0.000000707 6 6 -0.000054201 -0.000004038 -0.000032469 7 1 0.000001201 -0.000006372 0.000004147 8 1 0.000007243 -0.000002031 -0.000000273 9 1 0.000003581 -0.000009716 -0.000002255 10 1 -0.000001428 0.000002288 -0.000010874 11 1 0.000002159 -0.000002257 0.000001970 12 1 0.000001405 -0.000001382 -0.000002936 13 1 -0.000004416 0.000009863 0.000011441 14 1 -0.000012558 -0.000003334 -0.000004708 15 1 -0.000007688 0.000002178 -0.000002313 16 1 0.000000994 -0.000003424 0.000006394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054201 RMS 0.000015973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064819 RMS 0.000008993 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 28 29 30 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07382 0.00131 0.01114 0.01187 0.01274 Eigenvalues --- 0.01884 0.02131 0.02519 0.03125 0.03442 Eigenvalues --- 0.03645 0.04256 0.04385 0.04704 0.05210 Eigenvalues --- 0.05621 0.05935 0.06408 0.06709 0.07060 Eigenvalues --- 0.07666 0.08601 0.10088 0.10817 0.11302 Eigenvalues --- 0.12265 0.14537 0.15081 0.38200 0.38254 Eigenvalues --- 0.38884 0.38956 0.39009 0.40684 0.40941 Eigenvalues --- 0.42106 0.42178 0.42431 0.45349 0.60338 Eigenvalues --- 0.65287 0.85249 Eigenvectors required to have negative eigenvalues: R2 R9 D40 D42 D5 1 0.56021 0.51806 0.22129 -0.22112 0.17899 D6 D24 D21 D37 R12 1 0.17173 -0.17025 -0.15876 0.14909 -0.13950 RFO step: Lambda0=1.947714066D-09 Lambda=-9.14094752D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068476 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 -0.00001 0.00000 0.00000 0.00000 2.61137 R2 4.00503 -0.00002 0.00000 -0.00018 -0.00018 4.00484 R3 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R4 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08013 R5 2.64087 -0.00002 0.00000 -0.00001 -0.00001 2.64085 R6 2.08219 0.00000 0.00000 0.00000 0.00000 2.08218 R7 2.61138 -0.00001 0.00000 0.00000 0.00000 2.61139 R8 2.08216 0.00000 0.00000 0.00001 0.00001 2.08217 R9 4.00449 -0.00002 0.00000 0.00027 0.00027 4.00475 R10 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R12 2.61347 -0.00006 0.00000 -0.00007 -0.00007 2.61340 R13 2.07802 -0.00001 0.00000 0.00001 0.00001 2.07803 R14 2.07909 0.00000 0.00000 0.00001 0.00001 2.07910 R15 2.07801 0.00000 0.00000 -0.00001 -0.00001 2.07800 R16 2.07912 -0.00001 0.00000 0.00001 0.00001 2.07913 A1 1.73391 0.00000 0.00000 -0.00006 -0.00006 1.73385 A2 2.09431 0.00000 0.00000 -0.00002 -0.00002 2.09429 A3 2.11606 0.00001 0.00000 0.00001 0.00001 2.11607 A4 1.77393 0.00000 0.00000 -0.00008 -0.00008 1.77385 A5 1.55098 0.00000 0.00000 0.00011 0.00011 1.55109 A6 2.00279 -0.00001 0.00000 0.00003 0.00003 2.00282 A7 2.11513 -0.00001 0.00000 0.00000 0.00000 2.11513 A8 2.08818 0.00000 0.00000 -0.00002 -0.00002 2.08816 A9 2.06630 0.00001 0.00000 0.00001 0.00001 2.06631 A10 2.11487 0.00001 0.00000 0.00010 0.00010 2.11497 A11 2.06642 -0.00001 0.00000 -0.00004 -0.00004 2.06639 A12 2.08831 -0.00001 0.00000 -0.00004 -0.00004 2.08827 A13 1.73376 -0.00001 0.00000 0.00018 0.00018 1.73394 A14 2.11608 0.00000 0.00000 0.00004 0.00004 2.11612 A15 2.09450 0.00000 0.00000 -0.00003 -0.00003 2.09447 A16 1.55119 0.00001 0.00000 -0.00016 -0.00016 1.55104 A17 1.77402 0.00000 0.00000 -0.00001 -0.00001 1.77401 A18 2.00251 0.00000 0.00000 -0.00002 -0.00002 2.00249 A19 1.91894 0.00001 0.00000 -0.00006 -0.00006 1.91887 A20 1.58538 0.00000 0.00000 0.00024 0.00024 1.58562 A21 1.57409 0.00000 0.00000 -0.00019 -0.00019 1.57390 A22 2.09457 0.00000 0.00000 0.00000 0.00000 2.09456 A23 2.09422 0.00000 0.00000 0.00003 0.00003 2.09426 A24 2.01203 0.00000 0.00000 -0.00002 -0.00002 2.01201 A25 1.91866 0.00001 0.00000 0.00014 0.00014 1.91880 A26 1.58618 0.00000 0.00000 -0.00034 -0.00034 1.58585 A27 1.57374 0.00000 0.00000 0.00012 0.00012 1.57387 A28 2.09448 0.00000 0.00000 0.00008 0.00008 2.09456 A29 2.09427 0.00000 0.00000 -0.00009 -0.00009 2.09418 A30 2.01200 0.00000 0.00000 0.00005 0.00005 2.01205 D1 1.04310 -0.00001 0.00000 0.00001 0.00001 1.04311 D2 -1.91932 0.00000 0.00000 0.00003 0.00003 -1.91929 D3 2.95134 -0.00001 0.00000 -0.00014 -0.00014 2.95120 D4 -0.01108 0.00000 0.00000 -0.00011 -0.00011 -0.01119 D5 -0.60411 -0.00001 0.00000 -0.00009 -0.00009 -0.60419 D6 2.71666 0.00000 0.00000 -0.00007 -0.00007 2.71659 D7 -0.90337 -0.00001 0.00000 -0.00113 -0.00113 -0.90450 D8 1.23480 0.00000 0.00000 -0.00105 -0.00105 1.23375 D9 -3.03625 0.00000 0.00000 -0.00107 -0.00107 -3.03732 D10 -3.05795 -0.00001 0.00000 -0.00106 -0.00106 -3.05902 D11 -0.91978 -0.00001 0.00000 -0.00098 -0.00098 -0.92076 D12 1.09235 0.00000 0.00000 -0.00100 -0.00100 1.09135 D13 1.21716 0.00000 0.00000 -0.00111 -0.00111 1.21605 D14 -2.92785 0.00000 0.00000 -0.00103 -0.00103 -2.92888 D15 -0.91572 0.00000 0.00000 -0.00105 -0.00105 -0.91677 D16 -0.00053 0.00000 0.00000 0.00029 0.00029 -0.00024 D17 -2.96516 0.00001 0.00000 0.00010 0.00010 -2.96505 D18 2.96407 0.00000 0.00000 0.00027 0.00027 2.96434 D19 -0.00055 0.00000 0.00000 0.00008 0.00008 -0.00047 D20 -1.04319 0.00000 0.00000 0.00025 0.00025 -1.04294 D21 0.60420 0.00000 0.00000 0.00018 0.00018 0.60438 D22 -2.95150 0.00001 0.00000 0.00016 0.00016 -2.95135 D23 1.91925 0.00000 0.00000 0.00044 0.00044 1.91969 D24 -2.71655 0.00000 0.00000 0.00038 0.00038 -2.71618 D25 0.01093 0.00001 0.00000 0.00035 0.00035 0.01128 D26 0.90627 -0.00001 0.00000 -0.00136 -0.00136 0.90491 D27 -1.23208 0.00000 0.00000 -0.00133 -0.00133 -1.23342 D28 3.03899 0.00000 0.00000 -0.00138 -0.00138 3.03761 D29 -1.21431 0.00000 0.00000 -0.00139 -0.00139 -1.21570 D30 2.93052 0.00000 0.00000 -0.00136 -0.00136 2.92916 D31 0.91841 0.00000 0.00000 -0.00141 -0.00141 0.91700 D32 3.06104 -0.00001 0.00000 -0.00134 -0.00134 3.05970 D33 0.92268 -0.00001 0.00000 -0.00131 -0.00131 0.92137 D34 -1.08943 -0.00001 0.00000 -0.00136 -0.00136 -1.09078 D35 -0.00167 0.00000 0.00000 0.00145 0.00145 -0.00022 D36 1.79945 0.00000 0.00000 0.00116 0.00116 1.80060 D37 -1.78703 0.00000 0.00000 0.00125 0.00125 -1.78578 D38 -1.80202 0.00000 0.00000 0.00120 0.00120 -1.80082 D39 -0.00090 0.00000 0.00000 0.00091 0.00091 0.00001 D40 2.69581 0.00000 0.00000 0.00100 0.00100 2.69681 D41 1.78428 0.00000 0.00000 0.00118 0.00118 1.78546 D42 -2.69779 0.00001 0.00000 0.00089 0.00089 -2.69690 D43 -0.00107 0.00000 0.00000 0.00098 0.00098 -0.00009 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002328 0.001800 NO RMS Displacement 0.000685 0.001200 YES Predicted change in Energy=-4.473261D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216722 -0.583958 -0.370777 2 6 0 -0.763372 0.679127 -0.041112 3 6 0 0.595520 0.928185 0.169433 4 6 0 1.533677 -0.080039 0.055621 5 6 0 -0.542856 -1.647186 1.334146 6 6 0 0.801856 -1.400636 1.542757 7 1 0 1.117353 -0.708141 2.336545 8 1 0 -1.296898 -1.150776 1.962014 9 1 0 -2.293637 -0.802125 -0.356647 10 1 0 -1.487536 1.465889 0.224693 11 1 0 0.890354 1.901828 0.592675 12 1 0 1.418823 -0.885828 -0.685461 13 1 0 2.564883 0.087890 0.396159 14 1 0 -0.617967 -1.258882 -1.001365 15 1 0 1.550598 -2.151474 1.249273 16 1 0 -0.863592 -2.594021 0.874692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381878 0.000000 3 C 2.421285 1.397479 0.000000 4 C 2.828506 2.421183 1.381886 0.000000 5 C 2.119271 2.711400 3.047128 2.898718 0.000000 6 C 2.898833 3.046965 2.711457 2.119225 1.382952 7 H 3.576719 3.333900 2.765185 2.402177 2.154739 8 H 2.402004 2.765087 3.334167 3.576726 1.099645 9 H 1.098883 2.152993 3.408514 3.916594 2.576459 10 H 2.151697 1.101845 2.152046 3.397972 3.437229 11 H 3.398108 2.152091 1.101835 2.151765 3.898637 12 H 2.671376 2.761566 2.167791 1.100768 2.916618 13 H 3.916644 3.408526 2.153112 1.098886 3.680808 14 H 1.100759 2.167742 2.761627 2.671416 2.368762 15 H 3.569276 3.877094 3.400372 2.390803 2.155008 16 H 2.390868 3.400329 3.877155 3.569017 1.100212 6 7 8 9 10 6 C 0.000000 7 H 1.099630 0.000000 8 H 2.154756 2.482902 0.000000 9 H 3.680765 4.347064 2.547790 0.000000 10 H 3.898150 3.996470 3.146675 2.476216 0.000000 11 H 3.437551 3.147149 3.997193 4.283734 2.445366 12 H 2.368677 3.042199 3.801902 3.727933 3.847841 13 H 2.576560 2.548353 4.347360 4.996405 4.283735 14 H 2.916942 3.802143 3.042079 1.852608 3.111872 15 H 1.100230 1.858244 3.101230 4.379254 4.833771 16 H 2.155039 3.101241 1.858219 2.602329 4.158687 11 12 13 14 15 11 H 0.000000 12 H 3.111903 0.000000 13 H 2.476497 1.852426 0.000000 14 H 3.847868 2.094631 3.727922 0.000000 15 H 4.158883 2.315690 2.602178 3.250349 0.000000 16 H 4.834100 3.249834 4.379050 2.315711 2.482835 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 0.383452 -1.414355 0.512243 2 6 0 1.254970 -0.698939 -0.286646 3 6 0 1.255336 0.698540 -0.286579 4 6 0 0.383911 1.414150 0.512250 5 6 0 -1.456198 -0.691201 -0.251987 6 6 0 -1.455895 0.691750 -0.252187 7 1 0 -1.300458 1.241549 -1.191734 8 1 0 -1.300993 -1.241354 -1.191382 9 1 0 0.271766 -2.498252 0.369986 10 1 0 1.842772 -1.222962 -1.057328 11 1 0 1.843743 1.222404 -1.056894 12 1 0 0.089440 1.047238 1.507415 13 1 0 0.272668 2.498152 0.370420 14 1 0 0.089274 -1.047393 1.507466 15 1 0 -2.000615 1.241893 0.529560 16 1 0 -2.001053 -1.240942 0.529923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764720 3.8581558 2.4540302 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 142.1987165238 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000007 0.000132 Ang= 0.02 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) = 0.111654660648 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 0.000019151 0.000015061 0.000020164 2 6 0.000003706 0.000005025 0.000010930 3 6 -0.000006302 -0.000029927 -0.000009554 4 6 0.000001467 0.000001149 -0.000005664 5 6 0.000019784 0.000028764 -0.000003044 6 6 -0.000025476 -0.000002433 -0.000025670 7 1 0.000000684 -0.000001277 0.000001750 8 1 0.000007577 -0.000007535 0.000003658 9 1 0.000001374 -0.000008988 -0.000008122 10 1 -0.000000619 0.000002597 -0.000007052 11 1 0.000000983 -0.000005051 0.000008872 12 1 -0.000007377 -0.000002427 -0.000001513 13 1 -0.000005090 0.000008349 0.000010434 14 1 -0.000008527 -0.000006179 -0.000004518 15 1 -0.000003470 0.000005695 0.000007037 16 1 0.000002135 -0.000002820 0.000002292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029927 RMS 0.000010913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034780 RMS 0.000006378 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 20 21 22 28 29 30 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07316 0.00173 0.00991 0.01133 0.01253 Eigenvalues --- 0.01825 0.02015 0.02459 0.03155 0.03335 Eigenvalues --- 0.03655 0.04290 0.04345 0.04738 0.05236 Eigenvalues --- 0.05604 0.05942 0.06390 0.06683 0.07069 Eigenvalues --- 0.07641 0.08611 0.10096 0.10802 0.11303 Eigenvalues --- 0.12275 0.14639 0.15084 0.38233 0.38282 Eigenvalues --- 0.38883 0.38957 0.39009 0.40696 0.40947 Eigenvalues --- 0.42099 0.42176 0.42434 0.45377 0.60708 Eigenvalues --- 0.65300 0.85166 Eigenvectors required to have negative eigenvalues: R2 R9 D42 D40 D5 1 0.55978 0.51777 -0.22171 0.22061 0.17985 D6 D24 D21 D37 R12 1 0.17534 -0.16904 -0.15915 0.14643 -0.14167 RFO step: Lambda0=8.062485471D-10 Lambda=-3.06908147D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012405 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 -0.00001 0.00000 -0.00005 -0.00005 2.61132 R2 4.00484 -0.00001 0.00000 -0.00002 -0.00002 4.00482 R3 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R4 2.08013 0.00000 0.00000 0.00001 0.00001 2.08014 R5 2.64085 -0.00002 0.00000 -0.00002 -0.00002 2.64083 R6 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R7 2.61139 -0.00002 0.00000 -0.00003 -0.00003 2.61136 R8 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R9 4.00475 -0.00002 0.00000 0.00008 0.00008 4.00484 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07660 R12 2.61340 -0.00003 0.00000 -0.00008 -0.00008 2.61332 R13 2.07803 -0.00001 0.00000 -0.00001 -0.00001 2.07801 R14 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R15 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R16 2.07913 -0.00001 0.00000 -0.00001 -0.00001 2.07912 A1 1.73385 0.00000 0.00000 0.00000 0.00000 1.73385 A2 2.09429 0.00000 0.00000 0.00006 0.00006 2.09435 A3 2.11607 0.00001 0.00000 0.00012 0.00012 2.11619 A4 1.77385 0.00000 0.00000 0.00002 0.00002 1.77387 A5 1.55109 0.00000 0.00000 -0.00001 -0.00001 1.55108 A6 2.00282 -0.00001 0.00000 -0.00019 -0.00019 2.00263 A7 2.11513 -0.00001 0.00000 -0.00008 -0.00008 2.11505 A8 2.08816 0.00000 0.00000 0.00006 0.00006 2.08822 A9 2.06631 0.00001 0.00000 0.00005 0.00005 2.06636 A10 2.11497 0.00001 0.00000 0.00012 0.00012 2.11510 A11 2.06639 0.00000 0.00000 -0.00008 -0.00008 2.06631 A12 2.08827 -0.00001 0.00000 -0.00008 -0.00008 2.08820 A13 1.73394 -0.00001 0.00000 -0.00013 -0.00013 1.73381 A14 2.11612 0.00000 0.00000 0.00001 0.00001 2.11613 A15 2.09447 0.00000 0.00000 -0.00006 -0.00006 2.09441 A16 1.55104 0.00000 0.00000 0.00003 0.00003 1.55106 A17 1.77401 0.00000 0.00000 -0.00003 -0.00003 1.77398 A18 2.00249 0.00001 0.00000 0.00011 0.00011 2.00260 A19 1.91887 0.00000 0.00000 -0.00003 -0.00003 1.91884 A20 1.58562 0.00000 0.00000 0.00013 0.00013 1.58575 A21 1.57390 0.00000 0.00000 0.00000 0.00000 1.57390 A22 2.09456 0.00000 0.00000 -0.00001 -0.00001 2.09456 A23 2.09426 0.00000 0.00000 -0.00003 -0.00003 2.09423 A24 2.01201 0.00000 0.00000 -0.00001 -0.00001 2.01200 A25 1.91880 0.00000 0.00000 0.00006 0.00006 1.91886 A26 1.58585 0.00000 0.00000 -0.00007 -0.00007 1.58578 A27 1.57387 0.00000 0.00000 0.00001 0.00001 1.57387 A28 2.09456 0.00000 0.00000 0.00001 0.00001 2.09457 A29 2.09418 0.00000 0.00000 0.00001 0.00001 2.09419 A30 2.01205 0.00000 0.00000 -0.00002 -0.00002 2.01202 D1 1.04311 0.00000 0.00000 -0.00002 -0.00002 1.04309 D2 -1.91929 0.00000 0.00000 -0.00022 -0.00022 -1.91951 D3 2.95120 0.00000 0.00000 0.00002 0.00002 2.95122 D4 -0.01119 0.00000 0.00000 -0.00018 -0.00018 -0.01137 D5 -0.60419 0.00000 0.00000 -0.00004 -0.00004 -0.60423 D6 2.71659 0.00000 0.00000 -0.00024 -0.00024 2.71636 D7 -0.90450 0.00000 0.00000 -0.00013 -0.00013 -0.90463 D8 1.23375 0.00000 0.00000 -0.00009 -0.00009 1.23366 D9 -3.03732 0.00000 0.00000 -0.00009 -0.00009 -3.03741 D10 -3.05902 -0.00001 0.00000 -0.00020 -0.00020 -3.05922 D11 -0.92076 0.00000 0.00000 -0.00016 -0.00016 -0.92092 D12 1.09135 0.00000 0.00000 -0.00016 -0.00016 1.09119 D13 1.21605 0.00000 0.00000 0.00000 0.00000 1.21605 D14 -2.92888 0.00000 0.00000 0.00004 0.00004 -2.92884 D15 -0.91677 0.00000 0.00000 0.00003 0.00003 -0.91673 D16 -0.00024 0.00000 0.00000 0.00016 0.00016 -0.00008 D17 -2.96505 0.00000 0.00000 0.00035 0.00035 -2.96470 D18 2.96434 0.00000 0.00000 0.00035 0.00035 2.96469 D19 -0.00047 0.00001 0.00000 0.00055 0.00055 0.00008 D20 -1.04294 0.00000 0.00000 -0.00007 -0.00007 -1.04300 D21 0.60438 0.00000 0.00000 -0.00011 -0.00011 0.60427 D22 -2.95135 0.00000 0.00000 0.00008 0.00008 -2.95127 D23 1.91969 0.00000 0.00000 -0.00026 -0.00026 1.91943 D24 -2.71618 0.00000 0.00000 -0.00031 -0.00031 -2.71649 D25 0.01128 0.00000 0.00000 -0.00012 -0.00012 0.01116 D26 0.90491 0.00000 0.00000 -0.00012 -0.00012 0.90479 D27 -1.23342 0.00000 0.00000 -0.00012 -0.00012 -1.23353 D28 3.03761 0.00000 0.00000 -0.00009 -0.00009 3.03752 D29 -1.21570 0.00000 0.00000 -0.00012 -0.00012 -1.21582 D30 2.92916 0.00000 0.00000 -0.00012 -0.00012 2.92904 D31 0.91700 0.00000 0.00000 -0.00010 -0.00010 0.91691 D32 3.05970 -0.00001 0.00000 -0.00023 -0.00023 3.05946 D33 0.92137 -0.00001 0.00000 -0.00023 -0.00023 0.92114 D34 -1.09078 0.00000 0.00000 -0.00021 -0.00021 -1.09099 D35 -0.00022 0.00000 0.00000 0.00010 0.00010 -0.00012 D36 1.80060 0.00000 0.00000 0.00006 0.00006 1.80067 D37 -1.78578 0.00000 0.00000 0.00005 0.00005 -1.78573 D38 -1.80082 -0.00001 0.00000 -0.00003 -0.00003 -1.80085 D39 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D40 2.69681 -0.00001 0.00000 -0.00009 -0.00009 2.69673 D41 1.78546 0.00000 0.00000 0.00006 0.00006 1.78552 D42 -2.69690 0.00000 0.00000 0.00002 0.00002 -2.69687 D43 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.494215D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,5) 2.1193 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1008 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3975 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1018 -DE/DX = 0.0 ! ! R9 R(4,6) 2.1192 -DE/DX = 0.0 ! ! R10 R(4,12) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.383 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0996 -DE/DX = 0.0 ! ! R14 R(5,16) 1.1002 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0996 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,5) 99.3422 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.9941 -DE/DX = 0.0 ! ! A3 A(2,1,14) 121.2416 -DE/DX = 0.0 ! ! A4 A(5,1,9) 101.6343 -DE/DX = 0.0 ! ! A5 A(5,1,14) 88.8707 -DE/DX = 0.0 ! ! A6 A(9,1,14) 114.753 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1882 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.6429 -DE/DX = 0.0 ! ! A9 A(3,2,10) 118.3906 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.179 -DE/DX = 0.0 ! ! A11 A(2,3,11) 118.3954 -DE/DX = 0.0 ! ! A12 A(4,3,11) 119.6493 -DE/DX = 0.0 ! ! A13 A(3,4,6) 99.3472 -DE/DX = 0.0 ! ! A14 A(3,4,12) 121.2449 -DE/DX = 0.0 ! ! A15 A(3,4,13) 120.0043 -DE/DX = 0.0 ! ! A16 A(6,4,12) 88.868 -DE/DX = 0.0 ! ! A17 A(6,4,13) 101.6435 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.7344 -DE/DX = 0.0 ! ! A19 A(1,5,6) 109.9433 -DE/DX = 0.0 ! ! A20 A(1,5,8) 90.8494 -DE/DX = 0.0 ! ! A21 A(1,5,16) 90.1778 -DE/DX = 0.0 ! ! A22 A(6,5,8) 120.0096 -DE/DX = 0.0 ! ! A23 A(6,5,16) 119.992 -DE/DX = 0.0 ! ! A24 A(8,5,16) 115.2796 -DE/DX = 0.0 ! ! A25 A(4,6,5) 109.9389 -DE/DX = 0.0 ! ! A26 A(4,6,7) 90.8624 -DE/DX = 0.0 ! ! A27 A(4,6,15) 90.1759 -DE/DX = 0.0 ! ! A28 A(5,6,7) 120.0092 -DE/DX = 0.0 ! ! A29 A(5,6,15) 119.9877 -DE/DX = 0.0 ! ! A30 A(7,6,15) 115.2818 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 59.7659 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -109.967 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 169.0915 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -0.6413 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -34.6178 -DE/DX = 0.0 ! ! D6 D(14,1,2,10) 155.6493 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -51.8243 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) 70.6887 -DE/DX = 0.0 ! ! D9 D(2,1,5,16) -174.0257 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) -175.2688 -DE/DX = 0.0 ! ! D11 D(9,1,5,8) -52.7559 -DE/DX = 0.0 ! ! D12 D(9,1,5,16) 62.5297 -DE/DX = 0.0 ! ! D13 D(14,1,5,6) 69.6744 -DE/DX = 0.0 ! ! D14 D(14,1,5,8) -167.8126 -DE/DX = 0.0 ! ! D15 D(14,1,5,16) -52.527 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0138 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -169.8849 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) 169.8442 -DE/DX = 0.0 ! ! D19 D(10,2,3,11) -0.027 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -59.7559 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) 34.6284 -DE/DX = 0.0 ! ! D22 D(2,3,4,13) -169.0998 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 109.9902 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) -155.6256 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) 0.6463 -DE/DX = 0.0 ! ! D26 D(3,4,6,5) 51.8475 -DE/DX = 0.0 ! ! D27 D(3,4,6,7) -70.6696 -DE/DX = 0.0 ! ! D28 D(3,4,6,15) 174.0424 -DE/DX = 0.0 ! ! D29 D(12,4,6,5) -69.6544 -DE/DX = 0.0 ! ! D30 D(12,4,6,7) 167.8284 -DE/DX = 0.0 ! ! D31 D(12,4,6,15) 52.5405 -DE/DX = 0.0 ! ! D32 D(13,4,6,5) 175.3078 -DE/DX = 0.0 ! ! D33 D(13,4,6,7) 52.7906 -DE/DX = 0.0 ! ! D34 D(13,4,6,15) -62.4973 -DE/DX = 0.0 ! ! D35 D(1,5,6,4) -0.0128 -DE/DX = 0.0 ! ! D36 D(1,5,6,7) 103.1671 -DE/DX = 0.0 ! ! D37 D(1,5,6,15) -102.3174 -DE/DX = 0.0 ! ! D38 D(8,5,6,4) -103.1795 -DE/DX = 0.0 ! ! D39 D(8,5,6,7) 0.0004 -DE/DX = 0.0 ! ! D40 D(8,5,6,15) 154.516 -DE/DX = 0.0 ! ! D41 D(16,5,6,4) 102.2992 -DE/DX = 0.0 ! ! D42 D(16,5,6,7) -154.5209 -DE/DX = 0.0 ! ! D43 D(16,5,6,15) -0.0053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216722 -0.583958 -0.370777 2 6 0 -0.763372 0.679127 -0.041112 3 6 0 0.595520 0.928185 0.169433 4 6 0 1.533677 -0.080039 0.055621 5 6 0 -0.542856 -1.647186 1.334146 6 6 0 0.801856 -1.400636 1.542757 7 1 0 1.117353 -0.708141 2.336545 8 1 0 -1.296898 -1.150776 1.962014 9 1 0 -2.293637 -0.802125 -0.356647 10 1 0 -1.487536 1.465889 0.224693 11 1 0 0.890354 1.901828 0.592675 12 1 0 1.418823 -0.885828 -0.685461 13 1 0 2.564883 0.087890 0.396159 14 1 0 -0.617967 -1.258882 -1.001365 15 1 0 1.550598 -2.151474 1.249273 16 1 0 -0.863592 -2.594021 0.874692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381878 0.000000 3 C 2.421285 1.397479 0.000000 4 C 2.828506 2.421183 1.381886 0.000000 5 C 2.119271 2.711400 3.047128 2.898718 0.000000 6 C 2.898833 3.046965 2.711457 2.119225 1.382952 7 H 3.576719 3.333900 2.765185 2.402177 2.154739 8 H 2.402004 2.765087 3.334167 3.576726 1.099645 9 H 1.098883 2.152993 3.408514 3.916594 2.576459 10 H 2.151697 1.101845 2.152046 3.397972 3.437229 11 H 3.398108 2.152091 1.101835 2.151765 3.898637 12 H 2.671376 2.761566 2.167791 1.100768 2.916618 13 H 3.916644 3.408526 2.153112 1.098886 3.680808 14 H 1.100759 2.167742 2.761627 2.671416 2.368762 15 H 3.569276 3.877094 3.400372 2.390803 2.155008 16 H 2.390868 3.400329 3.877155 3.569017 1.100212 6 7 8 9 10 6 C 0.000000 7 H 1.099630 0.000000 8 H 2.154756 2.482902 0.000000 9 H 3.680765 4.347064 2.547790 0.000000 10 H 3.898150 3.996470 3.146675 2.476216 0.000000 11 H 3.437551 3.147149 3.997193 4.283734 2.445366 12 H 2.368677 3.042199 3.801902 3.727933 3.847841 13 H 2.576560 2.548353 4.347360 4.996405 4.283735 14 H 2.916942 3.802143 3.042079 1.852608 3.111872 15 H 1.100230 1.858244 3.101230 4.379254 4.833771 16 H 2.155039 3.101241 1.858219 2.602329 4.158687 11 12 13 14 15 11 H 0.000000 12 H 3.111903 0.000000 13 H 2.476497 1.852426 0.000000 14 H 3.847868 2.094631 3.727922 0.000000 15 H 4.158883 2.315690 2.602178 3.250349 0.000000 16 H 4.834100 3.249834 4.379050 2.315711 2.482835 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 0.383452 -1.414355 0.512243 2 6 0 1.254970 -0.698939 -0.286646 3 6 0 1.255336 0.698540 -0.286579 4 6 0 0.383911 1.414150 0.512250 5 6 0 -1.456198 -0.691201 -0.251987 6 6 0 -1.455895 0.691750 -0.252187 7 1 0 -1.300458 1.241549 -1.191734 8 1 0 -1.300993 -1.241354 -1.191382 9 1 0 0.271766 -2.498252 0.369986 10 1 0 1.842772 -1.222962 -1.057328 11 1 0 1.843743 1.222404 -1.056894 12 1 0 0.089440 1.047238 1.507415 13 1 0 0.272668 2.498152 0.370420 14 1 0 0.089274 -1.047393 1.507466 15 1 0 -2.000615 1.241893 0.529560 16 1 0 -2.001053 -1.240942 0.529923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764720 3.8581558 2.4540302 ********************************************************************** 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 -- -1.36474 -1.17079 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165118 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212142 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212119 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891987 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891995 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897608 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878549 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878528 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890086 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897623 0.000000 0.000000 0.000000 14 H 0.000000 0.890063 0.000000 0.000000 15 H 0.000000 0.000000 0.895379 0.000000 16 H 0.000000 0.000000 0.000000 0.895376 Mulliken charges: 1 1 C -0.169151 2 C -0.165129 3 C -0.165118 4 C -0.169147 5 C -0.212142 6 C -0.212119 7 H 0.108013 8 H 0.108005 9 H 0.102392 10 H 0.121451 11 H 0.121472 12 H 0.109914 13 H 0.102377 14 H 0.109937 15 H 0.104621 16 H 0.104624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043178 2 C -0.043679 3 C -0.043647 4 C 0.043145 5 C 0.000487 6 C 0.000515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0001 Z= 0.1266 Tot= 0.5604 N-N= 1.421987165238D+02 E-N=-2.403652675073D+02 KE=-2.140081471615D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RAM1|ZDO|C6H10|AM1410|03-Dec-2013|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Req uired||0,1|C,-1.2167219729,-0.583957547,-0.3707771222|C,-0.7633722965, 0.6791266748,-0.0411123699|C,0.5955199647,0.9281851967,0.1694329765|C, 1.5336773058,-0.0800392091,0.0556205761|C,-0.5428559014,-1.647185551,1 .3341457183|C,0.8018558414,-1.4006360586,1.5427569624|H,1.1173526396,- 0.708141133,2.3365446728|H,-1.296897801,-1.1507760648,1.9620136406|H,- 2.293637269,-0.8021254756,-0.3566470113|H,-1.4875363088,1.4658894727,0 .2246932806|H,0.8903538076,1.9018281707,0.5926749377|H,1.4188230652,-0 .8858283525,-0.6854610526|H,2.5648826729,0.0878897064,0.3961588489|H,- 0.6179673603,-1.2588820829,-1.0013649401|H,1.5505979703,-2.1514743744, 1.2492733032|H,-0.8635916374,-2.5940210624,0.874692409||Version=EM64W- G09RevD.01|State=1-A|HF=0.1116547|RMSD=5.529e-009|RMSF=1.091e-005|Dipo le=0.0272864,-0.2075529,0.0692451|PG=C01 [X(C6H10)]||@ THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:41:14 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2167219729,-0.583957547,-0.3707771222 C,0,-0.7633722965,0.6791266748,-0.0411123699 C,0,0.5955199647,0.9281851967,0.1694329765 C,0,1.5336773058,-0.0800392091,0.0556205761 C,0,-0.5428559014,-1.647185551,1.3341457183 C,0,0.8018558414,-1.4006360586,1.5427569624 H,0,1.1173526396,-0.708141133,2.3365446728 H,0,-1.296897801,-1.1507760648,1.9620136406 H,0,-2.293637269,-0.8021254756,-0.3566470113 H,0,-1.4875363088,1.4658894727,0.2246932806 H,0,0.8903538076,1.9018281707,0.5926749377 H,0,1.4188230652,-0.8858283525,-0.6854610526 H,0,2.5648826729,0.0878897064,0.3961588489 H,0,-0.6179673603,-1.2588820829,-1.0013649401 H,0,1.5505979703,-2.1514743744,1.2492733032 H,0,-0.8635916374,-2.5940210624,0.874692409 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.1193 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1008 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3975 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(4,6) 2.1192 calculate D2E/DX2 analytically ! ! R10 R(4,12) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.383 calculate D2E/DX2 analytically ! ! R13 R(5,8) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(5,16) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(6,15) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 99.3422 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.9941 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 121.2416 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 101.6343 calculate D2E/DX2 analytically ! ! A5 A(5,1,14) 88.8707 calculate D2E/DX2 analytically ! ! A6 A(9,1,14) 114.753 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1882 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 119.6429 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 118.3906 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.179 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 118.3954 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 119.6493 calculate D2E/DX2 analytically ! ! A13 A(3,4,6) 99.3472 calculate D2E/DX2 analytically ! ! A14 A(3,4,12) 121.2449 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 120.0043 calculate D2E/DX2 analytically ! ! A16 A(6,4,12) 88.868 calculate D2E/DX2 analytically ! ! A17 A(6,4,13) 101.6435 calculate D2E/DX2 analytically ! ! A18 A(12,4,13) 114.7344 calculate D2E/DX2 analytically ! ! A19 A(1,5,6) 109.9433 calculate D2E/DX2 analytically ! ! A20 A(1,5,8) 90.8494 calculate D2E/DX2 analytically ! ! A21 A(1,5,16) 90.1778 calculate D2E/DX2 analytically ! ! A22 A(6,5,8) 120.0096 calculate D2E/DX2 analytically ! ! A23 A(6,5,16) 119.992 calculate D2E/DX2 analytically ! ! A24 A(8,5,16) 115.2796 calculate D2E/DX2 analytically ! ! A25 A(4,6,5) 109.9389 calculate D2E/DX2 analytically ! ! A26 A(4,6,7) 90.8624 calculate D2E/DX2 analytically ! ! A27 A(4,6,15) 90.1759 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 120.0092 calculate D2E/DX2 analytically ! ! A29 A(5,6,15) 119.9877 calculate D2E/DX2 analytically ! ! A30 A(7,6,15) 115.2818 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 59.7659 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -109.967 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 169.0915 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,10) -0.6413 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -34.6178 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,10) 155.6493 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -51.8243 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,8) 70.6887 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,16) -174.0257 calculate D2E/DX2 analytically ! ! D10 D(9,1,5,6) -175.2688 calculate D2E/DX2 analytically ! ! D11 D(9,1,5,8) -52.7559 calculate D2E/DX2 analytically ! ! D12 D(9,1,5,16) 62.5297 calculate D2E/DX2 analytically ! ! D13 D(14,1,5,6) 69.6744 calculate D2E/DX2 analytically ! ! D14 D(14,1,5,8) -167.8126 calculate D2E/DX2 analytically ! ! D15 D(14,1,5,16) -52.527 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0138 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -169.8849 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,4) 169.8442 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,11) -0.027 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -59.7559 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,12) 34.6284 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,13) -169.0998 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,6) 109.9902 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,12) -155.6256 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,13) 0.6463 calculate D2E/DX2 analytically ! ! D26 D(3,4,6,5) 51.8475 calculate D2E/DX2 analytically ! ! D27 D(3,4,6,7) -70.6696 calculate D2E/DX2 analytically ! ! D28 D(3,4,6,15) 174.0424 calculate D2E/DX2 analytically ! ! D29 D(12,4,6,5) -69.6544 calculate D2E/DX2 analytically ! ! D30 D(12,4,6,7) 167.8284 calculate D2E/DX2 analytically ! ! D31 D(12,4,6,15) 52.5405 calculate D2E/DX2 analytically ! ! D32 D(13,4,6,5) 175.3078 calculate D2E/DX2 analytically ! ! D33 D(13,4,6,7) 52.7906 calculate D2E/DX2 analytically ! ! D34 D(13,4,6,15) -62.4973 calculate D2E/DX2 analytically ! ! D35 D(1,5,6,4) -0.0128 calculate D2E/DX2 analytically ! ! D36 D(1,5,6,7) 103.1671 calculate D2E/DX2 analytically ! ! D37 D(1,5,6,15) -102.3174 calculate D2E/DX2 analytically ! ! D38 D(8,5,6,4) -103.1795 calculate D2E/DX2 analytically ! ! D39 D(8,5,6,7) 0.0004 calculate D2E/DX2 analytically ! ! D40 D(8,5,6,15) 154.516 calculate D2E/DX2 analytically ! ! D41 D(16,5,6,4) 102.2992 calculate D2E/DX2 analytically ! ! D42 D(16,5,6,7) -154.5209 calculate D2E/DX2 analytically ! ! D43 D(16,5,6,15) -0.0053 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216722 -0.583958 -0.370777 2 6 0 -0.763372 0.679127 -0.041112 3 6 0 0.595520 0.928185 0.169433 4 6 0 1.533677 -0.080039 0.055621 5 6 0 -0.542856 -1.647186 1.334146 6 6 0 0.801856 -1.400636 1.542757 7 1 0 1.117353 -0.708141 2.336545 8 1 0 -1.296898 -1.150776 1.962014 9 1 0 -2.293637 -0.802125 -0.356647 10 1 0 -1.487536 1.465889 0.224693 11 1 0 0.890354 1.901828 0.592675 12 1 0 1.418823 -0.885828 -0.685461 13 1 0 2.564883 0.087890 0.396159 14 1 0 -0.617967 -1.258882 -1.001365 15 1 0 1.550598 -2.151474 1.249273 16 1 0 -0.863592 -2.594021 0.874692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381878 0.000000 3 C 2.421285 1.397479 0.000000 4 C 2.828506 2.421183 1.381886 0.000000 5 C 2.119271 2.711400 3.047128 2.898718 0.000000 6 C 2.898833 3.046965 2.711457 2.119225 1.382952 7 H 3.576719 3.333900 2.765185 2.402177 2.154739 8 H 2.402004 2.765087 3.334167 3.576726 1.099645 9 H 1.098883 2.152993 3.408514 3.916594 2.576459 10 H 2.151697 1.101845 2.152046 3.397972 3.437229 11 H 3.398108 2.152091 1.101835 2.151765 3.898637 12 H 2.671376 2.761566 2.167791 1.100768 2.916618 13 H 3.916644 3.408526 2.153112 1.098886 3.680808 14 H 1.100759 2.167742 2.761627 2.671416 2.368762 15 H 3.569276 3.877094 3.400372 2.390803 2.155008 16 H 2.390868 3.400329 3.877155 3.569017 1.100212 6 7 8 9 10 6 C 0.000000 7 H 1.099630 0.000000 8 H 2.154756 2.482902 0.000000 9 H 3.680765 4.347064 2.547790 0.000000 10 H 3.898150 3.996470 3.146675 2.476216 0.000000 11 H 3.437551 3.147149 3.997193 4.283734 2.445366 12 H 2.368677 3.042199 3.801902 3.727933 3.847841 13 H 2.576560 2.548353 4.347360 4.996405 4.283735 14 H 2.916942 3.802143 3.042079 1.852608 3.111872 15 H 1.100230 1.858244 3.101230 4.379254 4.833771 16 H 2.155039 3.101241 1.858219 2.602329 4.158687 11 12 13 14 15 11 H 0.000000 12 H 3.111903 0.000000 13 H 2.476497 1.852426 0.000000 14 H 3.847868 2.094631 3.727922 0.000000 15 H 4.158883 2.315690 2.602178 3.250349 0.000000 16 H 4.834100 3.249834 4.379050 2.315711 2.482835 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 0.383452 -1.414355 0.512243 2 6 0 1.254970 -0.698939 -0.286646 3 6 0 1.255336 0.698540 -0.286579 4 6 0 0.383911 1.414150 0.512250 5 6 0 -1.456198 -0.691201 -0.251987 6 6 0 -1.455895 0.691750 -0.252187 7 1 0 -1.300458 1.241549 -1.191734 8 1 0 -1.300993 -1.241354 -1.191382 9 1 0 0.271766 -2.498252 0.369986 10 1 0 1.842772 -1.222962 -1.057328 11 1 0 1.843743 1.222404 -1.056894 12 1 0 0.089440 1.047238 1.507415 13 1 0 0.272668 2.498152 0.370420 14 1 0 0.089274 -1.047393 1.507466 15 1 0 -2.000615 1.241893 0.529560 16 1 0 -2.001053 -1.240942 0.529923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3764720 3.8581558 2.4540302 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 142.1987165238 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:\3rdyrdielsalder\mam_dielsalder_opt_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = 0.111654660648 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.28D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.06D-09 Max=3.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36474 -1.17079 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165118 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212142 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212119 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891987 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891995 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897608 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878549 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878528 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890086 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897623 0.000000 0.000000 0.000000 14 H 0.000000 0.890063 0.000000 0.000000 15 H 0.000000 0.000000 0.895379 0.000000 16 H 0.000000 0.000000 0.000000 0.895376 Mulliken charges: 1 1 C -0.169151 2 C -0.165129 3 C -0.165118 4 C -0.169147 5 C -0.212142 6 C -0.212119 7 H 0.108013 8 H 0.108005 9 H 0.102392 10 H 0.121451 11 H 0.121472 12 H 0.109914 13 H 0.102377 14 H 0.109937 15 H 0.104621 16 H 0.104624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043178 2 C -0.043679 3 C -0.043647 4 C 0.043145 5 C 0.000487 6 C 0.000515 APT charges: 1 1 C -0.032847 2 C -0.168934 3 C -0.168916 4 C -0.032805 5 C -0.129074 6 C -0.129067 7 H 0.052437 8 H 0.052434 9 H 0.067334 10 H 0.101512 11 H 0.101553 12 H 0.044870 13 H 0.067319 14 H 0.044905 15 H 0.064620 16 H 0.064621 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079393 2 C -0.067422 3 C -0.067363 4 C 0.079383 5 C -0.012020 6 C -0.012010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0001 Z= 0.1266 Tot= 0.5604 N-N= 1.421987165238D+02 E-N=-2.403652675104D+02 KE=-2.140081471558D+01 Exact polarizability: 66.771 0.002 74.363 -8.391 0.003 41.024 Approx polarizability: 55.356 0.003 63.272 -7.299 0.001 28.360 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.3707 -0.0424 -0.0173 -0.0032 2.6992 3.5160 Low frequencies --- 4.2454 147.3646 246.6166 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3283370 1.4044234 1.2374958 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.3707 147.3646 246.6166 Red. masses -- 6.2249 1.9527 4.8562 Frc consts -- 3.3545 0.0250 0.1740 IR Inten -- 5.6225 0.2691 0.3402 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 2 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 3 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 4 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 5 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 6 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 7 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 8 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.20 0.27 -0.02 9 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 10 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 11 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 12 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 13 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 14 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 15 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 16 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.3989 389.6456 422.1412 Red. masses -- 2.8226 2.8255 2.0647 Frc consts -- 0.1234 0.2528 0.2168 IR Inten -- 0.4644 0.0433 2.4958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 3 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 4 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 5 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 6 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 7 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 8 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 9 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 10 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 11 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 12 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 13 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 14 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 15 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 16 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 7 8 9 A A A Frequencies -- 506.0194 629.6376 685.4899 Red. masses -- 3.5551 2.0821 1.0990 Frc consts -- 0.5363 0.4863 0.3043 IR Inten -- 0.8473 0.5523 1.2964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.08 -0.02 -0.07 0.07 0.00 0.00 -0.01 2 6 0.07 -0.02 0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 3 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 4 6 0.13 0.00 0.08 0.01 -0.07 -0.07 0.00 0.00 -0.01 5 6 0.26 0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 6 6 -0.26 0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 7 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 8 1 0.24 0.02 0.10 0.03 0.01 0.00 0.48 0.11 0.06 9 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 10 1 0.25 -0.07 0.25 -0.24 0.03 0.06 0.03 0.00 0.00 11 1 -0.25 -0.06 -0.25 0.24 0.03 -0.06 0.03 0.00 0.00 12 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 13 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 14 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 15 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 16 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 10 11 12 A A A Frequencies -- 729.5009 816.7677 876.3666 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4629 IR Inten -- 20.2724 0.3658 0.3666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 2 6 0.05 0.00 0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 3 6 0.05 0.00 0.04 0.07 0.02 0.02 -0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.02 -0.04 0.03 0.00 0.00 0.00 5 6 -0.02 0.00 -0.02 0.04 0.01 0.02 -0.01 0.00 0.02 6 6 -0.02 0.00 -0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 7 1 0.01 -0.01 -0.02 -0.04 -0.02 -0.03 -0.09 -0.42 -0.26 8 1 0.01 0.01 -0.02 0.04 -0.02 0.04 -0.09 0.42 -0.26 9 1 -0.35 0.11 -0.30 0.44 -0.13 0.30 0.01 0.00 0.02 10 1 -0.31 0.03 -0.26 0.04 0.01 0.07 0.03 0.00 0.03 11 1 -0.31 -0.03 -0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 12 1 0.25 0.14 0.15 0.36 0.12 0.18 0.04 -0.01 0.01 13 1 -0.35 -0.11 -0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 14 1 0.25 -0.14 0.15 -0.36 0.12 -0.18 0.04 0.01 0.01 15 1 0.00 0.02 -0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 16 1 0.00 -0.02 -0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 13 14 15 A A A Frequencies -- 916.1625 923.2219 938.4741 Red. masses -- 1.2154 1.1520 1.0718 Frc consts -- 0.6011 0.5785 0.5562 IR Inten -- 2.2774 29.2256 0.9482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 2 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 3 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 4 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 5 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 6 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 7 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 8 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 9 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 10 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 11 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 12 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 13 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 14 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 15 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 16 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 16 17 18 A A A Frequencies -- 984.3519 992.5130 1046.3817 Red. masses -- 1.4585 1.2844 1.0831 Frc consts -- 0.8326 0.7454 0.6987 IR Inten -- 4.6402 2.4795 1.3752 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 2 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 3 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 4 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 6 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 7 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 8 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 9 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 10 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 11 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 12 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 13 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 14 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 15 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 16 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 19 20 21 A A A Frequencies -- 1088.5065 1100.6210 1101.1085 Red. masses -- 1.5751 1.2071 1.3599 Frc consts -- 1.0996 0.8615 0.9714 IR Inten -- 0.1024 35.2231 0.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 2 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 3 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 4 6 -0.04 0.09 -0.05 0.06 0.02 0.04 0.05 0.06 0.02 5 6 0.04 -0.01 0.01 0.05 0.00 0.02 -0.08 0.01 -0.02 6 6 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.02 7 1 0.20 0.01 0.04 -0.34 -0.11 -0.11 -0.31 -0.04 -0.08 8 1 -0.20 0.01 -0.04 -0.36 0.11 -0.11 0.29 -0.04 0.07 9 1 0.21 0.11 -0.36 -0.27 0.04 -0.12 0.37 0.00 -0.02 10 1 0.01 -0.21 0.02 0.01 -0.04 0.01 0.00 -0.14 0.04 11 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 12 1 0.37 -0.22 -0.02 -0.33 -0.05 -0.10 -0.25 -0.19 -0.15 13 1 -0.21 0.11 0.36 -0.26 -0.04 -0.12 -0.39 0.00 0.01 14 1 -0.37 -0.22 0.02 -0.34 0.06 -0.11 0.23 -0.18 0.14 15 1 0.12 0.04 0.06 -0.30 -0.09 -0.15 -0.28 -0.10 -0.14 16 1 -0.12 0.04 -0.06 -0.32 0.09 -0.16 0.27 -0.10 0.13 22 23 24 A A A Frequencies -- 1170.6505 1208.3090 1268.0022 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0805 0.2401 0.4086 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 2 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 4 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 5 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 8 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 9 1 -0.01 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 10 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 11 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 12 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 13 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 14 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 15 1 -0.13 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 16 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 25 26 27 A A A Frequencies -- 1353.6668 1370.8483 1393.0631 Red. masses -- 1.1967 1.2489 1.1026 Frc consts -- 1.2920 1.3828 1.2607 IR Inten -- 0.0218 0.4080 0.7277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 -0.02 -0.02 0.03 2 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 -0.03 -0.03 0.03 3 6 0.04 0.02 -0.04 0.05 0.05 -0.05 0.03 -0.03 -0.03 4 6 -0.02 0.02 0.04 -0.04 0.00 0.04 0.02 -0.02 -0.03 5 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 -0.03 0.00 6 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.00 7 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 -0.07 0.16 0.09 8 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 0.07 0.16 -0.09 9 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 0.22 0.03 -0.40 10 1 0.09 0.13 -0.10 0.14 0.18 -0.13 0.03 0.13 -0.03 11 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 -0.03 0.13 0.03 12 1 -0.16 0.19 0.06 -0.15 0.36 0.14 -0.13 0.40 0.10 13 1 -0.10 0.03 0.11 -0.08 0.04 0.22 -0.22 0.03 0.40 14 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 0.13 0.40 -0.10 15 1 0.08 0.39 -0.16 0.02 -0.25 0.17 0.02 0.17 -0.12 16 1 0.08 -0.39 -0.16 0.02 0.25 0.17 -0.02 0.17 0.12 28 29 30 A A A Frequencies -- 1395.5987 1484.0647 1540.5293 Red. masses -- 1.1157 1.8379 3.7948 Frc consts -- 1.2803 2.3850 5.3062 IR Inten -- 0.2962 0.9727 3.6790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 2 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 3 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 4 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 5 6 0.01 0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 6 6 -0.01 0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 7 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 8 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 9 1 0.10 0.01 -0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 10 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 0.12 0.05 -0.06 11 1 -0.02 0.06 0.02 -0.09 0.07 0.12 0.12 -0.05 -0.06 12 1 -0.08 0.17 0.04 -0.03 0.42 0.07 0.19 0.02 0.08 13 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 14 1 0.08 0.17 -0.04 -0.03 -0.42 0.07 0.19 -0.02 0.08 15 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 16 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 31 32 33 A A A Frequencies -- 1689.6533 1720.3601 3144.6505 Red. masses -- 6.6518 8.8671 1.0978 Frc consts -- 11.1888 15.4622 6.3964 IR Inten -- 3.8891 0.0624 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 2 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 3 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 4 6 0.20 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 5 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 6 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 7 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 8 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 9 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.08 -0.01 10 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 11 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 12 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.17 13 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.09 0.01 14 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.16 15 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 0.25 -0.26 -0.34 16 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.24 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.2009 3150.6703 3174.1833 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3912 6.3834 6.5809 IR Inten -- 3.0273 0.7816 7.6564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 2 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 3 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 4 6 -0.01 -0.04 0.04 0.01 0.03 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.01 0.06 6 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 7 1 0.00 -0.01 0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 8 1 0.00 0.02 0.03 0.02 -0.08 -0.12 0.05 -0.22 -0.33 9 1 -0.04 -0.30 -0.02 -0.04 -0.28 -0.02 -0.01 -0.05 -0.01 10 1 -0.13 0.12 0.17 -0.19 0.17 0.24 -0.04 0.03 0.05 11 1 -0.14 -0.13 0.18 0.18 0.16 -0.24 -0.03 -0.03 0.04 12 1 0.16 0.18 -0.53 -0.13 -0.15 0.44 0.00 0.00 -0.02 13 1 -0.04 0.31 -0.02 0.04 -0.27 0.02 -0.01 0.05 -0.01 14 1 0.16 -0.18 -0.51 0.14 -0.16 -0.47 0.00 0.00 -0.01 15 1 -0.02 0.02 0.03 -0.08 0.09 0.11 0.28 -0.30 -0.40 16 1 -0.03 -0.03 0.04 0.08 0.08 -0.11 0.28 0.30 -0.40 37 38 39 A A A Frequencies -- 3174.6073 3183.4722 3187.1977 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4834 6.2884 IR Inten -- 12.3827 42.2263 18.2594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 2 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 0.03 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 4 6 0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 7 1 0.00 -0.01 0.02 0.01 0.02 -0.05 -0.09 -0.28 0.49 8 1 0.00 -0.02 -0.03 0.01 -0.02 -0.04 -0.09 0.28 0.49 9 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 -0.01 -0.07 -0.01 10 1 0.33 -0.29 -0.42 -0.35 0.31 0.45 -0.04 0.04 0.06 11 1 -0.33 -0.29 0.42 -0.35 -0.31 0.45 -0.04 -0.04 0.06 12 1 -0.08 -0.08 0.25 -0.07 -0.07 0.22 -0.02 -0.03 0.06 13 1 0.03 -0.21 0.02 0.01 -0.09 0.00 -0.01 0.07 -0.01 14 1 0.08 -0.08 -0.26 -0.07 0.07 0.22 -0.02 0.03 0.06 15 1 0.00 0.00 0.00 -0.05 0.05 0.07 0.19 -0.18 -0.29 16 1 0.00 0.01 -0.01 -0.05 -0.05 0.07 0.19 0.18 -0.29 40 41 42 A A A Frequencies -- 3195.8917 3197.8662 3198.5418 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3289 6.3561 6.3321 IR Inten -- 2.0441 4.4151 40.8455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 5 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 6 6 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 7 1 -0.05 -0.17 0.29 -0.01 -0.03 0.05 -0.06 -0.19 0.34 8 1 0.05 -0.17 -0.29 -0.01 0.03 0.06 0.06 -0.19 -0.34 9 1 0.05 0.46 0.07 0.06 0.61 0.09 -0.04 -0.37 -0.05 10 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 11 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 12 1 -0.07 -0.10 0.25 0.08 0.12 -0.29 0.06 0.09 -0.22 13 1 -0.05 0.45 -0.07 0.06 -0.61 0.09 0.04 -0.38 0.05 14 1 0.07 -0.11 -0.25 0.08 -0.13 -0.29 -0.06 0.09 0.21 15 1 0.14 -0.14 -0.21 0.04 -0.04 -0.05 0.18 -0.18 -0.27 16 1 -0.14 -0.14 0.21 0.04 0.04 -0.06 -0.18 -0.18 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.37353 467.77302 735.41931 X 0.99964 0.00010 -0.02693 Y -0.00010 1.00000 0.00002 Z 0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11777 Rotational constants (GHZ): 4.37647 3.85816 2.45403 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.2 (Joules/Mol) 88.86835 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 212.02 354.83 391.92 560.61 607.37 (Kelvin) 728.05 905.91 986.27 1049.59 1175.15 1260.89 1318.15 1328.31 1350.25 1416.26 1428.00 1505.51 1566.12 1583.55 1584.25 1684.30 1738.48 1824.37 1947.62 1972.34 2004.30 2007.95 2135.24 2216.48 2431.03 2475.21 4524.44 4530.99 4533.11 4566.94 4567.55 4580.30 4585.66 4598.17 4601.01 4601.98 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.885 76.569 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.987 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207780D-51 -51.682396 -119.003114 Total V=0 0.287397D+14 13.458482 30.989301 Vib (Bot) 0.527267D-64 -64.277970 -148.005495 Vib (Bot) 1 0.137701D+01 0.138936 0.319912 Vib (Bot) 2 0.792659D+00 -0.100914 -0.232362 Vib (Bot) 3 0.708609D+00 -0.149593 -0.344451 Vib (Bot) 4 0.460872D+00 -0.336420 -0.774635 Vib (Bot) 5 0.415268D+00 -0.381672 -0.878831 Vib (Bot) 6 0.323057D+00 -0.490721 -1.129927 Vib (V=0) 0.729303D+01 0.862908 1.986919 Vib (V=0) 1 0.196497D+01 0.293357 0.675478 Vib (V=0) 2 0.143718D+01 0.157511 0.362683 Vib (V=0) 3 0.136725D+01 0.135849 0.312803 Vib (V=0) 4 0.118000D+01 0.071883 0.165516 Vib (V=0) 5 0.114996D+01 0.060683 0.139727 Vib (V=0) 6 0.109529D+01 0.039528 0.091016 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134827D+06 5.129777 11.811748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019151 0.000015062 0.000020163 2 6 0.000003704 0.000005024 0.000010930 3 6 -0.000006300 -0.000029928 -0.000009555 4 6 0.000001467 0.000001151 -0.000005664 5 6 0.000019785 0.000028763 -0.000003043 6 6 -0.000025477 -0.000002435 -0.000025668 7 1 0.000000684 -0.000001277 0.000001750 8 1 0.000007577 -0.000007535 0.000003657 9 1 0.000001373 -0.000008989 -0.000008121 10 1 -0.000000619 0.000002597 -0.000007052 11 1 0.000000984 -0.000005051 0.000008872 12 1 -0.000007377 -0.000002428 -0.000001512 13 1 -0.000005090 0.000008349 0.000010434 14 1 -0.000008527 -0.000006180 -0.000004518 15 1 -0.000003470 0.000005695 0.000007037 16 1 0.000002135 -0.000002820 0.000002292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029928 RMS 0.000010913 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034781 RMS 0.000006378 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09596 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06759 0.08098 0.10014 0.11567 Eigenvalues --- 0.11661 0.13406 0.15901 0.34582 0.34605 Eigenvalues --- 0.34658 0.34681 0.35458 0.36050 0.36504 Eigenvalues --- 0.36919 0.37147 0.37437 0.46852 0.60903 Eigenvalues --- 0.61210 0.72705 Eigenvectors required to have negative eigenvalues: R9 R2 D40 D42 R12 1 0.57805 0.57795 0.17505 -0.17501 -0.15644 D21 D5 D24 D6 R5 1 -0.15249 0.15247 -0.14059 0.14056 0.13473 Angle between quadratic step and forces= 68.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016432 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61137 -0.00001 0.00000 -0.00003 -0.00003 2.61134 R2 4.00484 -0.00001 0.00000 -0.00001 -0.00001 4.00483 R3 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R4 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R5 2.64085 -0.00002 0.00000 0.00000 0.00000 2.64085 R6 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08218 R7 2.61139 -0.00002 0.00000 -0.00005 -0.00005 2.61134 R8 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R9 4.00475 -0.00002 0.00000 0.00008 0.00008 4.00483 R10 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R11 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R12 2.61340 -0.00003 0.00000 -0.00007 -0.00007 2.61333 R13 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07801 R14 2.07910 0.00000 0.00000 0.00001 0.00001 2.07911 R15 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R16 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 A1 1.73385 0.00000 0.00000 -0.00006 -0.00006 1.73379 A2 2.09429 0.00000 0.00000 0.00009 0.00009 2.09438 A3 2.11607 0.00001 0.00000 0.00008 0.00008 2.11615 A4 1.77385 0.00000 0.00000 0.00007 0.00007 1.77392 A5 1.55109 0.00000 0.00000 -0.00001 -0.00001 1.55107 A6 2.00282 -0.00001 0.00000 -0.00017 -0.00017 2.00265 A7 2.11513 -0.00001 0.00000 -0.00007 -0.00007 2.11507 A8 2.08816 0.00000 0.00000 0.00004 0.00004 2.08820 A9 2.06631 0.00001 0.00000 0.00004 0.00004 2.06635 A10 2.11497 0.00001 0.00000 0.00009 0.00009 2.11507 A11 2.06639 0.00000 0.00000 -0.00004 -0.00004 2.06635 A12 2.08827 -0.00001 0.00000 -0.00007 -0.00007 2.08820 A13 1.73394 -0.00001 0.00000 -0.00014 -0.00014 1.73379 A14 2.11612 0.00000 0.00000 0.00003 0.00003 2.11615 A15 2.09447 0.00000 0.00000 -0.00009 -0.00009 2.09438 A16 1.55104 0.00000 0.00000 0.00003 0.00003 1.55107 A17 1.77401 0.00000 0.00000 -0.00009 -0.00009 1.77392 A18 2.00249 0.00001 0.00000 0.00015 0.00015 2.00265 A19 1.91887 0.00000 0.00000 -0.00003 -0.00003 1.91884 A20 1.58562 0.00000 0.00000 0.00016 0.00016 1.58578 A21 1.57390 0.00000 0.00000 -0.00003 -0.00003 1.57387 A22 2.09456 0.00000 0.00000 -0.00001 -0.00001 2.09455 A23 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A24 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 A25 1.91880 0.00000 0.00000 0.00005 0.00005 1.91884 A26 1.58585 0.00000 0.00000 -0.00007 -0.00007 1.58578 A27 1.57387 0.00000 0.00000 0.00001 0.00001 1.57387 A28 2.09456 0.00000 0.00000 0.00000 0.00000 2.09455 A29 2.09418 0.00000 0.00000 0.00006 0.00006 2.09424 A30 2.01205 0.00000 0.00000 -0.00005 -0.00005 2.01199 D1 1.04311 0.00000 0.00000 -0.00003 -0.00003 1.04308 D2 -1.91929 0.00000 0.00000 -0.00011 -0.00011 -1.91940 D3 2.95120 0.00000 0.00000 0.00005 0.00005 2.95126 D4 -0.01119 0.00000 0.00000 -0.00004 -0.00004 -0.01123 D5 -0.60419 0.00000 0.00000 0.00001 0.00001 -0.60419 D6 2.71659 0.00000 0.00000 -0.00008 -0.00008 2.71651 D7 -0.90450 0.00000 0.00000 -0.00024 -0.00024 -0.90475 D8 1.23375 0.00000 0.00000 -0.00019 -0.00019 1.23356 D9 -3.03732 0.00000 0.00000 -0.00020 -0.00020 -3.03753 D10 -3.05902 -0.00001 0.00000 -0.00034 -0.00034 -3.05936 D11 -0.92076 0.00000 0.00000 -0.00029 -0.00029 -0.92105 D12 1.09135 0.00000 0.00000 -0.00030 -0.00030 1.09105 D13 1.21605 0.00000 0.00000 -0.00016 -0.00016 1.21588 D14 -2.92888 0.00000 0.00000 -0.00011 -0.00011 -2.92900 D15 -0.91677 0.00000 0.00000 -0.00013 -0.00013 -0.91690 D16 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D17 -2.96505 0.00000 0.00000 0.00038 0.00038 -2.96467 D18 2.96434 0.00000 0.00000 0.00033 0.00033 2.96467 D19 -0.00047 0.00001 0.00000 0.00047 0.00047 0.00000 D20 -1.04294 0.00000 0.00000 -0.00015 -0.00015 -1.04308 D21 0.60438 0.00000 0.00000 -0.00019 -0.00019 0.60419 D22 -2.95135 0.00000 0.00000 0.00009 0.00009 -2.95126 D23 1.91969 0.00000 0.00000 -0.00029 -0.00029 1.91940 D24 -2.71618 0.00000 0.00000 -0.00033 -0.00033 -2.71651 D25 0.01128 0.00000 0.00000 -0.00005 -0.00005 0.01123 D26 0.90491 0.00000 0.00000 -0.00016 -0.00016 0.90475 D27 -1.23342 0.00000 0.00000 -0.00014 -0.00014 -1.23356 D28 3.03761 0.00000 0.00000 -0.00009 -0.00009 3.03753 D29 -1.21570 0.00000 0.00000 -0.00018 -0.00018 -1.21588 D30 2.92916 0.00000 0.00000 -0.00016 -0.00016 2.92900 D31 0.91700 0.00000 0.00000 -0.00011 -0.00011 0.91690 D32 3.05970 -0.00001 0.00000 -0.00034 -0.00034 3.05936 D33 0.92137 -0.00001 0.00000 -0.00032 -0.00032 0.92105 D34 -1.09078 0.00000 0.00000 -0.00026 -0.00026 -1.09105 D35 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D36 1.80060 0.00000 0.00000 0.00017 0.00017 1.80077 D37 -1.78578 0.00000 0.00000 0.00016 0.00016 -1.78562 D38 -1.80082 -0.00001 0.00000 0.00005 0.00005 -1.80077 D39 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D40 2.69681 -0.00001 0.00000 -0.00002 -0.00002 2.69679 D41 1.78546 0.00000 0.00000 0.00016 0.00016 1.78562 D42 -2.69690 0.00000 0.00000 0.00010 0.00010 -2.69679 D43 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.575898D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,5) 2.1193 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1008 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3975 -DE/DX = 0.0 ! ! R6 R(2,10) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,11) 1.1018 -DE/DX = 0.0 ! ! R9 R(4,6) 2.1192 -DE/DX = 0.0 ! ! R10 R(4,12) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0989 -DE/DX = 0.0 ! ! R12 R(5,6) 1.383 -DE/DX = 0.0 ! ! R13 R(5,8) 1.0996 -DE/DX = 0.0 ! ! R14 R(5,16) 1.1002 -DE/DX = 0.0 ! ! R15 R(6,7) 1.0996 -DE/DX = 0.0 ! ! R16 R(6,15) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,5) 99.3422 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.9941 -DE/DX = 0.0 ! ! A3 A(2,1,14) 121.2416 -DE/DX = 0.0 ! ! A4 A(5,1,9) 101.6343 -DE/DX = 0.0 ! ! A5 A(5,1,14) 88.8707 -DE/DX = 0.0 ! ! A6 A(9,1,14) 114.753 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1882 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.6429 -DE/DX = 0.0 ! ! A9 A(3,2,10) 118.3906 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.179 -DE/DX = 0.0 ! ! A11 A(2,3,11) 118.3954 -DE/DX = 0.0 ! ! A12 A(4,3,11) 119.6493 -DE/DX = 0.0 ! ! A13 A(3,4,6) 99.3472 -DE/DX = 0.0 ! ! A14 A(3,4,12) 121.2449 -DE/DX = 0.0 ! ! A15 A(3,4,13) 120.0043 -DE/DX = 0.0 ! ! A16 A(6,4,12) 88.868 -DE/DX = 0.0 ! ! A17 A(6,4,13) 101.6435 -DE/DX = 0.0 ! ! A18 A(12,4,13) 114.7344 -DE/DX = 0.0 ! ! A19 A(1,5,6) 109.9433 -DE/DX = 0.0 ! ! A20 A(1,5,8) 90.8494 -DE/DX = 0.0 ! ! A21 A(1,5,16) 90.1778 -DE/DX = 0.0 ! ! A22 A(6,5,8) 120.0096 -DE/DX = 0.0 ! ! A23 A(6,5,16) 119.992 -DE/DX = 0.0 ! ! A24 A(8,5,16) 115.2796 -DE/DX = 0.0 ! ! A25 A(4,6,5) 109.9389 -DE/DX = 0.0 ! ! A26 A(4,6,7) 90.8624 -DE/DX = 0.0 ! ! A27 A(4,6,15) 90.1759 -DE/DX = 0.0 ! ! A28 A(5,6,7) 120.0092 -DE/DX = 0.0 ! ! A29 A(5,6,15) 119.9877 -DE/DX = 0.0 ! ! A30 A(7,6,15) 115.2818 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 59.7659 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -109.967 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 169.0915 -DE/DX = 0.0 ! ! D4 D(9,1,2,10) -0.6413 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -34.6178 -DE/DX = 0.0 ! ! D6 D(14,1,2,10) 155.6493 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -51.8243 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) 70.6887 -DE/DX = 0.0 ! ! D9 D(2,1,5,16) -174.0257 -DE/DX = 0.0 ! ! D10 D(9,1,5,6) -175.2688 -DE/DX = 0.0 ! ! D11 D(9,1,5,8) -52.7559 -DE/DX = 0.0 ! ! D12 D(9,1,5,16) 62.5297 -DE/DX = 0.0 ! ! D13 D(14,1,5,6) 69.6744 -DE/DX = 0.0 ! ! D14 D(14,1,5,8) -167.8126 -DE/DX = 0.0 ! ! D15 D(14,1,5,16) -52.527 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0138 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) -169.8849 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) 169.8442 -DE/DX = 0.0 ! ! D19 D(10,2,3,11) -0.027 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -59.7559 -DE/DX = 0.0 ! ! D21 D(2,3,4,12) 34.6284 -DE/DX = 0.0 ! ! D22 D(2,3,4,13) -169.0998 -DE/DX = 0.0 ! ! D23 D(11,3,4,6) 109.9902 -DE/DX = 0.0 ! ! D24 D(11,3,4,12) -155.6256 -DE/DX = 0.0 ! ! D25 D(11,3,4,13) 0.6463 -DE/DX = 0.0 ! ! D26 D(3,4,6,5) 51.8475 -DE/DX = 0.0 ! ! D27 D(3,4,6,7) -70.6696 -DE/DX = 0.0 ! ! D28 D(3,4,6,15) 174.0424 -DE/DX = 0.0 ! ! D29 D(12,4,6,5) -69.6544 -DE/DX = 0.0 ! ! D30 D(12,4,6,7) 167.8284 -DE/DX = 0.0 ! ! D31 D(12,4,6,15) 52.5405 -DE/DX = 0.0 ! ! D32 D(13,4,6,5) 175.3078 -DE/DX = 0.0 ! ! D33 D(13,4,6,7) 52.7906 -DE/DX = 0.0 ! ! D34 D(13,4,6,15) -62.4973 -DE/DX = 0.0 ! ! D35 D(1,5,6,4) -0.0128 -DE/DX = 0.0 ! ! D36 D(1,5,6,7) 103.1671 -DE/DX = 0.0 ! ! D37 D(1,5,6,15) -102.3174 -DE/DX = 0.0 ! ! D38 D(8,5,6,4) -103.1795 -DE/DX = 0.0 ! ! D39 D(8,5,6,7) 0.0004 -DE/DX = 0.0 ! ! D40 D(8,5,6,15) 154.516 -DE/DX = 0.0 ! ! D41 D(16,5,6,4) 102.2992 -DE/DX = 0.0 ! ! D42 D(16,5,6,7) -154.5209 -DE/DX = 0.0 ! ! D43 D(16,5,6,15) -0.0053 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RAM1|ZDO|C6H10|AM1410|03-Dec-2013| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,-1.2167219729,-0.583957547,-0.3707771222|C,-0.7 633722965,0.6791266748,-0.0411123699|C,0.5955199647,0.9281851967,0.169 4329765|C,1.5336773058,-0.0800392091,0.0556205761|C,-0.5428559014,-1.6 47185551,1.3341457183|C,0.8018558414,-1.4006360586,1.5427569624|H,1.11 73526396,-0.708141133,2.3365446728|H,-1.296897801,-1.1507760648,1.9620 136406|H,-2.293637269,-0.8021254756,-0.3566470113|H,-1.4875363088,1.46 58894727,0.2246932806|H,0.8903538076,1.9018281707,0.5926749377|H,1.418 8230652,-0.8858283525,-0.6854610526|H,2.5648826729,0.0878897064,0.3961 588489|H,-0.6179673603,-1.2588820829,-1.0013649401|H,1.5505979703,-2.1 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 14:41:17 2013.