Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5628. 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 16-Nov-2015 ****************************************** %chk=H:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5,135=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 -1.5474 -2.23328 0.5859 C 0.41118 -2.23092 0.18098 C 0.70098 -0.91277 -0.20689 C -0.50781 0.35947 0.75242 C -1.76714 -0.0019 -0.04346 C -2.03786 -1.28721 -0.38606 H 1.59978 -0.62989 0.13378 H 0.66168 -2.59721 1.11018 H 0.45497 -2.83969 -0.60549 H -0.04598 1.22235 0.48223 H -2.43921 0.80471 -0.24987 H -2.67907 -1.5861 -1.18882 H -1.7172 -3.22323 0.50855 H 0.39907 -0.57606 -1.13802 H -1.42746 -1.82653 1.52053 H -0.39838 0.03047 1.69771 Add virtual bond connecting atoms C2 and C1 Dist= 3.78D+00. Add virtual bond connecting atoms C3 and C4 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4423 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0074 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0263 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4043 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0297 calculate D2E/DX2 analytically ! ! R7 R(2,9) 0.9955 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.0 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.002 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0351 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5329 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0153 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.0069 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3575 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 101.2912 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 98.6662 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 93.9827 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 122.3796 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 113.1699 calculate D2E/DX2 analytically ! ! A6 A(13,1,15) 118.6248 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.0184 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 93.1595 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 101.6718 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 122.2047 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 110.2878 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 118.9895 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.8706 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 110.8685 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 119.5766 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 101.5076 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 92.7665 calculate D2E/DX2 analytically ! ! A18 A(7,3,14) 118.4011 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 95.5974 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 97.9353 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 100.1824 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 115.84 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 119.9792 calculate D2E/DX2 analytically ! ! A24 A(10,4,16) 118.5612 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 121.203 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 116.0044 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 122.672 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 112.5308 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 121.7441 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 124.9839 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 34.3038 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 158.876 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -80.6572 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) 159.954 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,8) -75.4739 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,9) 44.993 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -80.2846 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 44.2876 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,9) 164.7544 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -75.9208 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 113.4805 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,5) 176.1074 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,12) 5.5086 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,5) 23.4306 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,12) -147.1681 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 31.279 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 142.6745 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -74.0361 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -72.3966 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) 38.9989 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -177.7117 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 140.0927 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -108.5118 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,14) 34.7776 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -72.5569 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 170.3239 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) 49.2944 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) 170.0478 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,10) 52.9286 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,16) -68.1009 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 50.3251 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -66.7941 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 172.1764 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 39.868 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -144.023 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) 141.4979 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) -42.3931 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,6) -65.2971 calculate D2E/DX2 analytically ! ! D39 D(16,4,5,11) 110.812 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 31.5723 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) -158.1892 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -144.2729 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) 25.9656 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 -1.547403 -2.233280 0.585896 2 6 0 0.411177 -2.230918 0.180977 3 6 0 0.700978 -0.912767 -0.206886 4 6 0 -0.507807 0.359465 0.752417 5 6 0 -1.767142 -0.001900 -0.043460 6 6 0 -2.037861 -1.287210 -0.386061 7 1 0 1.599784 -0.629894 0.133782 8 1 0 0.661678 -2.597215 1.110177 9 1 0 0.454973 -2.839691 -0.605485 10 1 0 -0.045976 1.222346 0.482229 11 1 0 -2.439207 0.804712 -0.249873 12 1 0 -2.679071 -1.586096 -1.188817 13 1 0 -1.717200 -3.223228 0.508546 14 1 0 0.399065 -0.576062 -1.138020 15 1 0 -1.427457 -1.826533 1.520533 16 1 0 -0.398380 0.030472 1.697712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.000000 0.000000 3 C 2.725340 1.404259 0.000000 4 C 2.798360 2.807340 2.000000 0.000000 5 C 2.328827 3.124735 2.635907 1.532948 0.000000 6 C 1.442324 2.685126 2.770117 2.519670 1.357456 7 H 3.560904 1.994565 1.001959 2.409041 3.429574 8 H 2.299425 1.029727 2.138589 3.199632 3.737072 9 H 2.407620 0.995513 1.983036 3.606306 3.647839 10 H 3.769136 3.496394 2.364641 1.015309 2.176589 11 H 3.274633 4.186331 3.579434 2.221066 1.070000 12 H 2.202073 3.441186 3.583614 3.502568 2.157112 13 H 1.007378 2.371069 3.420184 3.789168 3.268663 14 H 3.083342 2.116234 1.035148 2.295948 2.494028 15 H 1.026341 2.310522 2.889495 2.492860 2.427086 16 H 2.771455 2.840731 2.392861 1.006874 2.215003 6 7 8 9 10 6 C 0.000000 7 H 3.732929 0.000000 8 H 3.352961 2.388251 0.000000 9 H 2.944922 2.596210 1.744998 0.000000 10 H 3.319549 2.502145 3.934989 4.234881 0.000000 11 H 2.134424 4.303339 4.799826 4.667377 2.537311 12 H 1.070000 4.579540 4.179514 3.425494 4.196776 13 H 2.156689 4.227080 2.532373 2.471134 4.749401 14 H 2.647599 1.749886 3.034537 2.326099 2.461206 15 H 2.073297 3.538250 2.264249 3.014960 3.504602 16 H 2.960792 2.621950 2.893727 3.777666 1.738434 11 12 13 14 15 11 H 0.000000 12 H 2.579751 0.000000 13 H 4.161826 2.546848 0.000000 14 H 3.278891 3.240011 3.767923 0.000000 15 H 3.328878 2.994148 1.748949 3.459446 0.000000 16 H 2.925322 4.018319 3.706745 3.007520 2.130460 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 -0.026970 1.389975 0.506528 2 6 0 -1.611282 0.293499 -0.029844 3 6 0 -1.076128 -0.927133 -0.472121 4 6 0 0.604630 -1.336059 0.531787 5 6 0 1.458783 -0.272063 -0.166972 6 6 0 0.955953 0.955397 -0.455399 7 1 0 -1.662368 -1.693065 -0.200841 8 1 0 -2.063422 0.393361 0.889903 9 1 0 -1.965278 0.814686 -0.800620 10 1 0 0.733048 -2.289619 0.207618 11 1 0 2.479695 -0.535482 -0.349316 12 1 0 1.340725 1.615444 -1.204524 13 1 0 -0.453334 2.301854 0.467788 14 1 0 -0.598852 -0.973279 -1.389514 15 1 0 0.071235 0.931494 1.419505 16 1 0 0.288639 -1.187089 1.476114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6072835 3.9592644 2.5997212 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3215507497 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) = 0.184712983718 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0085 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=1.60D-02 Max=7.96D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.63D-03 Max=2.59D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.57D-04 Max=5.20D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.23D-05 Max=6.71D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.34D-05 Max=9.29D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.78D-06 Max=9.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.27D-07 Max=1.36D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 20 RMS=3.48D-08 Max=3.01D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=5.22D-09 Max=4.03D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.38900 -1.19128 -1.09550 -0.92303 -0.83141 Alpha occ. eigenvalues -- -0.70729 -0.61777 -0.59730 -0.52671 -0.52014 Alpha occ. eigenvalues -- -0.50499 -0.49450 -0.47137 -0.44731 -0.41010 Alpha occ. eigenvalues -- -0.34506 -0.31649 Alpha virt. eigenvalues -- 0.02358 0.04606 0.09506 0.15425 0.16992 Alpha virt. eigenvalues -- 0.17285 0.17808 0.18584 0.19128 0.19394 Alpha virt. eigenvalues -- 0.19682 0.19825 0.20305 0.20469 0.20910 Alpha virt. eigenvalues -- 0.21257 0.22472 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169017 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.188936 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.188734 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160860 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.179206 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153504 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 0.912603 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900749 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908247 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.902264 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876654 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865931 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 0.899114 0.000000 0.000000 0.000000 14 H 0.000000 0.895666 0.000000 0.000000 15 H 0.000000 0.000000 0.901890 0.000000 16 H 0.000000 0.000000 0.000000 0.896625 Mulliken charges: 1 1 C -0.169017 2 C -0.188936 3 C -0.188734 4 C -0.160860 5 C -0.179206 6 C -0.153504 7 H 0.087397 8 H 0.099251 9 H 0.091753 10 H 0.097736 11 H 0.123346 12 H 0.134069 13 H 0.100886 14 H 0.104334 15 H 0.098110 16 H 0.103375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029979 2 C 0.002068 3 C 0.002997 4 C 0.040251 5 C -0.055860 6 C -0.019435 APT charges: 1 1 C -0.169017 2 C -0.188936 3 C -0.188734 4 C -0.160860 5 C -0.179206 6 C -0.153504 7 H 0.087397 8 H 0.099251 9 H 0.091753 10 H 0.097736 11 H 0.123346 12 H 0.134069 13 H 0.100886 14 H 0.104334 15 H 0.098110 16 H 0.103375 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029979 2 C 0.002068 3 C 0.002997 4 C 0.040251 5 C -0.055860 6 C -0.019435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2622 Y= -0.0692 Z= 0.1530 Tot= 0.3114 N-N= 1.443215507497D+02 E-N=-2.438673858347D+02 KE=-2.162774913818D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.113 -2.405 47.299 6.038 -3.680 25.881 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 0.077193026 0.032285921 -0.071886047 2 6 -0.092491118 0.026891874 0.031297865 3 6 -0.069966735 0.047944897 0.049119175 4 6 -0.044031258 -0.094205680 -0.111630318 5 6 0.045863686 0.014748886 0.028286712 6 6 -0.002369801 0.013702416 0.039214561 7 1 0.078466620 0.036895031 0.026106893 8 1 0.025385171 -0.018719594 0.050434298 9 1 0.000694715 -0.069244144 -0.067896436 10 1 0.022720948 0.063932062 -0.014715160 11 1 -0.003322454 0.018035409 -0.018420525 12 1 -0.012595281 -0.003754334 -0.012137315 13 1 -0.020077499 -0.073023319 -0.007368934 14 1 -0.009108736 0.011531939 -0.054493712 15 1 0.000109721 0.016569485 0.063255287 16 1 0.003528994 -0.023590851 0.070833656 ------------------------------------------------------------------- Cartesian Forces: Max 0.111630318 RMS 0.046983294 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.096013219 RMS 0.025625051 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 --- -0.03070 0.00012 0.00363 0.00960 0.01156 Eigenvalues --- 0.01636 0.01976 0.02839 0.03604 0.03859 Eigenvalues --- 0.04051 0.04570 0.04626 0.04715 0.05238 Eigenvalues --- 0.05390 0.05623 0.05818 0.06686 0.07316 Eigenvalues --- 0.07730 0.09035 0.09426 0.10392 0.10677 Eigenvalues --- 0.12250 0.16782 0.21306 0.30629 0.40636 Eigenvalues --- 0.41151 0.46721 0.47034 0.48148 0.49257 Eigenvalues --- 0.50136 0.52648 0.54735 0.55286 0.55735 Eigenvalues --- 0.61612 0.76469 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D38 D39 1 -0.55050 -0.51665 0.24061 -0.19346 -0.19103 D15 D14 D21 D22 D17 1 0.17795 0.17091 -0.15424 0.15201 0.14617 RFO step: Lambda0=4.582921939D-02 Lambda=-1.03417242D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.03661294 RMS(Int)= 0.00135691 Iteration 2 RMS(Cart)= 0.00112638 RMS(Int)= 0.00064555 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00064554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.77945 -0.04679 0.00000 0.14940 0.14986 3.92931 R2 2.72560 0.01160 0.00000 -0.03170 -0.03130 2.69430 R3 1.90367 0.07571 0.00000 0.04826 0.04826 1.95192 R4 1.93950 0.06418 0.00000 0.04248 0.04248 1.98199 R5 2.65366 0.06506 0.00000 0.00153 0.00132 2.65499 R6 1.94590 0.05835 0.00000 0.03709 0.03709 1.98299 R7 1.88125 0.09601 0.00000 0.05806 0.05806 1.93930 R8 3.77945 -0.04764 0.00000 0.12598 0.12551 3.90497 R9 1.89343 0.08968 0.00000 0.05477 0.05477 1.94820 R10 1.95615 0.05543 0.00000 0.03644 0.03644 1.99259 R11 2.89685 -0.05001 0.00000 -0.10332 -0.10366 2.79319 R12 1.91866 0.06858 0.00000 0.04771 0.04771 1.96637 R13 1.90272 0.07459 0.00000 0.05054 0.05054 1.95326 R14 2.56522 0.00864 0.00000 0.01482 0.01500 2.58022 R15 2.02201 0.01924 0.00000 0.02040 0.02040 2.04240 R16 2.02201 0.01770 0.00000 0.01773 0.01773 2.03974 A1 1.76787 0.00057 0.00000 -0.02724 -0.02691 1.74095 A2 1.72205 0.00594 0.00000 -0.02236 -0.02240 1.69965 A3 1.64031 0.00150 0.00000 -0.04285 -0.04205 1.59826 A4 2.13593 0.00121 0.00000 0.01699 0.01572 2.15164 A5 1.97519 -0.00284 0.00000 0.02733 0.02563 2.00082 A6 2.07039 -0.00239 0.00000 -0.00116 -0.00302 2.06738 A7 1.83292 -0.00483 0.00000 -0.00432 -0.00420 1.82872 A8 1.62594 0.00149 0.00000 -0.03799 -0.03757 1.58837 A9 1.77451 0.00369 0.00000 -0.04588 -0.04576 1.72874 A10 2.13287 0.00022 0.00000 0.01294 0.01200 2.14487 A11 1.92489 0.00295 0.00000 0.03479 0.03385 1.95874 A12 2.07676 -0.00349 0.00000 0.00139 -0.00109 2.07567 A13 1.91760 0.00480 0.00000 -0.00042 -0.00084 1.91676 A14 1.93502 0.00803 0.00000 0.04239 0.04218 1.97720 A15 2.08701 -0.00704 0.00000 0.00578 0.00472 2.09172 A16 1.77164 -0.00092 0.00000 -0.04727 -0.04704 1.72460 A17 1.61908 -0.00182 0.00000 -0.03510 -0.03460 1.58448 A18 2.06649 -0.00276 0.00000 0.00316 0.00088 2.06737 A19 1.66849 0.01006 0.00000 0.00583 0.00555 1.67404 A20 1.70929 -0.00199 0.00000 -0.02360 -0.02341 1.68588 A21 1.74851 0.00329 0.00000 -0.04592 -0.04579 1.70272 A22 2.02179 -0.00353 0.00000 0.01404 0.01406 2.03585 A23 2.09403 -0.00324 0.00000 0.01844 0.01762 2.11166 A24 2.06928 0.00142 0.00000 -0.00222 -0.00385 2.06544 A25 2.11539 -0.00516 0.00000 0.00787 0.00727 2.12266 A26 2.02466 0.00169 0.00000 0.01132 0.01157 2.03623 A27 2.14103 0.00356 0.00000 -0.01860 -0.01831 2.12272 A28 1.96403 0.01811 0.00000 0.03718 0.03692 2.00096 A29 2.12484 -0.00719 0.00000 -0.00343 -0.00348 2.12136 A30 2.18138 -0.00981 0.00000 -0.02847 -0.02873 2.15265 D1 0.59871 -0.00641 0.00000 0.00256 0.00247 0.60119 D2 2.77291 -0.00686 0.00000 0.00143 0.00116 2.77406 D3 -1.40773 -0.00939 0.00000 -0.01598 -0.01544 -1.42317 D4 2.79172 -0.00282 0.00000 0.00383 0.00353 2.79525 D5 -1.31727 -0.00327 0.00000 0.00270 0.00221 -1.31506 D6 0.78528 -0.00580 0.00000 -0.01471 -0.01438 0.77089 D7 -1.40123 -0.00396 0.00000 -0.01034 -0.01052 -1.41175 D8 0.77296 -0.00440 0.00000 -0.01146 -0.01184 0.76112 D9 2.87551 -0.00693 0.00000 -0.02887 -0.02843 2.84707 D10 -1.32507 0.00819 0.00000 0.00904 0.00875 -1.31632 D11 1.98061 0.00205 0.00000 -0.02161 -0.02219 1.95842 D12 3.07365 -0.00018 0.00000 0.04997 0.05034 3.12399 D13 0.09614 -0.00632 0.00000 0.01931 0.01940 0.11554 D14 0.40894 0.00937 0.00000 -0.04427 -0.04479 0.36415 D15 -2.56857 0.00323 0.00000 -0.07492 -0.07573 -2.64430 D16 0.54592 -0.01031 0.00000 -0.04631 -0.04577 0.50015 D17 2.49014 -0.00445 0.00000 -0.08037 -0.08032 2.40982 D18 -1.29217 -0.00758 0.00000 -0.00464 -0.00398 -1.29616 D19 -1.26356 -0.00884 0.00000 -0.00101 -0.00054 -1.26410 D20 0.68066 -0.00298 0.00000 -0.03508 -0.03509 0.64557 D21 -3.10165 -0.00610 0.00000 0.04065 0.04125 -3.06041 D22 2.44508 -0.00722 0.00000 -0.08655 -0.08666 2.35842 D23 -1.89389 -0.00136 0.00000 -0.12061 -0.12121 -2.01510 D24 0.60698 -0.00449 0.00000 -0.04488 -0.04487 0.56211 D25 -1.26636 0.00528 0.00000 0.00987 0.01047 -1.25589 D26 2.97271 0.00719 0.00000 -0.00145 -0.00081 2.97190 D27 0.86035 0.00539 0.00000 0.02024 0.02015 0.88050 D28 2.96789 -0.00542 0.00000 -0.01413 -0.01332 2.95457 D29 0.92378 -0.00351 0.00000 -0.02545 -0.02460 0.89918 D30 -1.18859 -0.00531 0.00000 -0.00376 -0.00364 -1.19222 D31 0.87834 -0.00192 0.00000 -0.00008 -0.00009 0.87825 D32 -1.16578 -0.00002 0.00000 -0.01140 -0.01137 -1.17715 D33 3.00505 -0.00181 0.00000 0.01029 0.00959 3.01464 D34 0.69583 0.00701 0.00000 0.04713 0.04697 0.74279 D35 -2.51367 0.00861 0.00000 0.05593 0.05557 -2.45810 D36 2.46960 0.00923 0.00000 0.02629 0.02615 2.49575 D37 -0.73990 0.01083 0.00000 0.03509 0.03475 -0.70514 D38 -1.13965 -0.00232 0.00000 0.09305 0.09342 -1.04623 D39 1.93403 -0.00072 0.00000 0.10185 0.10203 2.03606 D40 0.55104 -0.00782 0.00000 -0.03146 -0.03191 0.51913 D41 -2.76092 -0.00103 0.00000 0.00345 0.00263 -2.75829 D42 -2.51804 -0.00942 0.00000 -0.04213 -0.04218 -2.56022 D43 0.45319 -0.00262 0.00000 -0.00722 -0.00765 0.44554 Item Value Threshold Converged? Maximum Force 0.096013 0.000450 NO RMS Force 0.025625 0.000300 NO Maximum Displacement 0.116028 0.001800 NO RMS Displacement 0.036224 0.001200 NO Predicted change in Energy=-1.982666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585053 -2.238168 0.608228 2 6 0 0.444659 -2.244517 0.156867 3 6 0 0.732828 -0.921166 -0.216782 4 6 0 -0.555377 0.375487 0.747222 5 6 0 -1.752883 0.013963 -0.040198 6 6 0 -2.042048 -1.284471 -0.348019 7 1 0 1.623890 -0.573827 0.168192 8 1 0 0.673200 -2.631556 1.105084 9 1 0 0.428976 -2.880594 -0.648316 10 1 0 -0.066287 1.253117 0.476457 11 1 0 -2.417350 0.822120 -0.311272 12 1 0 -2.675526 -1.571487 -1.173484 13 1 0 -1.744711 -3.254492 0.516002 14 1 0 0.416599 -0.560274 -1.155711 15 1 0 -1.400929 -1.845928 1.563359 16 1 0 -0.419833 0.013996 1.706036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.079302 0.000000 3 C 2.790646 1.404960 0.000000 4 C 2.812605 2.865836 2.066419 0.000000 5 C 2.349620 3.157334 2.661655 1.478091 0.000000 6 C 1.425760 2.712989 2.801633 2.482983 1.365393 7 H 3.641562 2.044974 1.030942 2.446564 3.433878 8 H 2.345490 1.049355 2.162480 3.267993 3.767800 9 H 2.459253 1.026235 2.029262 3.676757 3.675429 10 H 3.809605 3.549176 2.417990 1.040556 2.155700 11 H 3.302054 4.220724 3.601610 2.187884 1.080793 12 H 2.192736 3.458085 3.599315 3.460470 2.156213 13 H 1.032914 2.437698 3.481319 3.826844 3.315452 14 H 3.151732 2.135491 1.054434 2.332711 2.506146 15 H 1.048823 2.354419 2.928652 2.513110 2.480818 16 H 2.763180 2.871960 2.429071 1.033620 2.196897 6 7 8 9 10 6 C 0.000000 7 H 3.769693 0.000000 8 H 3.361356 2.452719 0.000000 9 H 2.956982 2.723174 1.787757 0.000000 10 H 3.320052 2.507877 4.004086 4.312536 0.000000 11 H 2.140076 4.302344 4.846178 4.682441 2.516699 12 H 1.079382 4.613067 4.186834 3.409911 4.184354 13 H 2.171618 4.319075 2.565416 2.494063 4.810116 14 H 2.687335 1.791774 3.076889 2.375181 2.487075 15 H 2.092757 3.565706 2.264782 3.051326 3.544955 16 H 2.921770 2.624367 2.924861 3.826500 1.781090 11 12 13 14 15 11 H 0.000000 12 H 2.557228 0.000000 13 H 4.213738 2.559939 0.000000 14 H 3.264254 3.253321 3.837277 0.000000 15 H 3.415528 3.031538 1.788630 3.514207 0.000000 16 H 2.951723 3.986670 3.722163 3.036281 2.107658 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 -0.034808 1.424366 0.500018 2 6 0 -1.655144 0.238104 -0.039231 3 6 0 -1.086917 -0.979176 -0.450644 4 6 0 0.697726 -1.290826 0.543343 5 6 0 1.460201 -0.254280 -0.183952 6 6 0 0.923620 0.971946 -0.453672 7 1 0 -1.602776 -1.804915 -0.111696 8 1 0 -2.091758 0.372739 0.905432 9 1 0 -2.003661 0.790907 -0.830497 10 1 0 0.836230 -2.274812 0.234563 11 1 0 2.481960 -0.494801 -0.441384 12 1 0 1.279339 1.614061 -1.245011 13 1 0 -0.511743 2.338234 0.434537 14 1 0 -0.595844 -1.040954 -1.381698 15 1 0 0.029515 0.960401 1.438436 16 1 0 0.350675 -1.121669 1.502151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5473483 3.8624562 2.5441848 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4512916549 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.008515 -0.006284 -0.014599 Ang= 2.07 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) = 0.164311913297 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0076 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.058099910 0.023401011 -0.053950310 2 6 -0.063550448 0.024974981 0.016456292 3 6 -0.047185858 0.027225879 0.038244565 4 6 -0.024812408 -0.066771941 -0.078500250 5 6 0.029216647 0.012925224 0.021496474 6 6 -0.008823037 0.005556203 0.034381703 7 1 0.047558766 0.029129994 0.019843618 8 1 0.019515003 -0.012542237 0.032434403 9 1 -0.005801505 -0.046935409 -0.042527996 10 1 0.013942816 0.044027318 -0.006376822 11 1 0.000896796 0.011783630 -0.018483432 12 1 -0.008188837 -0.002331477 -0.008305742 13 1 -0.013850966 -0.047667289 -0.005826782 14 1 -0.003266450 0.006410728 -0.037269809 15 1 0.001296585 0.008234943 0.042688296 16 1 0.004952985 -0.017421559 0.045695792 ------------------------------------------------------------------- Cartesian Forces: Max 0.078500250 RMS 0.032400476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062547369 RMS 0.017084456 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 --- -0.04195 0.00013 0.00370 0.01016 0.01158 Eigenvalues --- 0.01643 0.01985 0.02838 0.03603 0.03856 Eigenvalues --- 0.04053 0.04589 0.04623 0.04710 0.05228 Eigenvalues --- 0.05383 0.05609 0.05821 0.06687 0.07314 Eigenvalues --- 0.07725 0.09027 0.09446 0.10400 0.10671 Eigenvalues --- 0.12231 0.16762 0.21229 0.30746 0.40635 Eigenvalues --- 0.41143 0.46437 0.47005 0.48108 0.49227 Eigenvalues --- 0.50127 0.52222 0.54566 0.55293 0.55715 Eigenvalues --- 0.61693 0.76375 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D38 D39 1 -0.55728 -0.51945 0.24305 -0.19476 -0.19088 D15 D14 D21 D22 D17 1 0.17773 0.17037 -0.15151 0.14994 0.14323 RFO step: Lambda0=2.659010176D-02 Lambda=-6.07624770D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.04155185 RMS(Int)= 0.00167824 Iteration 2 RMS(Cart)= 0.00162404 RMS(Int)= 0.00065348 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00065348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92931 -0.03572 0.00000 0.14693 0.14747 4.07679 R2 2.69430 0.00457 0.00000 -0.04350 -0.04318 2.65111 R3 1.95192 0.04956 0.00000 0.04728 0.04728 1.99920 R4 1.98199 0.04218 0.00000 0.04135 0.04135 2.02334 R5 2.65499 0.03799 0.00000 -0.01408 -0.01424 2.64075 R6 1.98299 0.03818 0.00000 0.03659 0.03659 2.01958 R7 1.93930 0.06255 0.00000 0.05596 0.05596 1.99526 R8 3.90497 -0.03716 0.00000 0.10917 0.10858 4.01355 R9 1.94820 0.05833 0.00000 0.05245 0.05245 2.00065 R10 1.99259 0.03636 0.00000 0.03596 0.03596 2.02855 R11 2.79319 -0.03168 0.00000 -0.09591 -0.09620 2.69698 R12 1.96637 0.04535 0.00000 0.04660 0.04660 2.01297 R13 1.95326 0.04913 0.00000 0.04964 0.04964 2.00289 R14 2.58022 0.00805 0.00000 0.02201 0.02222 2.60243 R15 2.04240 0.01290 0.00000 0.01908 0.01908 2.06148 R16 2.03974 0.01178 0.00000 0.01753 0.01753 2.05726 A1 1.74095 0.00093 0.00000 -0.02504 -0.02487 1.71608 A2 1.69965 0.00518 0.00000 -0.01440 -0.01451 1.68514 A3 1.59826 0.00080 0.00000 -0.04338 -0.04236 1.55590 A4 2.15164 0.00023 0.00000 0.00922 0.00827 2.15992 A5 2.00082 -0.00115 0.00000 0.03231 0.03079 2.03161 A6 2.06738 -0.00182 0.00000 -0.01089 -0.01233 2.05505 A7 1.82872 -0.00119 0.00000 0.00848 0.00840 1.83712 A8 1.58837 0.00120 0.00000 -0.03283 -0.03248 1.55589 A9 1.72874 0.00106 0.00000 -0.06313 -0.06290 1.66584 A10 2.14487 -0.00112 0.00000 0.00319 0.00257 2.14744 A11 1.95874 0.00294 0.00000 0.04596 0.04527 2.00401 A12 2.07567 -0.00248 0.00000 -0.00942 -0.01221 2.06346 A13 1.91676 0.00331 0.00000 -0.00425 -0.00503 1.91173 A14 1.97720 0.00684 0.00000 0.05339 0.05295 2.03015 A15 2.09172 -0.00590 0.00000 -0.00075 -0.00180 2.08993 A16 1.72460 -0.00152 0.00000 -0.05776 -0.05700 1.66761 A17 1.58448 -0.00013 0.00000 -0.02374 -0.02309 1.56138 A18 2.06737 -0.00229 0.00000 -0.00737 -0.00958 2.05778 A19 1.67404 0.00737 0.00000 0.00927 0.00880 1.68284 A20 1.68588 -0.00016 0.00000 -0.00818 -0.00781 1.67808 A21 1.70272 0.00159 0.00000 -0.05419 -0.05416 1.64857 A22 2.03585 -0.00186 0.00000 0.01678 0.01686 2.05271 A23 2.11166 -0.00195 0.00000 0.01620 0.01551 2.12717 A24 2.06544 0.00029 0.00000 -0.01147 -0.01263 2.05281 A25 2.12266 -0.00481 0.00000 0.00435 0.00368 2.12634 A26 2.03623 0.00252 0.00000 0.01740 0.01763 2.05386 A27 2.12272 0.00239 0.00000 -0.02072 -0.02046 2.10226 A28 2.00096 0.01282 0.00000 0.04288 0.04234 2.04330 A29 2.12136 -0.00504 0.00000 -0.00249 -0.00286 2.11850 A30 2.15265 -0.00692 0.00000 -0.03358 -0.03412 2.11853 D1 0.60119 -0.00378 0.00000 0.00639 0.00640 0.60759 D2 2.77406 -0.00480 0.00000 0.00056 0.00008 2.77414 D3 -1.42317 -0.00698 0.00000 -0.02234 -0.02154 -1.44471 D4 2.79525 -0.00169 0.00000 0.00463 0.00437 2.79962 D5 -1.31506 -0.00271 0.00000 -0.00120 -0.00195 -1.31701 D6 0.77089 -0.00489 0.00000 -0.02410 -0.02357 0.74732 D7 -1.41175 -0.00287 0.00000 -0.01498 -0.01518 -1.42693 D8 0.76112 -0.00389 0.00000 -0.02081 -0.02150 0.73962 D9 2.84707 -0.00607 0.00000 -0.04371 -0.04312 2.80396 D10 -1.31632 0.00787 0.00000 0.02794 0.02789 -1.28843 D11 1.95842 0.00136 0.00000 -0.02439 -0.02503 1.93339 D12 3.12399 0.00064 0.00000 0.06086 0.06124 -3.09796 D13 0.11554 -0.00588 0.00000 0.00853 0.00832 0.12386 D14 0.36415 0.00896 0.00000 -0.02557 -0.02592 0.33823 D15 -2.64430 0.00245 0.00000 -0.07790 -0.07884 -2.72313 D16 0.50015 -0.00739 0.00000 -0.05271 -0.05210 0.44804 D17 2.40982 -0.00364 0.00000 -0.09672 -0.09684 2.31298 D18 -1.29616 -0.00649 0.00000 -0.01963 -0.01901 -1.31516 D19 -1.26410 -0.00760 0.00000 -0.01880 -0.01832 -1.28243 D20 0.64557 -0.00386 0.00000 -0.06281 -0.06306 0.58251 D21 -3.06041 -0.00671 0.00000 0.01428 0.01477 -3.04563 D22 2.35842 -0.00560 0.00000 -0.10287 -0.10282 2.25560 D23 -2.01510 -0.00186 0.00000 -0.14688 -0.14755 -2.16265 D24 0.56211 -0.00471 0.00000 -0.06980 -0.06972 0.49239 D25 -1.25589 0.00459 0.00000 0.01876 0.01938 -1.23651 D26 2.97190 0.00516 0.00000 0.00135 0.00195 2.97385 D27 0.88050 0.00456 0.00000 0.02630 0.02639 0.90689 D28 2.95457 -0.00360 0.00000 -0.01115 -0.01053 2.94405 D29 0.89918 -0.00304 0.00000 -0.02857 -0.02796 0.87122 D30 -1.19222 -0.00363 0.00000 -0.00361 -0.00352 -1.19574 D31 0.87825 -0.00109 0.00000 0.00659 0.00654 0.88478 D32 -1.17715 -0.00053 0.00000 -0.01083 -0.01090 -1.18805 D33 3.01464 -0.00113 0.00000 0.01413 0.01354 3.02818 D34 0.74279 0.00530 0.00000 0.06214 0.06157 0.80437 D35 -2.45810 0.00722 0.00000 0.08081 0.08022 -2.37788 D36 2.49575 0.00865 0.00000 0.06108 0.06085 2.55660 D37 -0.70514 0.01058 0.00000 0.07975 0.07950 -0.62565 D38 -1.04623 -0.00084 0.00000 0.11688 0.11704 -0.92919 D39 2.03606 0.00109 0.00000 0.13555 0.13568 2.17175 D40 0.51913 -0.00779 0.00000 -0.05392 -0.05442 0.46471 D41 -2.75829 -0.00095 0.00000 0.00230 0.00119 -2.75711 D42 -2.56022 -0.00980 0.00000 -0.07485 -0.07489 -2.63511 D43 0.44554 -0.00296 0.00000 -0.01864 -0.01928 0.42625 Item Value Threshold Converged? Maximum Force 0.062547 0.000450 NO RMS Force 0.017084 0.000300 NO Maximum Displacement 0.161200 0.001800 NO RMS Displacement 0.041126 0.001200 NO Predicted change in Energy=-1.520684D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.623922 -2.243644 0.632572 2 6 0 0.473597 -2.246159 0.128063 3 6 0 0.769044 -0.926176 -0.222865 4 6 0 -0.596093 0.386699 0.738187 5 6 0 -1.737429 0.027554 -0.039770 6 6 0 -2.055620 -1.287119 -0.298477 7 1 0 1.638034 -0.507690 0.213670 8 1 0 0.688539 -2.654902 1.091848 9 1 0 0.379869 -2.911046 -0.686769 10 1 0 -0.087698 1.287126 0.482346 11 1 0 -2.381202 0.832714 -0.396575 12 1 0 -2.679866 -1.562985 -1.146646 13 1 0 -1.776453 -3.284427 0.519761 14 1 0 0.450978 -0.544108 -1.174274 15 1 0 -1.372569 -1.879484 1.607569 16 1 0 -0.429055 -0.014150 1.705026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.157342 0.000000 3 C 2.862478 1.397423 0.000000 4 C 2.826002 2.906618 2.123879 0.000000 5 C 2.371342 3.175937 2.688035 1.427182 0.000000 6 C 1.402909 2.738364 2.848635 2.450828 1.377149 7 H 3.718787 2.094162 1.058696 2.463001 3.427021 8 H 2.393229 1.068715 2.173348 3.320646 3.789650 9 H 2.490234 1.055846 2.075180 3.722650 3.679256 10 H 3.853425 3.595089 2.475891 1.065217 2.140266 11 H 3.331154 4.231380 3.612190 2.161765 1.090888 12 H 2.178056 3.469285 3.626827 3.419937 2.154803 13 H 1.057933 2.508816 3.548577 3.862399 3.359139 14 H 3.233933 2.143261 1.073463 2.370710 2.530419 15 H 1.070706 2.394101 2.974187 2.548397 2.546300 16 H 2.747455 2.878100 2.446221 1.059886 2.181260 6 7 8 9 10 6 C 0.000000 7 H 3.809578 0.000000 8 H 3.366637 2.506643 0.000000 9 H 2.952883 2.858302 1.823284 0.000000 10 H 3.333037 2.504337 4.063695 4.382932 0.000000 11 H 2.146932 4.280577 4.878747 4.660843 2.497829 12 H 1.088657 4.648481 4.189187 3.375016 4.182831 13 H 2.176394 4.411654 2.607637 2.498971 4.873642 14 H 2.757194 1.826696 3.105993 2.417667 2.527445 15 H 2.109614 3.590057 2.261726 3.065802 3.597838 16 H 2.877532 2.596263 2.932333 3.842792 1.817908 11 12 13 14 15 11 H 0.000000 12 H 2.528078 0.000000 13 H 4.261014 2.560553 0.000000 14 H 3.243716 3.292576 3.916702 0.000000 15 H 3.519937 3.065110 1.822173 3.584300 0.000000 16 H 2.990783 3.949313 3.730289 3.057071 2.092651 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 0.019730 1.462287 0.490373 2 6 0 -1.677584 0.247670 -0.055482 3 6 0 -1.141451 -0.988942 -0.424458 4 6 0 0.723431 -1.274025 0.551146 5 6 0 1.447300 -0.300586 -0.200705 6 6 0 0.939182 0.956674 -0.440818 7 1 0 -1.606107 -1.844758 -0.009113 8 1 0 -2.101196 0.435096 0.907626 9 1 0 -1.981808 0.857314 -0.862076 10 1 0 0.840454 -2.296667 0.276928 11 1 0 2.444138 -0.570422 -0.552186 12 1 0 1.293119 1.561598 -1.273868 13 1 0 -0.464100 2.397763 0.390296 14 1 0 -0.649933 -1.094678 -1.372905 15 1 0 0.018524 1.001336 1.456776 16 1 0 0.343256 -1.065054 1.518182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4812578 3.7898374 2.4910127 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 142.7085573241 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.008813 -0.005094 0.007416 Ang= 1.44 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) = 0.146976087263 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0068 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 0.028480609 0.018360836 -0.035866657 2 6 -0.026497986 0.027172385 0.002504066 3 6 -0.022338672 -0.002136047 0.021937876 4 6 -0.017263247 -0.032968299 -0.044216071 5 6 0.017233815 0.016824827 0.016344567 6 6 -0.013316504 -0.010484110 0.029468116 7 1 0.021040563 0.020570442 0.015014992 8 1 0.013737988 -0.007225080 0.016947364 9 1 -0.010840897 -0.026608953 -0.021319939 10 1 0.005757427 0.026746066 0.000549933 11 1 0.004843704 0.005775828 -0.017242276 12 1 -0.003566595 -0.001252041 -0.005221506 13 1 -0.008175714 -0.026123856 -0.004213632 14 1 0.001508934 0.002702662 -0.021695466 15 1 0.002446711 0.001849343 0.023942367 16 1 0.006949865 -0.013204002 0.023066267 ------------------------------------------------------------------- Cartesian Forces: Max 0.044216071 RMS 0.018729323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034171857 RMS 0.009431270 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 --- -0.07554 0.00012 0.00406 0.01138 0.01292 Eigenvalues --- 0.01710 0.02160 0.02831 0.03600 0.03849 Eigenvalues --- 0.04059 0.04606 0.04639 0.04700 0.05209 Eigenvalues --- 0.05370 0.05576 0.05837 0.06682 0.07292 Eigenvalues --- 0.07713 0.09005 0.09536 0.10415 0.10645 Eigenvalues --- 0.12156 0.16674 0.21026 0.30800 0.40633 Eigenvalues --- 0.41107 0.45730 0.46988 0.48050 0.49158 Eigenvalues --- 0.50116 0.51651 0.54505 0.55346 0.55699 Eigenvalues --- 0.61816 0.76172 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D38 D39 1 0.55582 0.53073 -0.24518 0.19558 0.19487 D15 D14 D22 D17 D21 1 -0.16901 -0.15480 -0.14758 -0.14134 0.13298 RFO step: Lambda0=1.466568555D-03 Lambda=-3.23885322D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05572657 RMS(Int)= 0.00257868 Iteration 2 RMS(Cart)= 0.00288857 RMS(Int)= 0.00067254 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00067251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.07679 -0.01597 0.00000 -0.01538 -0.01502 4.06176 R2 2.65111 -0.00495 0.00000 -0.05065 -0.05114 2.59998 R3 1.99920 0.02733 0.00000 0.05582 0.05582 2.05502 R4 2.02334 0.02301 0.00000 0.04839 0.04839 2.07173 R5 2.64075 0.00978 0.00000 -0.02417 -0.02369 2.61706 R6 2.01958 0.02081 0.00000 0.04503 0.04503 2.06461 R7 1.99526 0.03417 0.00000 0.06350 0.06350 2.05876 R8 4.01355 -0.01677 0.00000 -0.03203 -0.03221 3.98134 R9 2.00065 0.03159 0.00000 0.05865 0.05865 2.05929 R10 2.02855 0.01974 0.00000 0.04254 0.04254 2.07109 R11 2.69698 -0.01710 0.00000 -0.08228 -0.08225 2.61473 R12 2.01297 0.02522 0.00000 0.05241 0.05241 2.06538 R13 2.00289 0.02713 0.00000 0.05734 0.05734 2.06024 R14 2.60243 0.01414 0.00000 0.03881 0.03852 2.64095 R15 2.06148 0.00704 0.00000 0.01715 0.01715 2.07863 R16 2.05726 0.00643 0.00000 0.01765 0.01765 2.07491 A1 1.71608 0.00013 0.00000 0.00146 0.00013 1.71621 A2 1.68514 0.00429 0.00000 0.03351 0.03443 1.71957 A3 1.55590 -0.00051 0.00000 -0.01045 -0.01014 1.54576 A4 2.15992 -0.00053 0.00000 -0.01563 -0.01581 2.14410 A5 2.03161 0.00064 0.00000 0.03310 0.03319 2.06480 A6 2.05505 -0.00130 0.00000 -0.02484 -0.02487 2.03018 A7 1.83712 0.00190 0.00000 0.04366 0.04328 1.88040 A8 1.55589 0.00032 0.00000 0.01447 0.01507 1.57096 A9 1.66584 -0.00213 0.00000 -0.07137 -0.07165 1.59419 A10 2.14744 -0.00162 0.00000 -0.02737 -0.02796 2.11948 A11 2.00401 0.00297 0.00000 0.05651 0.05745 2.06146 A12 2.06346 -0.00155 0.00000 -0.02768 -0.02788 2.03558 A13 1.91173 0.00232 0.00000 -0.01207 -0.01302 1.89871 A14 2.03015 0.00527 0.00000 0.05930 0.05866 2.08881 A15 2.08993 -0.00385 0.00000 -0.01846 -0.01819 2.07174 A16 1.66761 -0.00291 0.00000 -0.05275 -0.05128 1.61633 A17 1.56138 0.00050 0.00000 0.02871 0.02913 1.59051 A18 2.05778 -0.00167 0.00000 -0.02717 -0.02707 2.03071 A19 1.68284 0.00422 0.00000 0.02600 0.02477 1.70761 A20 1.67808 0.00169 0.00000 0.05022 0.05068 1.72876 A21 1.64857 -0.00119 0.00000 -0.05340 -0.05382 1.59475 A22 2.05271 -0.00051 0.00000 0.01623 0.01465 2.06735 A23 2.12717 -0.00060 0.00000 0.00229 0.00287 2.13003 A24 2.05281 -0.00048 0.00000 -0.02579 -0.02498 2.02783 A25 2.12634 -0.00403 0.00000 -0.00882 -0.00961 2.11673 A26 2.05386 0.00271 0.00000 0.02967 0.02948 2.08334 A27 2.10226 0.00139 0.00000 -0.01901 -0.01921 2.08306 A28 2.04330 0.00767 0.00000 0.04775 0.04609 2.08939 A29 2.11850 -0.00302 0.00000 -0.00391 -0.00529 2.11321 A30 2.11853 -0.00419 0.00000 -0.03674 -0.03808 2.08044 D1 0.60759 -0.00130 0.00000 0.00689 0.00650 0.61409 D2 2.77414 -0.00258 0.00000 -0.00994 -0.00970 2.76444 D3 -1.44471 -0.00419 0.00000 -0.03877 -0.03832 -1.48303 D4 2.79962 -0.00069 0.00000 -0.00023 -0.00058 2.79905 D5 -1.31701 -0.00198 0.00000 -0.01706 -0.01678 -1.33379 D6 0.74732 -0.00358 0.00000 -0.04588 -0.04540 0.70193 D7 -1.42693 -0.00187 0.00000 -0.02506 -0.02553 -1.45246 D8 0.73962 -0.00316 0.00000 -0.04189 -0.04173 0.69789 D9 2.80396 -0.00476 0.00000 -0.07072 -0.07035 2.73361 D10 -1.28843 0.00702 0.00000 0.08540 0.08637 -1.20205 D11 1.93339 0.00074 0.00000 -0.01205 -0.01250 1.92089 D12 -3.09796 0.00176 0.00000 0.04759 0.04873 -3.04923 D13 0.12386 -0.00452 0.00000 -0.04985 -0.05014 0.07372 D14 0.33823 0.00662 0.00000 0.08009 0.08067 0.41890 D15 -2.72313 0.00034 0.00000 -0.01735 -0.01820 -2.74134 D16 0.44804 -0.00446 0.00000 -0.05679 -0.05735 0.39070 D17 2.31298 -0.00385 0.00000 -0.09841 -0.09961 2.21337 D18 -1.31516 -0.00477 0.00000 -0.07595 -0.07651 -1.39168 D19 -1.28243 -0.00557 0.00000 -0.09516 -0.09469 -1.37711 D20 0.58251 -0.00496 0.00000 -0.13677 -0.13695 0.44556 D21 -3.04563 -0.00588 0.00000 -0.11431 -0.11385 3.12370 D22 2.25560 -0.00475 0.00000 -0.09445 -0.09403 2.16157 D23 -2.16265 -0.00415 0.00000 -0.13606 -0.13630 -2.29895 D24 0.49239 -0.00506 0.00000 -0.11360 -0.11320 0.37919 D25 -1.23651 0.00340 0.00000 0.03980 0.04009 -1.19642 D26 2.97385 0.00282 0.00000 0.00898 0.00823 2.98208 D27 0.90689 0.00326 0.00000 0.03661 0.03673 0.94362 D28 2.94405 -0.00182 0.00000 0.00267 0.00259 2.94664 D29 0.87122 -0.00240 0.00000 -0.02815 -0.02926 0.84195 D30 -1.19574 -0.00196 0.00000 -0.00052 -0.00076 -1.19650 D31 0.88478 -0.00008 0.00000 0.02914 0.02953 0.91432 D32 -1.18805 -0.00065 0.00000 -0.00168 -0.00232 -1.19037 D33 3.02818 -0.00022 0.00000 0.02595 0.02618 3.05436 D34 0.80437 0.00333 0.00000 0.07372 0.07169 0.87606 D35 -2.37788 0.00563 0.00000 0.12486 0.12382 -2.25407 D36 2.55660 0.00749 0.00000 0.14914 0.14830 2.70490 D37 -0.62565 0.00979 0.00000 0.20029 0.20043 -0.42522 D38 -0.92919 0.00215 0.00000 0.12029 0.11951 -0.80968 D39 2.17175 0.00444 0.00000 0.17143 0.17164 2.34338 D40 0.46471 -0.00659 0.00000 -0.10642 -0.10692 0.35779 D41 -2.75711 -0.00025 0.00000 -0.00736 -0.00840 -2.76551 D42 -2.63511 -0.00897 0.00000 -0.16008 -0.16016 -2.79527 D43 0.42625 -0.00263 0.00000 -0.06102 -0.06164 0.36462 Item Value Threshold Converged? Maximum Force 0.034172 0.000450 NO RMS Force 0.009431 0.000300 NO Maximum Displacement 0.233522 0.001800 NO RMS Displacement 0.055758 0.001200 NO Predicted change in Energy=-2.121296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.626604 -2.257861 0.644860 2 6 0 0.453862 -2.218038 0.106376 3 6 0 0.782646 -0.910690 -0.210891 4 6 0 -0.605216 0.380323 0.708825 5 6 0 -1.712076 0.036918 -0.047112 6 6 0 -2.078026 -1.299041 -0.232548 7 1 0 1.629057 -0.432479 0.281468 8 1 0 0.713066 -2.651774 1.075053 9 1 0 0.281915 -2.917056 -0.711369 10 1 0 -0.112384 1.334684 0.506713 11 1 0 -2.309446 0.830203 -0.520150 12 1 0 -2.709347 -1.567477 -1.089852 13 1 0 -1.809558 -3.320382 0.502831 14 1 0 0.515892 -0.526587 -1.202085 15 1 0 -1.342470 -1.944466 1.656271 16 1 0 -0.411157 -0.064074 1.685274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.149393 0.000000 3 C 2.889924 1.384889 0.000000 4 C 2.829724 2.869856 2.106834 0.000000 5 C 2.398362 3.130443 2.673653 1.383657 0.000000 6 C 1.375849 2.714753 2.886993 2.423967 1.397531 7 H 3.750120 2.144752 1.089731 2.415627 3.389906 8 H 2.411283 1.092542 2.165610 3.326500 3.790730 9 H 2.432353 1.089449 2.127608 3.698197 3.625356 10 H 3.901067 3.619771 2.521456 1.092949 2.133057 11 H 3.370410 4.161753 3.561935 2.148761 1.099963 12 H 2.158283 3.443847 3.660322 3.384750 2.157763 13 H 1.087472 2.548610 3.610476 3.897190 3.403440 14 H 3.316444 2.139375 1.095974 2.393939 2.572030 15 H 1.096312 2.388269 3.011827 2.616456 2.638939 16 H 2.715230 2.807266 2.395280 1.090229 2.168813 6 7 8 9 10 6 C 0.000000 7 H 3.841563 0.000000 8 H 3.365992 2.528653 0.000000 9 H 2.901132 2.995604 1.856764 0.000000 10 H 3.368496 2.491228 4.110502 4.440326 0.000000 11 H 2.161007 4.212928 4.878977 4.560008 2.477101 12 H 1.097995 4.689401 4.192305 3.303371 4.209012 13 H 2.167643 4.495894 2.671724 2.451778 4.954802 14 H 2.874907 1.857128 3.121002 2.451507 2.603662 15 H 2.127264 3.606405 2.250184 3.031548 3.686112 16 H 2.825179 2.503770 2.886597 3.789955 1.853320 11 12 13 14 15 11 H 0.000000 12 H 2.496668 0.000000 13 H 4.303921 2.533561 0.000000 14 H 3.207561 3.390901 4.014940 0.000000 15 H 3.656588 3.090576 1.855193 3.692436 0.000000 16 H 3.044196 3.904257 3.735939 3.067602 2.098585 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 0.053533 1.485020 0.469169 2 6 0 -1.639763 0.284026 -0.087835 3 6 0 -1.174736 -0.983182 -0.397433 4 6 0 0.687170 -1.271798 0.545307 5 6 0 1.419886 -0.367810 -0.203319 6 6 0 0.975644 0.943109 -0.396282 7 1 0 -1.613059 -1.853082 0.091094 8 1 0 -2.109321 0.499251 0.874892 9 1 0 -1.879668 0.957805 -0.909642 10 1 0 0.817007 -2.338641 0.346496 11 1 0 2.365069 -0.690151 -0.664451 12 1 0 1.358003 1.518092 -1.249974 13 1 0 -0.389325 2.466994 0.320173 14 1 0 -0.726497 -1.153120 -1.383010 15 1 0 -0.018077 1.067845 1.480474 16 1 0 0.265463 -1.011188 1.516309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4331928 3.8650121 2.4886237 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 142.5799523826 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.007231 0.002393 0.014023 Ang= 1.83 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) = 0.125263376959 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015294908 -0.001072579 -0.005153114 2 6 -0.006258949 0.005962520 0.000572824 3 6 -0.003642006 0.000041743 0.003448246 4 6 0.005637672 -0.003559555 -0.006229538 5 6 -0.008901829 0.000469817 -0.000306550 6 6 -0.015324100 0.005936706 0.009036514 7 1 0.001347683 0.006793452 0.006058352 8 1 0.007032649 -0.002180575 0.001784556 9 1 -0.006595708 -0.006263322 -0.002961103 10 1 -0.000958300 0.007618629 0.004393888 11 1 0.006619600 -0.000406954 -0.011652100 12 1 -0.000878673 -0.000077887 -0.001333946 13 1 -0.003034029 -0.005401852 -0.001323154 14 1 0.005082206 -0.000319444 -0.005738650 15 1 0.000166034 -0.002720649 0.005455085 16 1 0.004412843 -0.004820052 0.003948692 ------------------------------------------------------------------- Cartesian Forces: Max 0.015324100 RMS 0.005710069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009509112 RMS 0.003092256 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 --- -0.07421 0.00024 0.00412 0.01132 0.01260 Eigenvalues --- 0.01634 0.02194 0.02813 0.03557 0.03845 Eigenvalues --- 0.04047 0.04569 0.04656 0.04679 0.05173 Eigenvalues --- 0.05379 0.05562 0.05830 0.06664 0.07239 Eigenvalues --- 0.07712 0.08981 0.09444 0.10315 0.10593 Eigenvalues --- 0.12049 0.16467 0.20810 0.31210 0.40616 Eigenvalues --- 0.41127 0.45788 0.46953 0.48028 0.49161 Eigenvalues --- 0.50104 0.51389 0.54336 0.55205 0.55698 Eigenvalues --- 0.61631 0.75953 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D38 D39 1 0.56359 0.53119 -0.24315 0.18938 0.18625 D15 D14 D22 D21 D17 1 -0.17351 -0.16063 -0.14385 0.14221 -0.13720 RFO step: Lambda0=7.222899643D-05 Lambda=-1.35434191D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05827884 RMS(Int)= 0.00422732 Iteration 2 RMS(Cart)= 0.00375752 RMS(Int)= 0.00068833 Iteration 3 RMS(Cart)= 0.00002093 RMS(Int)= 0.00068789 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06176 -0.00215 0.00000 -0.05306 -0.05346 4.00830 R2 2.59998 0.00831 0.00000 0.01750 0.01722 2.61719 R3 2.05502 0.00596 0.00000 0.02352 0.02352 2.07855 R4 2.07173 0.00430 0.00000 0.01463 0.01463 2.08636 R5 2.61706 0.00456 0.00000 -0.00190 -0.00147 2.61559 R6 2.06461 0.00412 0.00000 0.01747 0.01747 2.08208 R7 2.05876 0.00728 0.00000 0.02600 0.02600 2.08476 R8 3.98134 -0.00318 0.00000 -0.02412 -0.02332 3.95802 R9 2.05929 0.00677 0.00000 0.02428 0.02428 2.08358 R10 2.07109 0.00384 0.00000 0.01308 0.01308 2.08417 R11 2.61473 0.00951 0.00000 0.05279 0.05262 2.66735 R12 2.06538 0.00541 0.00000 0.01649 0.01649 2.08186 R13 2.06024 0.00629 0.00000 0.02217 0.02217 2.08241 R14 2.64095 0.00215 0.00000 -0.00077 -0.00134 2.63961 R15 2.07863 0.00112 0.00000 0.00066 0.00066 2.07929 R16 2.07491 0.00157 0.00000 0.00553 0.00553 2.08044 A1 1.71621 0.00119 0.00000 0.02361 0.02250 1.73871 A2 1.71957 0.00200 0.00000 0.04229 0.04443 1.76400 A3 1.54576 -0.00120 0.00000 0.00172 0.00077 1.54653 A4 2.14410 -0.00117 0.00000 -0.03748 -0.03881 2.10530 A5 2.06480 0.00145 0.00000 0.03055 0.03039 2.09519 A6 2.03018 -0.00093 0.00000 -0.01388 -0.01453 2.01565 A7 1.88040 0.00192 0.00000 0.03569 0.03465 1.91505 A8 1.57096 0.00041 0.00000 0.03885 0.03993 1.61088 A9 1.59419 -0.00207 0.00000 -0.04645 -0.04619 1.54800 A10 2.11948 -0.00104 0.00000 -0.03043 -0.03181 2.08767 A11 2.06146 0.00158 0.00000 0.03386 0.03454 2.09600 A12 2.03558 -0.00074 0.00000 -0.01628 -0.01589 2.01969 A13 1.89871 0.00073 0.00000 -0.01148 -0.01185 1.88686 A14 2.08881 0.00194 0.00000 0.01838 0.01770 2.10651 A15 2.07174 -0.00102 0.00000 0.00396 0.00416 2.07589 A16 1.61633 -0.00185 0.00000 -0.04015 -0.03974 1.57659 A17 1.59051 0.00090 0.00000 0.03990 0.04004 1.63055 A18 2.03071 -0.00092 0.00000 -0.01811 -0.01767 2.01304 A19 1.70761 0.00132 0.00000 0.00453 0.00340 1.71101 A20 1.72876 0.00152 0.00000 0.05095 0.05125 1.78001 A21 1.59475 -0.00127 0.00000 -0.02470 -0.02463 1.57012 A22 2.06735 0.00054 0.00000 0.00983 0.00901 2.07637 A23 2.13003 -0.00018 0.00000 -0.01238 -0.01225 2.11778 A24 2.02783 -0.00094 0.00000 -0.00855 -0.00833 2.01950 A25 2.11673 -0.00201 0.00000 -0.01365 -0.01561 2.10112 A26 2.08334 0.00180 0.00000 0.00449 0.00368 2.08702 A27 2.08306 0.00019 0.00000 0.00827 0.00749 2.09055 A28 2.08939 0.00220 0.00000 0.02018 0.01861 2.10799 A29 2.11321 -0.00083 0.00000 -0.01766 -0.01860 2.09461 A30 2.08044 -0.00144 0.00000 -0.00399 -0.00519 2.07525 D1 0.61409 0.00013 0.00000 0.02808 0.02789 0.64198 D2 2.76444 -0.00043 0.00000 0.01784 0.01849 2.78293 D3 -1.48303 -0.00118 0.00000 0.00202 0.00196 -1.48107 D4 2.79905 -0.00019 0.00000 0.00752 0.00767 2.80672 D5 -1.33379 -0.00075 0.00000 -0.00272 -0.00172 -1.33551 D6 0.70193 -0.00150 0.00000 -0.01854 -0.01825 0.68367 D7 -1.45246 -0.00122 0.00000 -0.00430 -0.00443 -1.45689 D8 0.69789 -0.00178 0.00000 -0.01454 -0.01382 0.68407 D9 2.73361 -0.00253 0.00000 -0.03036 -0.03035 2.70325 D10 -1.20205 0.00452 0.00000 0.08086 0.08200 -1.12005 D11 1.92089 0.00008 0.00000 -0.01226 -0.01137 1.90952 D12 -3.04923 0.00159 0.00000 0.02431 0.02561 -3.02361 D13 0.07372 -0.00284 0.00000 -0.06881 -0.06776 0.00596 D14 0.41890 0.00404 0.00000 0.10104 0.10152 0.52042 D15 -2.74134 -0.00039 0.00000 0.00792 0.00814 -2.73320 D16 0.39070 -0.00171 0.00000 -0.04952 -0.04996 0.34073 D17 2.21337 -0.00256 0.00000 -0.09848 -0.09924 2.11413 D18 -1.39168 -0.00281 0.00000 -0.09323 -0.09378 -1.48545 D19 -1.37711 -0.00308 0.00000 -0.10915 -0.10849 -1.48560 D20 0.44556 -0.00393 0.00000 -0.15811 -0.15776 0.28779 D21 3.12370 -0.00418 0.00000 -0.15286 -0.15230 2.97139 D22 2.16157 -0.00237 0.00000 -0.06943 -0.06928 2.09229 D23 -2.29895 -0.00322 0.00000 -0.11839 -0.11856 -2.41750 D24 0.37919 -0.00347 0.00000 -0.11314 -0.11310 0.26610 D25 -1.19642 0.00159 0.00000 0.02893 0.02886 -1.16756 D26 2.98208 0.00030 0.00000 0.00451 0.00418 2.98626 D27 0.94362 0.00133 0.00000 0.01246 0.01254 0.95616 D28 2.94664 0.00008 0.00000 0.02939 0.02899 2.97563 D29 0.84195 -0.00122 0.00000 0.00497 0.00431 0.84626 D30 -1.19650 -0.00018 0.00000 0.01292 0.01266 -1.18384 D31 0.91432 0.00103 0.00000 0.04690 0.04703 0.96135 D32 -1.19037 -0.00027 0.00000 0.02248 0.02235 -1.16802 D33 3.05436 0.00077 0.00000 0.03044 0.03071 3.08507 D34 0.87606 0.00158 0.00000 0.07596 0.07527 0.95132 D35 -2.25407 0.00371 0.00000 0.16583 0.16572 -2.08834 D36 2.70490 0.00430 0.00000 0.14121 0.14069 2.84560 D37 -0.42522 0.00643 0.00000 0.23109 0.23115 -0.19407 D38 -0.80968 0.00228 0.00000 0.10524 0.10495 -0.70473 D39 2.34338 0.00441 0.00000 0.19512 0.19541 2.53879 D40 0.35779 -0.00487 0.00000 -0.13069 -0.13024 0.22755 D41 -2.76551 -0.00052 0.00000 -0.03917 -0.03774 -2.80325 D42 -2.79527 -0.00699 0.00000 -0.22057 -0.22091 -3.01618 D43 0.36462 -0.00264 0.00000 -0.12905 -0.12841 0.23621 Item Value Threshold Converged? Maximum Force 0.009509 0.000450 NO RMS Force 0.003092 0.000300 NO Maximum Displacement 0.295797 0.001800 NO RMS Displacement 0.059352 0.001200 NO Predicted change in Energy=-9.536331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608563 -2.264364 0.664467 2 6 0 0.430478 -2.198188 0.083941 3 6 0 0.792653 -0.893257 -0.201982 4 6 0 -0.599295 0.382293 0.704852 5 6 0 -1.722828 0.035196 -0.075875 6 6 0 -2.122520 -1.298764 -0.184990 7 1 0 1.611422 -0.402612 0.349898 8 1 0 0.760246 -2.660318 1.028201 9 1 0 0.193924 -2.898645 -0.734883 10 1 0 -0.133185 1.369884 0.559632 11 1 0 -2.226221 0.807409 -0.676679 12 1 0 -2.772372 -1.592632 -1.023660 13 1 0 -1.838420 -3.328480 0.507465 14 1 0 0.598980 -0.494734 -1.211954 15 1 0 -1.298098 -1.991376 1.688199 16 1 0 -0.406047 -0.099209 1.677033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.121103 0.000000 3 C 2.897673 1.384113 0.000000 4 C 2.832851 2.846901 2.094492 0.000000 5 C 2.418500 3.106489 2.684320 1.411502 0.000000 6 C 1.384960 2.720127 2.943291 2.436798 1.396821 7 H 3.732744 2.165515 1.102581 2.372623 3.389717 8 H 2.429061 1.101789 2.153348 3.348192 3.827589 9 H 2.368428 1.103209 2.159640 3.669685 3.565902 10 H 3.923709 3.643506 2.561062 1.101673 2.170766 11 H 3.408220 4.082917 3.497314 2.176290 1.100310 12 H 2.157649 3.442634 3.724740 3.407396 2.156308 13 H 1.099921 2.569986 3.654610 3.917171 3.415840 14 H 3.394966 2.146973 1.102893 2.424703 2.638615 15 H 1.104055 2.367359 3.024879 2.662630 2.720174 16 H 2.675674 2.764675 2.366029 1.101963 2.196512 6 7 8 9 10 6 C 0.000000 7 H 3.877050 0.000000 8 H 3.411159 2.506358 0.000000 9 H 2.868435 3.068587 1.867079 0.000000 10 H 3.410806 2.495874 4.154552 4.472484 0.000000 11 H 2.165289 4.152772 4.883721 4.426661 2.495123 12 H 1.100924 4.745573 4.222497 3.253917 4.271841 13 H 2.163320 4.526250 2.733253 2.420456 4.998517 14 H 3.017893 1.863573 3.119945 2.484041 2.674206 15 H 2.160607 3.574986 2.262711 2.986736 3.732125 16 H 2.802203 2.433829 2.887993 3.743547 1.865817 11 12 13 14 15 11 H 0.000000 12 H 2.485735 0.000000 13 H 4.319510 2.495953 0.000000 14 H 3.156557 3.550613 4.114296 0.000000 15 H 3.779849 3.112340 1.863847 3.774881 0.000000 16 H 3.110458 3.888901 3.721259 3.084276 2.091931 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 0.196995 1.472539 0.470801 2 6 0 -1.570946 0.464188 -0.126432 3 6 0 -1.285062 -0.864491 -0.388447 4 6 0 0.522301 -1.340249 0.557062 5 6 0 1.372389 -0.524839 -0.220624 6 6 0 1.113304 0.841266 -0.353813 7 1 0 -1.794579 -1.669784 0.166151 8 1 0 -2.093223 0.735304 0.805052 9 1 0 -1.669997 1.182968 -0.957464 10 1 0 0.567103 -2.433443 0.428200 11 1 0 2.185740 -0.985918 -0.800754 12 1 0 1.568809 1.389954 -1.192556 13 1 0 -0.087384 2.520219 0.293817 14 1 0 -0.911701 -1.142961 -1.388162 15 1 0 0.029653 1.101699 1.497160 16 1 0 0.111692 -0.988526 1.517277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3824545 3.8704655 2.4759412 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 142.2371922706 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998359 0.002794 0.005209 0.056961 Ang= 6.57 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) = 0.116500877898 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 0.012529924 -0.001313671 -0.002331193 2 6 -0.009208518 -0.007734414 0.002555275 3 6 -0.003715325 0.013492676 0.001551008 4 6 -0.011006687 -0.010939195 -0.016700431 5 6 0.014119010 -0.000615402 0.013053588 6 6 -0.004057515 0.009673269 0.005714890 7 1 -0.002332205 -0.000630662 0.000441626 8 1 0.002359253 -0.000743896 -0.002566958 9 1 -0.000100845 0.001618503 0.001903277 10 1 -0.002795193 -0.001295563 0.002140276 11 1 0.004574736 -0.001738184 -0.004390404 12 1 -0.001373222 0.000559755 0.000906642 13 1 0.000210565 0.001644522 0.000266850 14 1 0.003791668 -0.001225097 0.000178504 15 1 -0.002380262 -0.001843481 -0.000919129 16 1 -0.000615385 0.001090840 -0.001803822 ------------------------------------------------------------------- Cartesian Forces: Max 0.016700431 RMS 0.005889388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021453034 RMS 0.003028429 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 --- -0.07428 0.00031 0.00381 0.00920 0.01151 Eigenvalues --- 0.01641 0.02080 0.02830 0.03541 0.03843 Eigenvalues --- 0.04042 0.04521 0.04647 0.04675 0.05207 Eigenvalues --- 0.05369 0.05579 0.05822 0.06648 0.07207 Eigenvalues --- 0.07722 0.08975 0.09394 0.10114 0.10463 Eigenvalues --- 0.11950 0.16228 0.20670 0.31972 0.40617 Eigenvalues --- 0.41130 0.45821 0.46956 0.48036 0.49152 Eigenvalues --- 0.50114 0.51483 0.54380 0.55191 0.55697 Eigenvalues --- 0.61589 0.75875 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D14 D15 1 0.57690 0.53010 -0.22065 -0.17980 -0.17733 D21 D38 D39 D22 R5 1 0.17226 0.16709 0.14537 -0.12907 -0.12041 RFO step: Lambda0=9.590813818D-04 Lambda=-7.99219781D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06653865 RMS(Int)= 0.00312938 Iteration 2 RMS(Cart)= 0.00336388 RMS(Int)= 0.00059669 Iteration 3 RMS(Cart)= 0.00001023 RMS(Int)= 0.00059658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00830 -0.00643 0.00000 0.02416 0.02446 4.03277 R2 2.61719 0.00137 0.00000 -0.00681 -0.00633 2.61086 R3 2.07855 -0.00167 0.00000 0.00623 0.00623 2.08478 R4 2.08636 -0.00198 0.00000 -0.00087 -0.00087 2.08549 R5 2.61559 0.00577 0.00000 -0.00345 -0.00360 2.61200 R6 2.08208 -0.00118 0.00000 0.00193 0.00193 2.08401 R7 2.08476 -0.00242 0.00000 0.00488 0.00488 2.08964 R8 3.95802 -0.00717 0.00000 0.08651 0.08620 4.04422 R9 2.08358 -0.00179 0.00000 0.00429 0.00429 2.08787 R10 2.08417 -0.00127 0.00000 -0.00240 -0.00240 2.08176 R11 2.66735 -0.02145 0.00000 -0.12928 -0.12970 2.53765 R12 2.08186 -0.00263 0.00000 0.00351 0.00351 2.08537 R13 2.08241 -0.00218 0.00000 0.00717 0.00717 2.08958 R14 2.63961 -0.00690 0.00000 -0.00100 -0.00093 2.63868 R15 2.07929 -0.00092 0.00000 0.00607 0.00607 2.08536 R16 2.08044 -0.00003 0.00000 0.00235 0.00235 2.08280 A1 1.73871 0.00020 0.00000 0.01241 0.01146 1.75017 A2 1.76400 0.00031 0.00000 0.00434 0.00470 1.76870 A3 1.54653 0.00069 0.00000 -0.00481 -0.00459 1.54195 A4 2.10530 0.00052 0.00000 -0.01354 -0.01325 2.09205 A5 2.09519 -0.00049 0.00000 0.02346 0.02328 2.11847 A6 2.01565 -0.00052 0.00000 -0.01414 -0.01417 2.00148 A7 1.91505 -0.00267 0.00000 0.00778 0.00636 1.92141 A8 1.61088 0.00044 0.00000 0.00369 0.00450 1.61539 A9 1.54800 0.00278 0.00000 -0.00668 -0.00638 1.54162 A10 2.08767 0.00116 0.00000 0.00197 0.00223 2.08990 A11 2.09600 -0.00096 0.00000 0.00265 0.00256 2.09856 A12 2.01969 -0.00040 0.00000 -0.00739 -0.00745 2.01224 A13 1.88686 -0.00023 0.00000 -0.00240 -0.00396 1.88290 A14 2.10651 -0.00040 0.00000 0.00467 0.00502 2.11152 A15 2.07589 0.00022 0.00000 0.01321 0.01265 2.08854 A16 1.57659 0.00124 0.00000 -0.03157 -0.03121 1.54538 A17 1.63055 -0.00018 0.00000 -0.00172 -0.00071 1.62984 A18 2.01304 -0.00019 0.00000 -0.00286 -0.00321 2.00984 A19 1.71101 0.00247 0.00000 0.00300 0.00170 1.71271 A20 1.78001 -0.00100 0.00000 -0.00757 -0.00706 1.77295 A21 1.57012 0.00086 0.00000 -0.01902 -0.01874 1.55137 A22 2.07637 -0.00038 0.00000 0.03293 0.03369 2.11006 A23 2.11778 -0.00046 0.00000 0.00441 0.00374 2.12152 A24 2.01950 -0.00012 0.00000 -0.02932 -0.02964 1.98986 A25 2.10112 0.00212 0.00000 0.01820 0.01537 2.11649 A26 2.08702 -0.00117 0.00000 0.00992 0.01058 2.09761 A27 2.09055 -0.00099 0.00000 -0.03327 -0.03253 2.05801 A28 2.10799 0.00032 0.00000 0.01289 0.01096 2.11895 A29 2.09461 -0.00001 0.00000 -0.00839 -0.00824 2.08637 A30 2.07525 -0.00046 0.00000 -0.01028 -0.01006 2.06519 D1 0.64198 -0.00146 0.00000 0.04539 0.04496 0.68693 D2 2.78293 -0.00073 0.00000 0.05138 0.05129 2.83422 D3 -1.48107 -0.00104 0.00000 0.04374 0.04357 -1.43749 D4 2.80672 -0.00074 0.00000 0.03667 0.03640 2.84311 D5 -1.33551 -0.00001 0.00000 0.04266 0.04273 -1.29279 D6 0.68367 -0.00032 0.00000 0.03502 0.03501 0.71869 D7 -1.45689 -0.00110 0.00000 0.02154 0.02127 -1.43562 D8 0.68407 -0.00037 0.00000 0.02753 0.02760 0.71167 D9 2.70325 -0.00068 0.00000 0.01988 0.01989 2.72314 D10 -1.12005 0.00144 0.00000 0.07065 0.07059 -1.04946 D11 1.90952 -0.00010 0.00000 0.00950 0.00928 1.91880 D12 -3.02361 0.00072 0.00000 0.06204 0.06224 -2.96137 D13 0.00596 -0.00082 0.00000 0.00089 0.00093 0.00688 D14 0.52042 0.00226 0.00000 0.07728 0.07725 0.59766 D15 -2.73320 0.00072 0.00000 0.01613 0.01593 -2.71726 D16 0.34073 -0.00315 0.00000 -0.09993 -0.09934 0.24139 D17 2.11413 -0.00194 0.00000 -0.13885 -0.13864 1.97549 D18 -1.48545 -0.00288 0.00000 -0.10260 -0.10193 -1.58738 D19 -1.48560 -0.00249 0.00000 -0.11091 -0.11059 -1.59619 D20 0.28779 -0.00128 0.00000 -0.14983 -0.14989 0.13791 D21 2.97139 -0.00222 0.00000 -0.11358 -0.11318 2.85822 D22 2.09229 -0.00188 0.00000 -0.10192 -0.10193 1.99036 D23 -2.41750 -0.00067 0.00000 -0.14084 -0.14122 -2.55873 D24 0.26610 -0.00161 0.00000 -0.10459 -0.10451 0.16158 D25 -1.16756 0.00017 0.00000 0.05393 0.05518 -1.11238 D26 2.98626 0.00004 0.00000 0.02010 0.02084 3.00709 D27 0.95616 0.00006 0.00000 0.05552 0.05608 1.01224 D28 2.97563 0.00016 0.00000 0.06181 0.06240 3.03803 D29 0.84626 0.00004 0.00000 0.02798 0.02806 0.87432 D30 -1.18384 0.00006 0.00000 0.06339 0.06330 -1.12054 D31 0.96135 0.00027 0.00000 0.06691 0.06753 1.02888 D32 -1.16802 0.00014 0.00000 0.03308 0.03319 -1.13483 D33 3.08507 0.00016 0.00000 0.06849 0.06844 -3.12968 D34 0.95132 0.00239 0.00000 0.08619 0.08546 1.03678 D35 -2.08834 0.00286 0.00000 0.14641 0.14623 -1.94212 D36 2.84560 0.00263 0.00000 0.09009 0.08967 2.93527 D37 -0.19407 0.00310 0.00000 0.15030 0.15044 -0.04363 D38 -0.70473 -0.00008 0.00000 0.10604 0.10595 -0.59877 D39 2.53879 0.00039 0.00000 0.16625 0.16672 2.70551 D40 0.22755 -0.00292 0.00000 -0.14887 -0.14958 0.07796 D41 -2.80325 -0.00143 0.00000 -0.08849 -0.08908 -2.89233 D42 -3.01618 -0.00341 0.00000 -0.20668 -0.20657 3.06043 D43 0.23621 -0.00191 0.00000 -0.14630 -0.14607 0.09014 Item Value Threshold Converged? Maximum Force 0.021453 0.000450 NO RMS Force 0.003028 0.000300 NO Maximum Displacement 0.255836 0.001800 NO RMS Displacement 0.066717 0.001200 NO Predicted change in Energy=-5.085087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599363 -2.257974 0.696095 2 6 0 0.431508 -2.199171 0.043202 3 6 0 0.817333 -0.892690 -0.190792 4 6 0 -0.653812 0.393328 0.682107 5 6 0 -1.697749 0.034081 -0.082376 6 6 0 -2.148545 -1.286969 -0.119009 7 1 0 1.579711 -0.402915 0.441348 8 1 0 0.788630 -2.721704 0.946313 9 1 0 0.145512 -2.854892 -0.800012 10 1 0 -0.180079 1.383152 0.565452 11 1 0 -2.121776 0.745086 -0.812061 12 1 0 -2.839334 -1.581649 -0.925701 13 1 0 -1.849599 -3.319691 0.531082 14 1 0 0.694040 -0.459523 -1.196145 15 1 0 -1.245485 -2.020856 1.714164 16 1 0 -0.460839 -0.085409 1.659996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134049 0.000000 3 C 2.913931 1.382210 0.000000 4 C 2.814900 2.882216 2.140109 0.000000 5 C 2.422646 3.088191 2.682592 1.342869 0.000000 6 C 1.381610 2.741368 2.992832 2.387344 1.396328 7 H 3.689533 2.168738 1.104853 2.383400 3.347686 8 H 2.445438 1.102809 2.153862 3.442945 3.851576 9 H 2.374709 1.105791 2.161649 3.658760 3.501254 10 H 3.910145 3.671487 2.597343 1.103532 2.131431 11 H 3.400855 3.989910 3.421498 2.123956 1.103525 12 H 2.150620 3.466773 3.792884 3.355903 2.150580 13 H 1.103219 2.587864 3.677494 3.903745 3.412796 14 H 3.474866 2.152040 1.101621 2.464120 2.684172 15 H 1.103594 2.374071 3.026026 2.691376 2.766743 16 H 2.635409 2.806830 2.389737 1.105756 2.140114 6 7 8 9 10 6 C 0.000000 7 H 3.872396 0.000000 8 H 3.438077 2.501516 0.000000 9 H 2.860917 3.100014 1.865742 0.000000 10 H 3.387166 2.510438 4.234772 4.464472 0.000000 11 H 2.147158 4.073076 4.856024 4.254477 2.464722 12 H 1.102169 4.773489 4.238665 3.247499 4.252672 13 H 2.154982 4.502866 2.736833 2.443015 4.990512 14 H 3.150425 1.862525 3.117136 2.489095 2.694950 15 H 2.171321 3.495644 2.284382 2.991918 3.747252 16 H 2.730743 2.397865 3.003426 3.753577 1.852977 11 12 13 14 15 11 H 0.000000 12 H 2.437519 0.000000 13 H 4.289584 2.474386 0.000000 14 H 3.086652 3.717127 4.199282 0.000000 15 H 3.847095 3.114827 1.857851 3.830067 0.000000 16 H 3.091844 3.818613 3.696442 3.103425 2.089153 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 0.205144 1.473486 0.464176 2 6 0 -1.574939 0.471620 -0.153671 3 6 0 -1.321737 -0.874289 -0.340548 4 6 0 0.574399 -1.315827 0.548147 5 6 0 1.339052 -0.546922 -0.243932 6 6 0 1.136964 0.832082 -0.329019 7 1 0 -1.776313 -1.635428 0.318791 8 1 0 -2.131116 0.804994 0.738358 9 1 0 -1.619989 1.155531 -1.021433 10 1 0 0.604831 -2.416173 0.470082 11 1 0 2.040826 -1.011256 -0.957846 12 1 0 1.616899 1.380959 -1.155562 13 1 0 -0.056994 2.525886 0.262115 14 1 0 -1.014410 -1.238486 -1.333765 15 1 0 -0.001299 1.136939 1.494728 16 1 0 0.184269 -0.943870 1.513622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4081526 3.8459867 2.4630358 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 142.3059703501 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.007133 -0.006295 0.002241 Ang= 1.12 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) = 0.114369520792 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.007850531 0.000777338 -0.000436123 2 6 0.008104073 0.003509231 -0.005207315 3 6 0.004849606 -0.008484267 -0.000188064 4 6 0.031156046 0.019432582 0.029881352 5 6 -0.029979351 -0.002818406 -0.024483823 6 6 -0.003839277 -0.015610031 0.003401294 7 1 -0.004309903 -0.001329129 -0.000520648 8 1 -0.001230462 0.000678548 -0.001922338 9 1 -0.000757932 0.003062538 0.003547408 10 1 -0.000822095 -0.001583575 0.000495375 11 1 0.000702429 -0.000434140 -0.002091895 12 1 -0.000209350 0.000078614 0.000297379 13 1 0.001079043 0.002781852 0.000512587 14 1 0.000429579 -0.000031848 0.001769247 15 1 0.000409419 -0.000317793 -0.002615657 16 1 0.002268704 0.000288487 -0.002438780 ------------------------------------------------------------------- Cartesian Forces: Max 0.031156046 RMS 0.009540100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042340950 RMS 0.005097396 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 --- -0.07873 -0.00496 0.00162 0.00743 0.01151 Eigenvalues --- 0.01620 0.02112 0.02824 0.03532 0.03841 Eigenvalues --- 0.04039 0.04536 0.04665 0.04695 0.05202 Eigenvalues --- 0.05359 0.05579 0.05816 0.06637 0.07197 Eigenvalues --- 0.07709 0.08953 0.09316 0.09970 0.10403 Eigenvalues --- 0.11858 0.15758 0.20366 0.35499 0.40643 Eigenvalues --- 0.41189 0.45882 0.46947 0.48035 0.49155 Eigenvalues --- 0.50120 0.51467 0.54379 0.55262 0.55695 Eigenvalues --- 0.61811 0.75786 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D38 D39 1 0.57304 0.52635 -0.24526 0.18448 0.17757 D15 D14 D21 D22 D17 1 -0.16793 -0.15930 0.14374 -0.14221 -0.13864 RFO step: Lambda0=5.832056924D-04 Lambda=-1.26147391D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.09626298 RMS(Int)= 0.00506918 Iteration 2 RMS(Cart)= 0.00569408 RMS(Int)= 0.00110996 Iteration 3 RMS(Cart)= 0.00001750 RMS(Int)= 0.00110975 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03277 0.00664 0.00000 -0.04431 -0.04463 3.98814 R2 2.61086 -0.00407 0.00000 -0.00094 -0.00187 2.60899 R3 2.08478 -0.00300 0.00000 -0.00453 -0.00453 2.08025 R4 2.08549 -0.00235 0.00000 -0.00759 -0.00759 2.07790 R5 2.61200 -0.00528 0.00000 0.00852 0.00857 2.62057 R6 2.08401 -0.00229 0.00000 -0.00545 -0.00545 2.07855 R7 2.08964 -0.00433 0.00000 -0.00957 -0.00957 2.08007 R8 4.04422 0.00429 0.00000 -0.16402 -0.16379 3.88043 R9 2.08787 -0.00386 0.00000 -0.00443 -0.00443 2.08344 R10 2.08176 -0.00168 0.00000 -0.00313 -0.00313 2.07863 R11 2.53765 0.04234 0.00000 0.20854 0.20951 2.74717 R12 2.08537 -0.00183 0.00000 -0.01057 -0.01057 2.07480 R13 2.08958 -0.00189 0.00000 -0.00847 -0.00847 2.08111 R14 2.63868 0.01047 0.00000 -0.00287 -0.00285 2.63583 R15 2.08536 0.00083 0.00000 -0.00781 -0.00781 2.07755 R16 2.08280 -0.00011 0.00000 0.00133 0.00133 2.08413 A1 1.75017 0.00192 0.00000 0.01450 0.01244 1.76261 A2 1.76870 0.00044 0.00000 0.01463 0.01621 1.78491 A3 1.54195 -0.00273 0.00000 -0.00306 -0.00313 1.53882 A4 2.09205 -0.00222 0.00000 -0.01424 -0.01335 2.07870 A5 2.11847 0.00220 0.00000 0.01360 0.01276 2.13123 A6 2.00148 0.00022 0.00000 -0.00945 -0.00958 1.99190 A7 1.92141 0.00395 0.00000 0.01287 0.00956 1.93098 A8 1.61539 0.00004 0.00000 0.00339 0.00369 1.61908 A9 1.54162 -0.00435 0.00000 0.00174 0.00414 1.54576 A10 2.08990 -0.00195 0.00000 0.00006 0.00104 2.09094 A11 2.09856 0.00191 0.00000 -0.00317 -0.00380 2.09476 A12 2.01224 0.00011 0.00000 -0.00516 -0.00538 2.00686 A13 1.88290 0.00204 0.00000 0.03712 0.03439 1.91728 A14 2.11152 0.00108 0.00000 -0.01890 -0.01889 2.09263 A15 2.08854 -0.00103 0.00000 -0.00214 -0.00286 2.08568 A16 1.54538 -0.00370 0.00000 -0.02820 -0.02569 1.51969 A17 1.62984 0.00097 0.00000 0.03121 0.03094 1.66078 A18 2.00984 0.00019 0.00000 0.00440 0.00429 2.01413 A19 1.71271 -0.00454 0.00000 -0.00279 -0.00521 1.70750 A20 1.77295 0.00238 0.00000 0.03637 0.03792 1.81087 A21 1.55137 -0.00033 0.00000 0.04015 0.04074 1.59211 A22 2.11006 0.00200 0.00000 -0.01687 -0.01733 2.09272 A23 2.12152 -0.00039 0.00000 -0.02336 -0.02360 2.09792 A24 1.98986 -0.00066 0.00000 0.01366 0.01157 2.00144 A25 2.11649 -0.00371 0.00000 -0.01905 -0.02137 2.09512 A26 2.09761 0.00235 0.00000 -0.01967 -0.02006 2.07755 A27 2.05801 0.00119 0.00000 0.02707 0.02635 2.08437 A28 2.11895 0.00076 0.00000 -0.00142 -0.00475 2.11420 A29 2.08637 -0.00042 0.00000 -0.00106 0.00065 2.08701 A30 2.06519 -0.00052 0.00000 0.00026 0.00168 2.06687 D1 0.68693 0.00333 0.00000 0.12785 0.12642 0.81335 D2 2.83422 0.00235 0.00000 0.13325 0.13218 2.96640 D3 -1.43749 0.00230 0.00000 0.12810 0.12692 -1.31058 D4 2.84311 0.00178 0.00000 0.12286 0.12249 2.96560 D5 -1.29279 0.00080 0.00000 0.12825 0.12825 -1.16454 D6 0.71869 0.00075 0.00000 0.12310 0.12299 0.84167 D7 -1.43562 0.00147 0.00000 0.11346 0.11302 -1.32260 D8 0.71167 0.00049 0.00000 0.11886 0.11877 0.83045 D9 2.72314 0.00044 0.00000 0.11371 0.11352 2.83666 D10 -1.04946 0.00247 0.00000 0.08090 0.08242 -0.96704 D11 1.91880 0.00116 0.00000 0.06588 0.06695 1.98575 D12 -2.96137 0.00153 0.00000 0.05893 0.05975 -2.90162 D13 0.00688 0.00022 0.00000 0.04391 0.04428 0.05117 D14 0.59766 0.00092 0.00000 0.08944 0.08961 0.68727 D15 -2.71726 -0.00040 0.00000 0.07442 0.07414 -2.64312 D16 0.24139 0.00394 0.00000 -0.11695 -0.11901 0.12238 D17 1.97549 0.00117 0.00000 -0.13546 -0.13684 1.83865 D18 -1.58738 0.00186 0.00000 -0.17991 -0.18050 -1.76789 D19 -1.59619 0.00220 0.00000 -0.13021 -0.13096 -1.72715 D20 0.13791 -0.00057 0.00000 -0.14871 -0.14879 -0.01088 D21 2.85822 0.00012 0.00000 -0.19316 -0.19245 2.66577 D22 1.99036 0.00200 0.00000 -0.10782 -0.10937 1.88099 D23 -2.55873 -0.00078 0.00000 -0.12632 -0.12719 -2.68592 D24 0.16158 -0.00008 0.00000 -0.17077 -0.17085 -0.00927 D25 -1.11238 0.00194 0.00000 0.10609 0.10535 -1.00703 D26 3.00709 0.00062 0.00000 0.11376 0.11377 3.12087 D27 1.01224 0.00120 0.00000 0.08852 0.08769 1.09993 D28 3.03803 0.00179 0.00000 0.13010 0.12959 -3.11556 D29 0.87432 0.00047 0.00000 0.13777 0.13801 1.01233 D30 -1.12054 0.00105 0.00000 0.11253 0.11193 -1.00861 D31 1.02888 0.00179 0.00000 0.12720 0.12717 1.15605 D32 -1.13483 0.00048 0.00000 0.13487 0.13559 -0.99924 D33 -3.12968 0.00105 0.00000 0.10963 0.10950 -3.02018 D34 1.03678 -0.00173 0.00000 0.06746 0.06676 1.10354 D35 -1.94212 -0.00063 0.00000 0.14987 0.14908 -1.79304 D36 2.93527 -0.00121 0.00000 0.10389 0.10304 3.03831 D37 -0.04363 -0.00010 0.00000 0.18629 0.18536 0.14173 D38 -0.59877 0.00157 0.00000 0.02580 0.02636 -0.57241 D39 2.70551 0.00267 0.00000 0.10820 0.10868 2.81419 D40 0.07796 -0.00068 0.00000 -0.13470 -0.13333 -0.05536 D41 -2.89233 0.00061 0.00000 -0.11973 -0.11794 -3.01028 D42 3.06043 -0.00164 0.00000 -0.21941 -0.22017 2.84026 D43 0.09014 -0.00035 0.00000 -0.20444 -0.20479 -0.11465 Item Value Threshold Converged? Maximum Force 0.042341 0.000450 NO RMS Force 0.005097 0.000300 NO Maximum Displacement 0.326911 0.001800 NO RMS Displacement 0.096905 0.001200 NO Predicted change in Energy=-1.085675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583339 -2.259519 0.720125 2 6 0 0.395363 -2.172761 -0.008669 3 6 0 0.814212 -0.856371 -0.130089 4 6 0 -0.595967 0.401106 0.674112 5 6 0 -1.720512 -0.008855 -0.150923 6 6 0 -2.199533 -1.316838 -0.078477 7 1 0 1.524167 -0.435876 0.601128 8 1 0 0.781375 -2.795819 0.811466 9 1 0 0.062701 -2.729112 -0.898281 10 1 0 -0.158491 1.399941 0.545997 11 1 0 -2.033198 0.635437 -0.985055 12 1 0 -2.967872 -1.635358 -0.802723 13 1 0 -1.835743 -3.322539 0.585637 14 1 0 0.819061 -0.378691 -1.120908 15 1 0 -1.189496 -2.013680 1.716879 16 1 0 -0.452573 -0.038863 1.673446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110434 0.000000 3 C 2.905158 1.386744 0.000000 4 C 2.838300 2.841428 2.053434 0.000000 5 C 2.417237 3.029794 2.672741 1.453738 0.000000 6 C 1.380619 2.733306 3.049156 2.467619 1.394822 7 H 3.605056 2.159356 1.102511 2.280534 3.357957 8 H 2.426486 1.099923 2.156169 3.483715 3.866886 9 H 2.355675 1.100726 2.159177 3.564341 3.337393 10 H 3.930924 3.657678 2.548370 1.097939 2.215923 11 H 3.389806 3.838908 3.326290 2.207573 1.099391 12 H 2.150715 3.497238 3.919620 3.457479 2.150875 13 H 1.100820 2.579346 3.690055 3.925609 3.396513 14 H 3.563488 2.152970 1.099965 2.415053 2.743553 15 H 1.099575 2.348319 2.960659 2.696448 2.791055 16 H 2.668102 2.846406 2.350703 1.101274 2.221912 6 7 8 9 10 6 C 0.000000 7 H 3.886373 0.000000 8 H 3.444589 2.483005 0.000000 9 H 2.790035 3.105324 1.855849 0.000000 10 H 3.454954 2.490905 4.307926 4.379948 0.000000 11 H 2.158919 4.039621 4.787780 3.964910 2.538329 12 H 1.102875 4.856745 4.243717 3.223322 4.350254 13 H 2.143881 4.429679 2.679130 2.481583 5.011643 14 H 3.328466 1.861680 3.094834 2.479137 2.626350 15 H 2.174642 3.331416 2.305612 2.986452 3.753231 16 H 2.784659 2.283635 3.141090 3.757223 1.851427 11 12 13 14 15 11 H 0.000000 12 H 2.462391 0.000000 13 H 4.262820 2.460862 0.000000 14 H 3.030230 4.002664 4.315845 0.000000 15 H 3.876868 3.107112 1.846741 3.841942 0.000000 16 H 3.165547 3.873879 3.725455 3.088843 2.108280 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 0.811818 1.233286 0.493101 2 6 0 -1.166024 1.093517 -0.229767 3 6 0 -1.567963 -0.231803 -0.300688 4 6 0 -0.141249 -1.439628 0.549159 5 6 0 0.977449 -1.046880 -0.292040 6 6 0 1.439634 0.268954 -0.269802 7 1 0 -2.272024 -0.633315 0.446718 8 1 0 -1.559551 1.742256 0.566540 9 1 0 -0.841065 1.619918 -1.140208 10 1 0 -0.565905 -2.448143 0.459514 11 1 0 1.297921 -1.718307 -1.101450 12 1 0 2.203392 0.569588 -1.006434 13 1 0 1.050440 2.293586 0.318092 14 1 0 -1.567234 -0.746779 -1.272656 15 1 0 0.421748 1.020430 1.498886 16 1 0 -0.289718 -0.963913 1.531226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3611899 3.8736110 2.4667534 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 142.1264809990 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973892 -0.000895 0.008922 0.226833 Ang= -26.24 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) = 0.116208026169 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 0.018285040 -0.010759361 0.006029406 2 6 -0.018193503 -0.013100897 0.003177212 3 6 -0.008229187 0.022949968 0.008637744 4 6 -0.033138979 -0.028760979 -0.038354453 5 6 0.038505797 0.003210603 0.031283972 6 6 0.002609296 0.025472322 -0.010357541 7 1 0.005314319 -0.003312235 -0.002667250 8 1 0.000198500 0.000120312 0.000121647 9 1 0.003494265 0.000032206 -0.001301426 10 1 -0.001663497 -0.001640672 -0.002773355 11 1 -0.002030417 0.001963011 0.004603417 12 1 0.000604455 0.000066867 -0.000038068 13 1 0.000135525 0.000221938 0.000521468 14 1 0.000796885 -0.000032027 -0.000278947 15 1 -0.001740116 0.001464167 0.001492419 16 1 -0.004948383 0.002104778 -0.000096246 ------------------------------------------------------------------- Cartesian Forces: Max 0.038505797 RMS 0.013259948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055528598 RMS 0.007050830 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 --- -0.08515 -0.00318 0.00213 0.01049 0.01151 Eigenvalues --- 0.01633 0.02138 0.02834 0.03529 0.03859 Eigenvalues --- 0.04038 0.04516 0.04659 0.04709 0.05197 Eigenvalues --- 0.05355 0.05581 0.05830 0.06627 0.07184 Eigenvalues --- 0.07694 0.08967 0.09296 0.09895 0.10207 Eigenvalues --- 0.11741 0.15524 0.20200 0.38900 0.40758 Eigenvalues --- 0.41455 0.46350 0.46945 0.48040 0.49251 Eigenvalues --- 0.50143 0.51471 0.54390 0.55446 0.55693 Eigenvalues --- 0.62067 0.75386 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D21 D15 1 -0.56143 -0.54535 0.19804 -0.18933 0.17791 D14 D38 D39 R5 A21 1 0.17096 -0.16861 -0.14364 0.12317 0.10883 RFO step: Lambda0=3.318944344D-03 Lambda=-1.05814602D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.08027835 RMS(Int)= 0.00370781 Iteration 2 RMS(Cart)= 0.00437170 RMS(Int)= 0.00140556 Iteration 3 RMS(Cart)= 0.00000816 RMS(Int)= 0.00140554 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00140554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98814 -0.01354 0.00000 0.10143 0.10115 4.08929 R2 2.60899 0.01271 0.00000 0.00571 0.00753 2.61652 R3 2.08025 -0.00031 0.00000 -0.00242 -0.00242 2.07782 R4 2.07790 0.00106 0.00000 -0.00004 -0.00004 2.07785 R5 2.62057 0.00976 0.00000 -0.01615 -0.01697 2.60360 R6 2.07855 0.00009 0.00000 -0.00162 -0.00162 2.07693 R7 2.08007 -0.00002 0.00000 -0.00059 -0.00059 2.07948 R8 3.88043 -0.01065 0.00000 0.16654 0.16617 4.04660 R9 2.08344 0.00039 0.00000 -0.00162 -0.00162 2.08182 R10 2.07863 0.00024 0.00000 -0.00168 -0.00168 2.07695 R11 2.74717 -0.05553 0.00000 -0.17686 -0.17779 2.56937 R12 2.07480 -0.00183 0.00000 0.00258 0.00258 2.07738 R13 2.08111 -0.00157 0.00000 0.00027 0.00027 2.08137 R14 2.63583 -0.01467 0.00000 0.00901 0.00992 2.64575 R15 2.07755 -0.00176 0.00000 0.00498 0.00498 2.08253 R16 2.08413 -0.00042 0.00000 -0.00127 -0.00127 2.08286 A1 1.76261 -0.00354 0.00000 -0.05164 -0.05377 1.70884 A2 1.78491 -0.00054 0.00000 -0.02589 -0.02382 1.76109 A3 1.53882 0.00443 0.00000 0.00047 0.00062 1.53944 A4 2.07870 0.00325 0.00000 0.02277 0.02068 2.09938 A5 2.13123 -0.00331 0.00000 0.00373 0.00335 2.13458 A6 1.99190 -0.00016 0.00000 0.00677 0.00600 1.99790 A7 1.93098 -0.00497 0.00000 -0.01214 -0.01754 1.91344 A8 1.61908 -0.00072 0.00000 -0.04158 -0.03778 1.58130 A9 1.54576 0.00666 0.00000 0.00357 0.00462 1.55038 A10 2.09094 0.00238 0.00000 0.01782 0.01688 2.10782 A11 2.09476 -0.00267 0.00000 0.00128 0.00187 2.09663 A12 2.00686 0.00001 0.00000 0.00316 0.00257 2.00943 A13 1.91728 -0.00302 0.00000 -0.00403 -0.00973 1.90756 A14 2.09263 -0.00273 0.00000 0.00460 0.00556 2.09819 A15 2.08568 0.00180 0.00000 0.01467 0.01354 2.09923 A16 1.51969 0.00772 0.00000 0.03451 0.03552 1.55522 A17 1.66078 -0.00182 0.00000 -0.05853 -0.05476 1.60602 A18 2.01413 -0.00026 0.00000 -0.00715 -0.00694 2.00719 A19 1.70750 0.00795 0.00000 0.02511 0.02271 1.73020 A20 1.81087 -0.00360 0.00000 -0.04129 -0.03984 1.77103 A21 1.59211 0.00060 0.00000 -0.02611 -0.02607 1.56604 A22 2.09272 -0.00377 0.00000 -0.00574 -0.00443 2.08829 A23 2.09792 -0.00045 0.00000 0.01970 0.01887 2.11680 A24 2.00144 0.00196 0.00000 0.00492 0.00373 2.00517 A25 2.09512 0.00357 0.00000 0.01140 0.00903 2.10416 A26 2.07755 -0.00288 0.00000 0.01288 0.01360 2.09115 A27 2.08437 -0.00017 0.00000 -0.01426 -0.01375 2.07061 A28 2.11420 -0.00052 0.00000 0.00535 0.00597 2.12017 A29 2.08701 0.00037 0.00000 0.00009 -0.00019 2.08682 A30 2.06687 0.00042 0.00000 -0.00455 -0.00502 2.06185 D1 0.81335 -0.00353 0.00000 0.14224 0.14257 0.95592 D2 2.96640 -0.00275 0.00000 0.13827 0.13901 3.10541 D3 -1.31058 -0.00246 0.00000 0.14179 0.14211 -1.16846 D4 2.96560 -0.00156 0.00000 0.13732 0.13783 3.10344 D5 -1.16454 -0.00079 0.00000 0.13334 0.13428 -1.03026 D6 0.84167 -0.00049 0.00000 0.13687 0.13738 0.97905 D7 -1.32260 -0.00077 0.00000 0.14273 0.14271 -1.17989 D8 0.83045 0.00001 0.00000 0.13876 0.13915 0.96960 D9 2.83666 0.00030 0.00000 0.14228 0.14225 2.97891 D10 -0.96704 -0.00343 0.00000 -0.05871 -0.05722 -1.02426 D11 1.98575 -0.00166 0.00000 -0.05369 -0.05301 1.93274 D12 -2.90162 -0.00176 0.00000 -0.00213 -0.00052 -2.90214 D13 0.05117 0.00001 0.00000 0.00289 0.00369 0.05486 D14 0.68727 -0.00120 0.00000 -0.09058 -0.09033 0.59694 D15 -2.64312 0.00057 0.00000 -0.08556 -0.08612 -2.72925 D16 0.12238 -0.00705 0.00000 -0.18812 -0.18570 -0.06332 D17 1.83865 -0.00063 0.00000 -0.14589 -0.14530 1.69335 D18 -1.76789 -0.00358 0.00000 -0.11855 -0.11643 -1.88432 D19 -1.72715 -0.00396 0.00000 -0.13628 -0.13428 -1.86143 D20 -0.01088 0.00246 0.00000 -0.09406 -0.09388 -0.10476 D21 2.66577 -0.00048 0.00000 -0.06672 -0.06501 2.60076 D22 1.88099 -0.00328 0.00000 -0.19100 -0.19055 1.69044 D23 -2.68592 0.00313 0.00000 -0.14878 -0.15015 -2.83607 D24 -0.00927 0.00019 0.00000 -0.12144 -0.12129 -0.13056 D25 -1.00703 -0.00189 0.00000 0.12353 0.12490 -0.88213 D26 3.12087 0.00030 0.00000 0.13357 0.13432 -3.02800 D27 1.09993 -0.00140 0.00000 0.14169 0.14168 1.24160 D28 -3.11556 -0.00150 0.00000 0.10577 0.10658 -3.00899 D29 1.01233 0.00069 0.00000 0.11581 0.11599 1.12832 D30 -1.00861 -0.00100 0.00000 0.12392 0.12335 -0.88526 D31 1.15605 -0.00185 0.00000 0.10952 0.11122 1.26727 D32 -0.99924 0.00035 0.00000 0.11956 0.12064 -0.87860 D33 -3.02018 -0.00135 0.00000 0.12768 0.12799 -2.89219 D34 1.10354 0.00233 0.00000 0.00288 0.00160 1.10514 D35 -1.79304 0.00001 0.00000 -0.04125 -0.04217 -1.83521 D36 3.03831 0.00190 0.00000 -0.03243 -0.03314 3.00517 D37 0.14173 -0.00042 0.00000 -0.07655 -0.07690 0.06482 D38 -0.57241 -0.00305 0.00000 0.01455 0.01457 -0.55785 D39 2.81419 -0.00537 0.00000 -0.02958 -0.02920 2.78499 D40 -0.05536 0.00066 0.00000 -0.00920 -0.00904 -0.06440 D41 -3.01028 -0.00109 0.00000 -0.01464 -0.01367 -3.02395 D42 2.84026 0.00261 0.00000 0.03892 0.03801 2.87827 D43 -0.11465 0.00087 0.00000 0.03348 0.03338 -0.08127 Item Value Threshold Converged? Maximum Force 0.055529 0.000450 NO RMS Force 0.007051 0.000300 NO Maximum Displacement 0.264215 0.001800 NO RMS Displacement 0.080716 0.001200 NO Predicted change in Energy=-5.843660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581585 -2.246321 0.782686 2 6 0 0.402535 -2.185521 -0.078883 3 6 0 0.862513 -0.886860 -0.090587 4 6 0 -0.675520 0.415102 0.633845 5 6 0 -1.702675 -0.006745 -0.150791 6 6 0 -2.180684 -1.319049 -0.053001 7 1 0 1.523266 -0.525431 0.713409 8 1 0 0.763013 -2.902945 0.671650 9 1 0 -0.006568 -2.634869 -0.996288 10 1 0 -0.226703 1.403006 0.457548 11 1 0 -2.038164 0.615972 -0.995857 12 1 0 -2.935841 -1.652905 -0.783157 13 1 0 -1.818232 -3.315602 0.684608 14 1 0 0.938096 -0.334283 -1.037640 15 1 0 -1.133894 -1.965478 1.746904 16 1 0 -0.529404 0.014133 1.649220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.163962 0.000000 3 C 2.929907 1.377766 0.000000 4 C 2.815365 2.904036 2.141367 0.000000 5 C 2.429350 3.030535 2.712640 1.359653 0.000000 6 C 1.384603 2.724787 3.073964 2.396781 1.400071 7 H 3.550544 2.153988 1.101651 2.392821 3.379729 8 H 2.437340 1.099064 2.157662 3.616662 3.891529 9 H 2.407570 1.100413 2.152006 3.522379 3.240166 10 H 3.906278 3.682557 2.594288 1.099304 2.129781 11 H 3.400648 3.827038 3.389978 2.133795 1.102029 12 H 2.153606 3.453178 3.936239 3.375441 2.151843 13 H 1.099537 2.606110 3.699474 3.902118 3.414642 14 H 3.649420 2.152469 1.099073 2.441147 2.804899 15 H 1.099553 2.396358 2.919834 2.667615 2.785928 16 H 2.639625 2.948445 2.403363 1.101414 2.148730 6 7 8 9 10 6 C 0.000000 7 H 3.864772 0.000000 8 H 3.420409 2.496457 0.000000 9 H 2.710711 3.116598 1.856377 0.000000 10 H 3.389438 2.616625 4.423414 4.297270 0.000000 11 H 2.157220 4.111956 4.796869 3.833452 2.452183 12 H 1.102202 4.836790 4.166604 3.096824 4.268181 13 H 2.159088 4.353331 2.614054 2.563383 4.984955 14 H 3.415563 1.856107 3.090364 2.487327 2.571093 15 H 2.180207 3.194111 2.373452 3.040403 3.719155 16 H 2.720599 2.319553 3.336964 3.780116 1.854907 11 12 13 14 15 11 H 0.000000 12 H 2.449258 0.000000 13 H 4.281309 2.483535 0.000000 14 H 3.124557 4.100112 4.410413 0.000000 15 H 3.873543 3.121847 1.849223 3.835052 0.000000 16 H 3.104031 3.806102 3.698471 3.081261 2.072151 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 0.517910 1.383463 0.523588 2 6 0 -1.404184 0.793691 -0.276694 3 6 0 -1.529225 -0.577125 -0.217821 4 6 0 0.294968 -1.423057 0.518499 5 6 0 1.172454 -0.801218 -0.313361 6 6 0 1.313072 0.591531 -0.287392 7 1 0 -2.066313 -1.049402 0.620109 8 1 0 -1.917779 1.436929 0.451597 9 1 0 -1.134575 1.283532 -1.224468 10 1 0 0.101149 -2.498520 0.398986 11 1 0 1.636820 -1.363638 -1.139507 12 1 0 1.949702 1.064017 -1.053099 13 1 0 0.481356 2.471840 0.371660 14 1 0 -1.482207 -1.177829 -1.137009 15 1 0 0.170092 1.049580 1.511799 16 1 0 0.071781 -1.020225 1.519013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774576 3.8171054 2.4520107 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 142.1216992929 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992898 0.001970 -0.012280 -0.118313 Ang= 13.66 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) = 0.112497703599 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.011010349 0.006541472 -0.004973252 2 6 0.007549636 0.004422344 -0.004673433 3 6 0.006238560 -0.010529618 -0.000030999 4 6 0.007395039 0.015837882 0.012723966 5 6 -0.009513077 -0.002335621 -0.008793907 6 6 0.001067405 -0.016573899 0.005109649 7 1 -0.000129876 -0.000588534 -0.000841576 8 1 -0.003135248 0.001080163 0.002143233 9 1 0.001252169 -0.000107136 0.000143063 10 1 0.002479312 -0.000313290 0.000387589 11 1 -0.002236574 -0.000049603 0.000271147 12 1 0.001013908 -0.000659276 -0.000433481 13 1 -0.001085660 0.001049966 0.000105749 14 1 -0.003670339 0.001855007 0.000970946 15 1 0.001310800 0.000723567 -0.001376136 16 1 0.002474292 -0.000353422 -0.000732558 ------------------------------------------------------------------- Cartesian Forces: Max 0.016573899 RMS 0.005481114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019297578 RMS 0.003004437 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 --- -0.09259 -0.00054 0.00388 0.01009 0.01157 Eigenvalues --- 0.01648 0.02146 0.02822 0.03528 0.03855 Eigenvalues --- 0.04037 0.04509 0.04654 0.04706 0.05188 Eigenvalues --- 0.05347 0.05573 0.05815 0.06640 0.07182 Eigenvalues --- 0.07690 0.08962 0.09288 0.09916 0.10319 Eigenvalues --- 0.11508 0.15345 0.19864 0.39608 0.40820 Eigenvalues --- 0.41644 0.46753 0.47067 0.48040 0.49408 Eigenvalues --- 0.50173 0.51436 0.54390 0.55635 0.55707 Eigenvalues --- 0.62110 0.74986 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D15 D14 1 -0.55499 -0.55472 0.21574 0.18483 0.17904 D21 D38 D39 R5 D22 1 -0.17202 -0.16614 -0.13528 0.12482 0.12053 RFO step: Lambda0=9.743706048D-04 Lambda=-3.17952121D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.04536892 RMS(Int)= 0.00300242 Iteration 2 RMS(Cart)= 0.00389153 RMS(Int)= 0.00074084 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.00074084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.08929 0.00564 0.00000 -0.22575 -0.22604 3.86326 R2 2.61652 -0.01166 0.00000 0.00161 0.00190 2.61842 R3 2.07782 -0.00080 0.00000 -0.00005 -0.00005 2.07777 R4 2.07785 -0.00049 0.00000 0.00381 0.00381 2.08167 R5 2.60360 -0.00382 0.00000 0.01126 0.01099 2.61459 R6 2.07693 -0.00027 0.00000 0.00407 0.00407 2.08100 R7 2.07948 -0.00054 0.00000 -0.00093 -0.00093 2.07855 R8 4.04660 0.00525 0.00000 0.13580 0.13588 4.18248 R9 2.08182 -0.00089 0.00000 -0.00876 -0.00876 2.07306 R10 2.07695 -0.00016 0.00000 -0.00540 -0.00540 2.07155 R11 2.56937 0.01930 0.00000 0.03622 0.03621 2.60558 R12 2.07738 0.00067 0.00000 -0.00639 -0.00639 2.07099 R13 2.08137 -0.00022 0.00000 -0.00733 -0.00733 2.07405 R14 2.64575 0.00803 0.00000 -0.00519 -0.00491 2.64084 R15 2.08253 0.00044 0.00000 0.00011 0.00011 2.08264 R16 2.08286 -0.00021 0.00000 -0.00176 -0.00176 2.08110 A1 1.70884 0.00160 0.00000 0.03782 0.03831 1.74715 A2 1.76109 0.00080 0.00000 0.05114 0.05177 1.81286 A3 1.53944 -0.00220 0.00000 0.02506 0.02504 1.56447 A4 2.09938 -0.00161 0.00000 -0.01863 -0.02180 2.07758 A5 2.13458 0.00087 0.00000 -0.01718 -0.01912 2.11546 A6 1.99790 0.00069 0.00000 -0.00307 -0.00557 1.99233 A7 1.91344 0.00220 0.00000 0.01783 0.01664 1.93008 A8 1.58130 -0.00080 0.00000 0.02378 0.02483 1.60613 A9 1.55038 -0.00219 0.00000 0.04718 0.04787 1.59824 A10 2.10782 -0.00081 0.00000 -0.02322 -0.02429 2.08353 A11 2.09663 0.00088 0.00000 -0.01087 -0.01223 2.08440 A12 2.00943 0.00018 0.00000 0.00000 -0.00190 2.00753 A13 1.90756 0.00127 0.00000 -0.00504 -0.00596 1.90159 A14 2.09819 0.00112 0.00000 0.00257 0.00218 2.10038 A15 2.09923 -0.00069 0.00000 0.01583 0.01465 2.11388 A16 1.55522 -0.00209 0.00000 0.00975 0.01029 1.56551 A17 1.60602 -0.00057 0.00000 -0.06802 -0.06742 1.53861 A18 2.00719 0.00011 0.00000 0.00800 0.00738 2.01456 A19 1.73020 -0.00366 0.00000 -0.01908 -0.01952 1.71068 A20 1.77103 0.00101 0.00000 -0.02561 -0.02527 1.74576 A21 1.56604 -0.00101 0.00000 -0.03750 -0.03692 1.52912 A22 2.08829 0.00293 0.00000 0.01343 0.01239 2.10068 A23 2.11680 -0.00050 0.00000 0.01516 0.01393 2.13073 A24 2.00517 -0.00099 0.00000 0.00441 0.00289 2.00806 A25 2.10416 0.00020 0.00000 0.01145 0.01194 2.11609 A26 2.09115 0.00131 0.00000 -0.00303 -0.00336 2.08779 A27 2.07061 -0.00154 0.00000 -0.00766 -0.00786 2.06275 A28 2.12017 0.00027 0.00000 -0.00105 -0.00030 2.11987 A29 2.08682 -0.00058 0.00000 -0.00112 -0.00142 2.08540 A30 2.06185 0.00029 0.00000 0.00326 0.00278 2.06463 D1 0.95592 0.00162 0.00000 0.04721 0.04731 1.00323 D2 3.10541 0.00094 0.00000 0.03658 0.03623 -3.14154 D3 -1.16846 0.00113 0.00000 0.03625 0.03599 -1.13248 D4 3.10344 0.00066 0.00000 0.05447 0.05514 -3.12461 D5 -1.03026 -0.00002 0.00000 0.04384 0.04406 -0.98620 D6 0.97905 0.00017 0.00000 0.04352 0.04381 1.02287 D7 -1.17989 0.00098 0.00000 0.05903 0.05940 -1.12049 D8 0.96960 0.00029 0.00000 0.04840 0.04833 1.01793 D9 2.97891 0.00048 0.00000 0.04807 0.04808 3.02699 D10 -1.02426 0.00095 0.00000 -0.03954 -0.03893 -1.06319 D11 1.93274 0.00088 0.00000 -0.03225 -0.03170 1.90104 D12 -2.90214 -0.00053 0.00000 -0.11981 -0.11886 -3.02100 D13 0.05486 -0.00059 0.00000 -0.11252 -0.11162 -0.05677 D14 0.59694 -0.00050 0.00000 0.01169 0.01127 0.60822 D15 -2.72925 -0.00057 0.00000 0.01898 0.01851 -2.71074 D16 -0.06332 0.00271 0.00000 -0.05345 -0.05358 -0.11690 D17 1.69335 0.00146 0.00000 -0.04340 -0.04366 1.64968 D18 -1.88432 0.00291 0.00000 0.02803 0.02828 -1.85604 D19 -1.86143 0.00260 0.00000 -0.08427 -0.08384 -1.94527 D20 -0.10476 0.00134 0.00000 -0.07423 -0.07393 -0.17869 D21 2.60076 0.00280 0.00000 -0.00279 -0.00198 2.59877 D22 1.69044 0.00184 0.00000 0.01203 0.01151 1.70196 D23 -2.83607 0.00058 0.00000 0.02208 0.02143 -2.81465 D24 -0.13056 0.00203 0.00000 0.09351 0.09337 -0.03718 D25 -0.88213 0.00246 0.00000 0.07468 0.07412 -0.80801 D26 -3.02800 0.00027 0.00000 0.07518 0.07492 -2.95308 D27 1.24160 0.00142 0.00000 0.08134 0.08092 1.32252 D28 -3.00899 0.00185 0.00000 0.06898 0.06884 -2.94015 D29 1.12832 -0.00034 0.00000 0.06949 0.06964 1.19797 D30 -0.88526 0.00081 0.00000 0.07565 0.07565 -0.80961 D31 1.26727 0.00180 0.00000 0.06062 0.06076 1.32803 D32 -0.87860 -0.00039 0.00000 0.06113 0.06157 -0.81704 D33 -2.89219 0.00076 0.00000 0.06728 0.06757 -2.82462 D34 1.10514 -0.00208 0.00000 -0.07966 -0.07965 1.02549 D35 -1.83521 -0.00168 0.00000 -0.08312 -0.08288 -1.91809 D36 3.00517 -0.00220 0.00000 -0.11820 -0.11862 2.88655 D37 0.06482 -0.00180 0.00000 -0.12167 -0.12185 -0.05703 D38 -0.55785 0.00152 0.00000 -0.02640 -0.02608 -0.58393 D39 2.78499 0.00192 0.00000 -0.02986 -0.02932 2.75568 D40 -0.06440 0.00081 0.00000 0.00603 0.00661 -0.05779 D41 -3.02395 0.00096 0.00000 -0.00071 -0.00011 -3.02406 D42 2.87827 0.00073 0.00000 0.00995 0.01027 2.88854 D43 -0.08127 0.00089 0.00000 0.00321 0.00354 -0.07773 Item Value Threshold Converged? Maximum Force 0.019298 0.000450 NO RMS Force 0.003004 0.000300 NO Maximum Displacement 0.149284 0.001800 NO RMS Displacement 0.046824 0.001200 NO Predicted change in Energy=-1.335248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511745 -2.245482 0.748841 2 6 0 0.357752 -2.208213 -0.077566 3 6 0 0.871989 -0.923868 -0.059753 4 6 0 -0.699392 0.470024 0.637668 5 6 0 -1.733419 0.000989 -0.144589 6 6 0 -2.156120 -1.328712 -0.066155 7 1 0 1.518977 -0.597336 0.763792 8 1 0 0.733828 -2.950748 0.643469 9 1 0 -0.018658 -2.626565 -1.022618 10 1 0 -0.220599 1.428342 0.406520 11 1 0 -2.113754 0.620122 -0.973212 12 1 0 -2.907670 -1.681107 -0.789883 13 1 0 -1.802664 -3.304438 0.694966 14 1 0 0.942430 -0.329067 -0.977870 15 1 0 -1.081916 -1.944869 1.717519 16 1 0 -0.518885 0.093130 1.652536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.044348 0.000000 3 C 2.843005 1.383582 0.000000 4 C 2.836592 2.966828 2.213271 0.000000 5 C 2.427754 3.042706 2.765991 1.378815 0.000000 6 C 1.385607 2.663308 3.055059 2.419271 1.397473 7 H 3.449912 2.156677 1.097016 2.465021 3.429465 8 H 2.356078 1.101219 2.149850 3.708886 3.926970 9 H 2.347893 1.099921 2.149312 3.578940 3.258125 10 H 3.909122 3.713942 2.635156 1.095922 2.151670 11 H 3.396994 3.861347 3.483241 2.148926 1.102087 12 H 2.152858 3.383521 3.923305 3.397316 2.150515 13 H 1.099510 2.542816 3.659301 3.932818 3.411084 14 H 3.560500 2.164159 1.096216 2.438051 2.821961 15 H 1.101571 2.316102 2.831764 2.672848 2.770969 16 H 2.696580 3.009639 2.429145 1.097537 2.171000 6 7 8 9 10 6 C 0.000000 7 H 3.837977 0.000000 8 H 3.389155 2.483846 0.000000 9 H 2.677310 3.110202 1.856658 0.000000 10 H 3.401619 2.693908 4.488152 4.304125 0.000000 11 H 2.150000 4.206675 4.844945 3.864303 2.478087 12 H 1.101268 4.814942 4.114243 3.048679 4.280234 13 H 2.146563 4.285608 2.561550 2.567545 4.998534 14 H 3.381054 1.854120 3.089574 2.490821 2.521440 15 H 2.171418 3.080599 2.337157 3.017214 3.720100 16 H 2.766961 2.327980 3.442775 3.847521 1.850492 11 12 13 14 15 11 H 0.000000 12 H 2.441222 0.000000 13 H 4.275718 2.461914 0.000000 14 H 3.200194 4.084926 4.380269 0.000000 15 H 3.857966 3.112878 1.847571 3.738171 0.000000 16 H 3.117030 3.849626 3.756128 3.038540 2.115341 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 -0.058084 1.420074 0.532965 2 6 0 -1.566554 0.304561 -0.279136 3 6 0 -1.257661 -1.043068 -0.226395 4 6 0 0.822146 -1.276204 0.493756 5 6 0 1.411101 -0.320624 -0.306950 6 6 0 1.000362 1.014432 -0.263937 7 1 0 -1.610051 -1.660097 0.609392 8 1 0 -2.304483 0.717653 0.426201 9 1 0 -1.487855 0.839955 -1.236730 10 1 0 0.976462 -2.341792 0.289416 11 1 0 2.083105 -0.632500 -1.122879 12 1 0 1.423138 1.714675 -1.001305 13 1 0 -0.421817 2.454454 0.451240 14 1 0 -0.969254 -1.593907 -1.129217 15 1 0 -0.247949 0.951539 1.511682 16 1 0 0.450850 -1.045013 1.500374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3869927 3.8310251 2.4473631 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 142.1498292674 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983909 -0.012289 0.004731 -0.178183 Ang= -20.58 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) = 0.113005967674 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 -0.005851209 0.002992144 0.002778199 2 6 0.005505515 0.001457189 -0.003536695 3 6 -0.005603841 -0.000139933 0.002906087 4 6 0.002573987 -0.003247471 -0.004410601 5 6 0.004514090 0.000431584 0.000879148 6 6 -0.001463109 -0.001516201 0.001472824 7 1 0.000946802 0.000091980 0.000545840 8 1 -0.001268187 -0.000129335 0.001243575 9 1 0.001867498 -0.001087547 -0.001849809 10 1 -0.000449265 0.002067210 0.000530364 11 1 -0.000861067 0.000511984 0.000598325 12 1 0.000125628 -0.000356686 -0.000457780 13 1 0.001764296 -0.000972776 -0.001047830 14 1 -0.001486091 0.000560536 -0.000750770 15 1 -0.000805515 0.000683790 0.000922131 16 1 0.000490468 -0.001346468 0.000176991 ------------------------------------------------------------------- Cartesian Forces: Max 0.005851209 RMS 0.002196209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004661508 RMS 0.001103097 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 --- -0.09376 -0.00035 0.00958 0.01134 0.01312 Eigenvalues --- 0.01658 0.02204 0.02840 0.03574 0.03858 Eigenvalues --- 0.04045 0.04516 0.04662 0.04725 0.05186 Eigenvalues --- 0.05413 0.05599 0.05803 0.06668 0.07229 Eigenvalues --- 0.07698 0.08968 0.09311 0.09982 0.10340 Eigenvalues --- 0.11599 0.15356 0.19760 0.39867 0.40854 Eigenvalues --- 0.41883 0.46783 0.47206 0.48038 0.49494 Eigenvalues --- 0.50179 0.51433 0.54391 0.55681 0.55761 Eigenvalues --- 0.62168 0.74954 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D15 D14 1 -0.57241 -0.53797 0.21473 0.18234 0.17684 D21 D38 D39 R5 D22 1 -0.17102 -0.16950 -0.13974 0.12559 0.11956 RFO step: Lambda0=1.210617436D-05 Lambda=-2.34510086D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.954 Iteration 1 RMS(Cart)= 0.07771702 RMS(Int)= 0.00368979 Iteration 2 RMS(Cart)= 0.00479654 RMS(Int)= 0.00136132 Iteration 3 RMS(Cart)= 0.00000754 RMS(Int)= 0.00136130 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86326 0.00466 0.00000 0.13370 0.13345 3.99671 R2 2.61842 -0.00157 0.00000 -0.01750 -0.01699 2.60143 R3 2.07777 0.00052 0.00000 -0.00504 -0.00504 2.07274 R4 2.08167 0.00068 0.00000 -0.00031 -0.00031 2.08136 R5 2.61459 -0.00213 0.00000 -0.00977 -0.01053 2.60406 R6 2.08100 0.00047 0.00000 -0.00290 -0.00290 2.07811 R7 2.07855 0.00136 0.00000 -0.00376 -0.00376 2.07479 R8 4.18248 -0.00443 0.00000 -0.18639 -0.18672 3.99576 R9 2.07306 0.00100 0.00000 0.00312 0.00312 2.07618 R10 2.07155 0.00084 0.00000 0.00619 0.00619 2.07774 R11 2.60558 -0.00250 0.00000 0.00294 0.00326 2.60884 R12 2.07099 0.00150 0.00000 0.00659 0.00659 2.07758 R13 2.07405 0.00071 0.00000 0.00173 0.00173 2.07577 R14 2.64084 0.00110 0.00000 0.02070 0.02150 2.66234 R15 2.08264 0.00013 0.00000 0.00108 0.00108 2.08373 R16 2.08110 0.00033 0.00000 -0.00081 -0.00081 2.08029 A1 1.74715 0.00002 0.00000 -0.04571 -0.04766 1.69949 A2 1.81286 -0.00146 0.00000 -0.02836 -0.02603 1.78683 A3 1.56447 0.00075 0.00000 -0.00299 -0.00325 1.56122 A4 2.07758 0.00058 0.00000 0.04734 0.04679 2.12436 A5 2.11546 -0.00040 0.00000 -0.01719 -0.01865 2.09681 A6 1.99233 0.00011 0.00000 0.00423 0.00343 1.99576 A7 1.93008 -0.00225 0.00000 -0.05163 -0.05572 1.87436 A8 1.60613 0.00012 0.00000 -0.07385 -0.07083 1.53530 A9 1.59824 0.00203 0.00000 0.07799 0.07993 1.67817 A10 2.08353 0.00034 0.00000 0.03859 0.03571 2.11924 A11 2.08440 -0.00002 0.00000 -0.01260 -0.01186 2.07254 A12 2.00753 -0.00021 0.00000 -0.00231 -0.00112 2.00641 A13 1.90159 0.00224 0.00000 0.05201 0.04702 1.94861 A14 2.10038 -0.00002 0.00000 -0.01619 -0.01699 2.08339 A15 2.11388 -0.00037 0.00000 -0.01230 -0.01275 2.10113 A16 1.56551 -0.00128 0.00000 0.02577 0.02780 1.59331 A17 1.53861 -0.00084 0.00000 -0.01737 -0.01453 1.52407 A18 2.01456 0.00032 0.00000 0.00734 0.00683 2.02139 A19 1.71068 0.00054 0.00000 0.04506 0.04229 1.75298 A20 1.74576 0.00091 0.00000 0.02508 0.02717 1.77293 A21 1.52912 -0.00104 0.00000 0.00220 0.00260 1.53172 A22 2.10068 -0.00011 0.00000 -0.02992 -0.03042 2.07027 A23 2.13073 -0.00025 0.00000 0.01064 0.00932 2.14005 A24 2.00806 0.00022 0.00000 -0.00320 -0.00397 2.00409 A25 2.11609 0.00059 0.00000 0.02679 0.02471 2.14081 A26 2.08779 -0.00045 0.00000 -0.00956 -0.00871 2.07908 A27 2.06275 -0.00005 0.00000 -0.01262 -0.01184 2.05091 A28 2.11987 -0.00108 0.00000 -0.02519 -0.02694 2.09293 A29 2.08540 0.00052 0.00000 0.02057 0.02145 2.10686 A30 2.06463 0.00051 0.00000 0.00419 0.00497 2.06960 D1 1.00323 0.00022 0.00000 0.13455 0.13174 1.13497 D2 -3.14154 0.00001 0.00000 0.12810 0.12930 -3.01224 D3 -1.13248 -0.00008 0.00000 0.12637 0.12541 -1.00707 D4 -3.12461 0.00032 0.00000 0.15686 0.15508 -2.96954 D5 -0.98620 0.00011 0.00000 0.15041 0.15263 -0.83357 D6 1.02287 0.00002 0.00000 0.14868 0.14874 1.17161 D7 -1.12049 0.00047 0.00000 0.15740 0.15521 -0.96528 D8 1.01793 0.00027 0.00000 0.15094 0.15277 1.17069 D9 3.02699 0.00017 0.00000 0.14921 0.14888 -3.10732 D10 -1.06319 -0.00003 0.00000 -0.01270 -0.01223 -1.07542 D11 1.90104 -0.00031 0.00000 -0.01500 -0.01508 1.88596 D12 -3.02100 0.00150 0.00000 0.03274 0.03415 -2.98685 D13 -0.05677 0.00122 0.00000 0.03044 0.03131 -0.02546 D14 0.60822 0.00079 0.00000 -0.04905 -0.04883 0.55939 D15 -2.71074 0.00051 0.00000 -0.05135 -0.05168 -2.76242 D16 -0.11690 0.00005 0.00000 -0.15022 -0.15011 -0.26701 D17 1.64968 -0.00006 0.00000 -0.09101 -0.09203 1.55765 D18 -1.85604 -0.00023 0.00000 -0.15781 -0.15713 -2.01317 D19 -1.94527 0.00125 0.00000 -0.04222 -0.04087 -1.98614 D20 -0.17869 0.00114 0.00000 0.01700 0.01721 -0.16149 D21 2.59877 0.00097 0.00000 -0.04981 -0.04789 2.55088 D22 1.70196 0.00107 0.00000 -0.09323 -0.09355 1.60840 D23 -2.81465 0.00096 0.00000 -0.03401 -0.03548 -2.85013 D24 -0.03718 0.00079 0.00000 -0.10082 -0.10058 -0.13776 D25 -0.80801 0.00027 0.00000 0.15064 0.15209 -0.65592 D26 -2.95308 -0.00003 0.00000 0.16151 0.16198 -2.79110 D27 1.32252 -0.00011 0.00000 0.16346 0.16433 1.48685 D28 -2.94015 0.00033 0.00000 0.14682 0.14689 -2.79326 D29 1.19797 0.00003 0.00000 0.15769 0.15678 1.35475 D30 -0.80961 -0.00004 0.00000 0.15964 0.15912 -0.65049 D31 1.32803 -0.00005 0.00000 0.14009 0.14102 1.46905 D32 -0.81704 -0.00035 0.00000 0.15096 0.15091 -0.66613 D33 -2.82462 -0.00043 0.00000 0.15291 0.15325 -2.67136 D34 1.02549 -0.00013 0.00000 -0.03676 -0.03740 0.98809 D35 -1.91809 -0.00066 0.00000 -0.06252 -0.06263 -1.98072 D36 2.88655 0.00128 0.00000 0.01322 0.01188 2.89843 D37 -0.05703 0.00076 0.00000 -0.01255 -0.01335 -0.07038 D38 -0.58393 0.00080 0.00000 -0.06965 -0.06957 -0.65350 D39 2.75568 0.00028 0.00000 -0.09541 -0.09480 2.66088 D40 -0.05779 0.00067 0.00000 0.04089 0.04100 -0.01679 D41 -3.02406 0.00094 0.00000 0.04150 0.04207 -2.98200 D42 2.88854 0.00114 0.00000 0.06654 0.06610 2.95465 D43 -0.07773 0.00142 0.00000 0.06715 0.06717 -0.01056 Item Value Threshold Converged? Maximum Force 0.004662 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.244593 0.001800 NO RMS Displacement 0.077593 0.001200 NO Predicted change in Energy=-1.371957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538210 -2.245104 0.792626 2 6 0 0.357600 -2.189720 -0.143284 3 6 0 0.852965 -0.912390 0.004883 4 6 0 -0.658273 0.447846 0.585294 5 6 0 -1.723421 -0.033200 -0.149516 6 6 0 -2.176926 -1.363325 -0.049740 7 1 0 1.450601 -0.665911 0.893225 8 1 0 0.667830 -3.006077 0.525019 9 1 0 0.009028 -2.509276 -1.134163 10 1 0 -0.211585 1.410194 0.297101 11 1 0 -2.140224 0.587561 -0.959942 12 1 0 -2.927983 -1.719190 -0.771631 13 1 0 -1.770826 -3.316994 0.789324 14 1 0 1.017583 -0.274166 -0.875145 15 1 0 -1.076718 -1.883458 1.725009 16 1 0 -0.471287 0.145412 1.624605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114968 0.000000 3 C 2.848575 1.378009 0.000000 4 C 2.840643 2.918831 2.114464 0.000000 5 C 2.411318 2.996876 2.726642 1.380540 0.000000 6 C 1.376616 2.667489 3.063750 2.447430 1.408849 7 H 3.381857 2.142660 1.098668 2.404708 3.400300 8 H 2.348894 1.099686 2.165257 3.700238 3.874412 9 H 2.485206 1.097934 2.135345 3.485167 3.178342 10 H 3.920035 3.671143 2.571586 1.099408 2.137405 11 H 3.384953 3.823525 3.484239 2.145566 1.102660 12 H 2.157534 3.378057 3.943281 3.418899 2.163460 13 H 1.096845 2.582770 3.644412 3.931084 3.415694 14 H 3.632924 2.154192 1.099490 2.337236 2.845646 15 H 1.101408 2.375202 2.761427 2.628502 2.712106 16 H 2.746830 3.043899 2.344373 1.098452 2.178817 6 7 8 9 10 6 C 0.000000 7 H 3.812416 0.000000 8 H 3.334908 2.494931 0.000000 9 H 2.695843 3.096195 1.853029 0.000000 10 H 3.416909 2.725516 4.508743 4.178448 0.000000 11 H 2.153084 4.230773 4.796301 3.773597 2.444694 12 H 1.100841 4.801367 4.033267 3.062955 4.279491 13 H 2.164663 4.173323 2.472563 2.742278 5.001981 14 H 3.474543 1.862284 3.089680 2.465764 2.392088 15 H 2.151913 2.926025 2.396601 3.121755 3.692630 16 H 2.826468 2.210613 3.526833 3.858609 1.851860 11 12 13 14 15 11 H 0.000000 12 H 2.444816 0.000000 13 H 4.294407 2.515665 0.000000 14 H 3.274371 4.203129 4.450223 0.000000 15 H 3.800781 3.112454 1.847246 3.706308 0.000000 16 H 3.108171 3.905642 3.791405 2.939647 2.119656 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 0.361332 1.388585 0.564237 2 6 0 -1.415080 0.695728 -0.350858 3 6 0 -1.474338 -0.667142 -0.155960 4 6 0 0.392819 -1.449749 0.454130 5 6 0 1.248128 -0.677811 -0.306427 6 6 0 1.250460 0.730092 -0.254856 7 1 0 -1.962397 -1.061778 0.745778 8 1 0 -1.971873 1.391748 0.293229 9 1 0 -1.186223 1.076093 -1.355052 10 1 0 0.279124 -2.513821 0.202094 11 1 0 1.843249 -1.159370 -1.100021 12 1 0 1.848477 1.283197 -0.995329 13 1 0 0.237512 2.477654 0.523431 14 1 0 -1.424160 -1.354194 -1.012885 15 1 0 0.039124 0.930141 1.512452 16 1 0 0.117240 -1.187893 1.484705 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3611572 3.8942257 2.4692947 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 142.3390622394 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990292 0.002111 0.000765 0.138987 Ang= 15.98 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) = 0.113575093354 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 0.001254041 -0.001892253 0.002947541 2 6 0.000376708 -0.003517358 -0.000457597 3 6 0.004112939 0.002486442 -0.000418515 4 6 -0.003721082 -0.000529975 -0.001330377 5 6 -0.006047869 -0.007543388 -0.001246544 6 6 0.003262079 0.013530820 -0.000901691 7 1 0.002538264 0.000529833 -0.000116793 8 1 0.000136166 0.000815550 0.001345002 9 1 -0.001878481 -0.001881579 -0.000736353 10 1 0.000326618 0.001028565 0.001533129 11 1 0.000556562 -0.000355352 -0.000462649 12 1 0.000192511 0.000190163 0.000365897 13 1 -0.000911479 -0.000605301 -0.001773404 14 1 0.000410903 -0.000209683 -0.000557220 15 1 0.000616623 -0.000930399 0.000935986 16 1 -0.001224502 -0.001116084 0.000873589 ------------------------------------------------------------------- Cartesian Forces: Max 0.013530820 RMS 0.002839509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010763033 RMS 0.001687416 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 --- -0.09345 0.00073 0.01007 0.01148 0.01393 Eigenvalues --- 0.01659 0.02222 0.02864 0.03563 0.03873 Eigenvalues --- 0.04047 0.04511 0.04654 0.04744 0.05234 Eigenvalues --- 0.05421 0.05602 0.05822 0.06647 0.07284 Eigenvalues --- 0.07687 0.09034 0.09306 0.09968 0.10420 Eigenvalues --- 0.11506 0.15563 0.19642 0.39867 0.40848 Eigenvalues --- 0.42030 0.46766 0.47186 0.48033 0.49491 Eigenvalues --- 0.50177 0.51364 0.54422 0.55670 0.55774 Eigenvalues --- 0.62107 0.74414 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D15 D14 1 0.57140 0.53729 -0.21413 -0.18336 -0.17772 D21 D38 D39 R5 D22 1 0.17147 0.16903 0.13868 -0.12711 -0.11825 RFO step: Lambda0=1.156746421D-05 Lambda=-2.24452904D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06149714 RMS(Int)= 0.00205866 Iteration 2 RMS(Cart)= 0.00261538 RMS(Int)= 0.00065260 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00065260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99671 0.00041 0.00000 -0.00294 -0.00314 3.99357 R2 2.60143 0.00410 0.00000 0.00685 0.00715 2.60857 R3 2.07274 0.00079 0.00000 0.00260 0.00260 2.07534 R4 2.08136 0.00075 0.00000 -0.00073 -0.00073 2.08063 R5 2.60406 0.00441 0.00000 0.00886 0.00835 2.61241 R6 2.07811 0.00025 0.00000 0.00050 0.00050 2.07860 R7 2.07479 0.00181 0.00000 0.00248 0.00248 2.07727 R8 3.99576 0.00490 0.00000 0.02628 0.02612 4.02188 R9 2.07618 0.00141 0.00000 0.00169 0.00169 2.07787 R10 2.07774 0.00039 0.00000 -0.00043 -0.00043 2.07730 R11 2.60884 0.00018 0.00000 0.00490 0.00514 2.61398 R12 2.07758 0.00063 0.00000 -0.00081 -0.00081 2.07678 R13 2.07577 0.00093 0.00000 0.00205 0.00205 2.07782 R14 2.66234 -0.01076 0.00000 -0.01739 -0.01686 2.64548 R15 2.08373 -0.00007 0.00000 -0.00130 -0.00130 2.08242 R16 2.08029 -0.00043 0.00000 0.00100 0.00100 2.08129 A1 1.69949 0.00058 0.00000 0.01971 0.01868 1.71818 A2 1.78683 -0.00067 0.00000 -0.00431 -0.00348 1.78335 A3 1.56122 0.00017 0.00000 -0.00510 -0.00519 1.55603 A4 2.12436 -0.00045 0.00000 -0.02160 -0.02119 2.10318 A5 2.09681 0.00020 0.00000 0.01384 0.01357 2.11038 A6 1.99576 0.00023 0.00000 0.00437 0.00430 2.00006 A7 1.87436 -0.00037 0.00000 0.03241 0.02961 1.90397 A8 1.53530 -0.00010 0.00000 0.02062 0.02201 1.55731 A9 1.67817 -0.00058 0.00000 -0.05721 -0.05595 1.62222 A10 2.11924 -0.00014 0.00000 -0.01482 -0.01498 2.10426 A11 2.07254 0.00067 0.00000 0.01236 0.01279 2.08532 A12 2.00641 -0.00010 0.00000 0.00295 0.00301 2.00942 A13 1.94861 -0.00362 0.00000 -0.01788 -0.02091 1.92770 A14 2.08339 -0.00003 0.00000 0.00461 0.00490 2.08829 A15 2.10113 0.00041 0.00000 -0.00061 -0.00050 2.10064 A16 1.59331 0.00265 0.00000 -0.00783 -0.00664 1.58667 A17 1.52407 0.00119 0.00000 0.03124 0.03257 1.55665 A18 2.02139 -0.00042 0.00000 -0.00633 -0.00645 2.01494 A19 1.75298 0.00272 0.00000 -0.00699 -0.00852 1.74445 A20 1.77293 -0.00120 0.00000 -0.00186 -0.00107 1.77186 A21 1.53172 -0.00019 0.00000 0.01287 0.01325 1.54497 A22 2.07027 0.00000 0.00000 0.01106 0.01150 2.08176 A23 2.14005 -0.00074 0.00000 -0.01303 -0.01319 2.12686 A24 2.00409 0.00013 0.00000 -0.00005 -0.00015 2.00394 A25 2.14081 -0.00185 0.00000 -0.01759 -0.01843 2.12237 A26 2.07908 0.00093 0.00000 0.00512 0.00550 2.08458 A27 2.05091 0.00095 0.00000 0.01137 0.01174 2.06266 A28 2.09293 0.00218 0.00000 0.01609 0.01530 2.10823 A29 2.10686 -0.00111 0.00000 -0.01418 -0.01377 2.09309 A30 2.06960 -0.00101 0.00000 -0.00139 -0.00106 2.06854 D1 1.13497 -0.00043 0.00000 -0.10482 -0.10575 1.02923 D2 -3.01224 -0.00067 0.00000 -0.10826 -0.10820 -3.12045 D3 -1.00707 -0.00079 0.00000 -0.10381 -0.10406 -1.11113 D4 -2.96954 -0.00091 0.00000 -0.12222 -0.12286 -3.09239 D5 -0.83357 -0.00115 0.00000 -0.12567 -0.12531 -0.95888 D6 1.17161 -0.00127 0.00000 -0.12121 -0.12117 1.05044 D7 -0.96528 -0.00069 0.00000 -0.11934 -0.11996 -1.08523 D8 1.17069 -0.00093 0.00000 -0.12278 -0.12241 1.04828 D9 -3.10732 -0.00105 0.00000 -0.11833 -0.11827 3.05760 D10 -1.07542 -0.00087 0.00000 0.01698 0.01756 -1.05787 D11 1.88596 -0.00055 0.00000 0.02019 0.02051 1.90647 D12 -2.98685 -0.00029 0.00000 0.01615 0.01659 -2.97025 D13 -0.02546 0.00002 0.00000 0.01936 0.01955 -0.00591 D14 0.55939 -0.00029 0.00000 0.02496 0.02511 0.58449 D15 -2.76242 0.00002 0.00000 0.02818 0.02807 -2.73435 D16 -0.26701 -0.00069 0.00000 0.12382 0.12375 -0.14326 D17 1.55765 0.00020 0.00000 0.10416 0.10376 1.66141 D18 -2.01317 0.00000 0.00000 0.09650 0.09684 -1.91633 D19 -1.98614 -0.00026 0.00000 0.08274 0.08316 -1.90298 D20 -0.16149 0.00063 0.00000 0.06308 0.06317 -0.09831 D21 2.55088 0.00043 0.00000 0.05542 0.05625 2.60714 D22 1.60840 -0.00132 0.00000 0.08058 0.08021 1.68861 D23 -2.85013 -0.00043 0.00000 0.06092 0.06022 -2.78991 D24 -0.13776 -0.00063 0.00000 0.05326 0.05330 -0.08446 D25 -0.65592 -0.00028 0.00000 -0.12269 -0.12218 -0.77810 D26 -2.79110 -0.00084 0.00000 -0.13146 -0.13115 -2.92224 D27 1.48685 -0.00088 0.00000 -0.13398 -0.13372 1.35313 D28 -2.79326 -0.00053 0.00000 -0.11903 -0.11891 -2.91217 D29 1.35475 -0.00109 0.00000 -0.12780 -0.12788 1.22687 D30 -0.65049 -0.00112 0.00000 -0.13032 -0.13045 -0.78094 D31 1.46905 0.00000 0.00000 -0.11309 -0.11284 1.35622 D32 -0.66613 -0.00056 0.00000 -0.12186 -0.12180 -0.78793 D33 -2.67136 -0.00059 0.00000 -0.12439 -0.12438 -2.79574 D34 0.98809 0.00113 0.00000 0.03747 0.03697 1.02505 D35 -1.98072 0.00079 0.00000 0.04390 0.04370 -1.93703 D36 2.89843 0.00144 0.00000 0.03502 0.03457 2.93300 D37 -0.07038 0.00110 0.00000 0.04145 0.04130 -0.02908 D38 -0.65350 -0.00025 0.00000 0.02948 0.02952 -0.62398 D39 2.66088 -0.00059 0.00000 0.03591 0.03625 2.69713 D40 -0.01679 -0.00036 0.00000 -0.00452 -0.00432 -0.02111 D41 -2.98200 -0.00064 0.00000 -0.00630 -0.00590 -2.98790 D42 2.95465 -0.00001 0.00000 -0.01137 -0.01150 2.94314 D43 -0.01056 -0.00030 0.00000 -0.01315 -0.01308 -0.02364 Item Value Threshold Converged? Maximum Force 0.010763 0.000450 NO RMS Force 0.001687 0.000300 NO Maximum Displacement 0.201888 0.001800 NO RMS Displacement 0.061432 0.001200 NO Predicted change in Energy=-1.506687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.550826 -2.247266 0.771238 2 6 0 0.374738 -2.193476 -0.097885 3 6 0 0.858520 -0.899532 -0.045300 4 6 0 -0.661534 0.436430 0.613673 5 6 0 -1.724532 -0.017471 -0.146207 6 6 0 -2.174625 -1.340378 -0.061785 7 1 0 1.510405 -0.595913 0.786504 8 1 0 0.708840 -2.945637 0.631853 9 1 0 0.016135 -2.598470 -1.054821 10 1 0 -0.212333 1.412017 0.380844 11 1 0 -2.122327 0.617006 -0.954625 12 1 0 -2.923645 -1.688492 -0.790351 13 1 0 -1.799318 -3.315676 0.717905 14 1 0 0.959334 -0.306288 -0.965231 15 1 0 -1.110156 -1.926474 1.727875 16 1 0 -0.488522 0.081822 1.639977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113307 0.000000 3 C 2.878901 1.382426 0.000000 4 C 2.831588 2.914889 2.128286 0.000000 5 C 2.417409 3.023949 2.731368 1.383260 0.000000 6 C 1.380398 2.688556 3.065059 2.429554 1.399926 7 H 3.478266 2.150370 1.099562 2.411000 3.416045 8 H 2.369228 1.099949 2.160437 3.649196 3.885979 9 H 2.431707 1.099246 2.148287 3.528983 3.243001 10 H 3.915907 3.684212 2.582941 1.098982 2.146617 11 H 3.392532 3.855923 3.465862 2.150833 1.101971 12 H 2.153002 3.407909 3.934759 3.406424 2.155250 13 H 1.098222 2.579024 3.672102 3.922207 3.410343 14 H 3.617130 2.157666 1.099261 2.381550 2.820878 15 H 1.101024 2.368460 2.841557 2.650665 2.744802 16 H 2.703304 2.990378 2.370176 1.099536 2.174404 6 7 8 9 10 6 C 0.000000 7 H 3.853994 0.000000 8 H 3.372294 2.487494 0.000000 9 H 2.714469 3.103797 1.856135 0.000000 10 H 3.409133 2.676596 4.461022 4.265834 0.000000 11 H 2.152034 4.207070 4.819216 3.862945 2.462437 12 H 1.101373 4.831252 4.098539 3.088739 4.282064 13 H 2.156519 4.284400 2.536768 2.636818 4.998321 14 H 3.421587 1.859069 3.095091 2.480272 2.477356 15 H 2.163212 3.086084 2.355569 3.076282 3.710270 16 H 2.785963 2.276719 3.408152 3.834133 1.852326 11 12 13 14 15 11 H 0.000000 12 H 2.446308 0.000000 13 H 4.285753 2.487302 0.000000 14 H 3.217020 4.125360 4.415826 0.000000 15 H 3.832700 3.112369 1.850639 3.763059 0.000000 16 H 3.112506 3.869151 3.756514 3.005665 2.104141 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 0.367923 1.400125 0.540115 2 6 0 -1.436076 0.693240 -0.303666 3 6 0 -1.473563 -0.684883 -0.201329 4 6 0 0.398025 -1.430758 0.484552 5 6 0 1.255914 -0.684243 -0.302944 6 6 0 1.252165 0.715266 -0.268947 7 1 0 -1.991380 -1.153378 0.648033 8 1 0 -1.996105 1.322111 0.403990 9 1 0 -1.228595 1.157896 -1.278032 10 1 0 0.289826 -2.507032 0.290418 11 1 0 1.837961 -1.184049 -1.093992 12 1 0 1.847433 1.261053 -1.017809 13 1 0 0.256084 2.488705 0.447507 14 1 0 -1.376529 -1.311499 -1.099278 15 1 0 0.055484 0.988422 1.512296 16 1 0 0.119494 -1.114710 1.500186 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3705102 3.8604408 2.4557384 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 142.1967620402 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002184 -0.001051 -0.001452 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) = 0.112061370982 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 0.000143687 -0.000507460 0.001187990 2 6 0.000720940 0.000140965 -0.000478049 3 6 0.000146569 -0.000373706 0.000273285 4 6 -0.002610966 -0.000467034 -0.002282831 5 6 0.000794929 -0.001108893 0.001063132 6 6 0.000550987 0.003410607 -0.000100404 7 1 0.000872194 0.000285297 -0.000224556 8 1 -0.000144302 0.000481564 0.000753426 9 1 -0.000198476 -0.000755588 -0.000240242 10 1 0.000415200 0.000267878 0.000663044 11 1 -0.000005524 -0.000001967 -0.000002500 12 1 0.000095767 0.000001513 -0.000116494 13 1 -0.000099706 -0.000223816 -0.000723549 14 1 -0.000496397 -0.000034206 -0.000137210 15 1 0.000123164 -0.000310845 0.000334965 16 1 -0.000308067 -0.000804309 0.000029993 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410607 RMS 0.000851248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002349593 RMS 0.000463846 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09327 0.00160 0.00994 0.01149 0.01368 Eigenvalues --- 0.01655 0.02216 0.02828 0.03566 0.03883 Eigenvalues --- 0.04051 0.04519 0.04638 0.04750 0.05247 Eigenvalues --- 0.05397 0.05602 0.05842 0.06648 0.07321 Eigenvalues --- 0.07697 0.09052 0.09313 0.09970 0.10395 Eigenvalues --- 0.11706 0.15592 0.19863 0.39899 0.40864 Eigenvalues --- 0.42046 0.46792 0.47241 0.48039 0.49527 Eigenvalues --- 0.50181 0.51419 0.54421 0.55681 0.55802 Eigenvalues --- 0.62305 0.74921 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D15 D14 1 -0.57775 -0.53205 0.21260 0.18521 0.17988 D21 D38 D39 R5 D22 1 -0.17272 -0.16592 -0.13506 0.12550 0.11854 RFO step: Lambda0=2.275634565D-06 Lambda=-6.56740767D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05554384 RMS(Int)= 0.00164479 Iteration 2 RMS(Cart)= 0.00203981 RMS(Int)= 0.00049255 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00049255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99357 0.00015 0.00000 0.00513 0.00501 3.99858 R2 2.60857 0.00116 0.00000 0.00327 0.00349 2.61206 R3 2.07534 0.00028 0.00000 0.00154 0.00154 2.07688 R4 2.08063 0.00025 0.00000 -0.00022 -0.00022 2.08041 R5 2.61241 -0.00015 0.00000 -0.00194 -0.00228 2.61012 R6 2.07860 0.00013 0.00000 0.00080 0.00080 2.07941 R7 2.07727 0.00055 0.00000 0.00137 0.00137 2.07864 R8 4.02188 0.00061 0.00000 -0.00971 -0.00982 4.01206 R9 2.07787 0.00043 0.00000 0.00152 0.00152 2.07939 R10 2.07730 0.00005 0.00000 0.00058 0.00058 2.07788 R11 2.61398 -0.00234 0.00000 -0.00676 -0.00662 2.60736 R12 2.07678 0.00027 0.00000 0.00005 0.00005 2.07683 R13 2.07782 0.00024 0.00000 0.00235 0.00235 2.08017 R14 2.64548 -0.00235 0.00000 -0.00246 -0.00212 2.64336 R15 2.08242 0.00000 0.00000 0.00019 0.00019 2.08262 R16 2.08129 0.00001 0.00000 0.00064 0.00064 2.08193 A1 1.71818 -0.00004 0.00000 0.01372 0.01271 1.73088 A2 1.78335 -0.00026 0.00000 -0.00794 -0.00723 1.77612 A3 1.55603 0.00017 0.00000 -0.00380 -0.00376 1.55227 A4 2.10318 0.00005 0.00000 -0.00704 -0.00682 2.09635 A5 2.11038 -0.00006 0.00000 0.00408 0.00405 2.11443 A6 2.00006 0.00007 0.00000 0.00218 0.00210 2.00217 A7 1.90397 -0.00033 0.00000 0.01486 0.01255 1.91652 A8 1.55731 -0.00011 0.00000 0.01503 0.01608 1.57339 A9 1.62222 0.00014 0.00000 -0.03285 -0.03190 1.59032 A10 2.10426 -0.00004 0.00000 -0.00857 -0.00855 2.09571 A11 2.08532 0.00016 0.00000 0.00693 0.00716 2.09248 A12 2.00942 0.00002 0.00000 0.00253 0.00253 2.01195 A13 1.92770 -0.00049 0.00000 -0.00341 -0.00573 1.92198 A14 2.08829 -0.00006 0.00000 0.00725 0.00743 2.09572 A15 2.10064 0.00015 0.00000 -0.00534 -0.00528 2.09536 A16 1.58667 0.00060 0.00000 -0.01456 -0.01363 1.57304 A17 1.55665 -0.00012 0.00000 0.02118 0.02222 1.57887 A18 2.01494 -0.00008 0.00000 -0.00345 -0.00347 2.01147 A19 1.74445 0.00080 0.00000 -0.00784 -0.00882 1.73564 A20 1.77186 -0.00038 0.00000 -0.00232 -0.00163 1.77023 A21 1.54497 -0.00037 0.00000 -0.00053 -0.00051 1.54446 A22 2.08176 0.00015 0.00000 0.01519 0.01541 2.09718 A23 2.12686 -0.00027 0.00000 -0.01034 -0.01044 2.11642 A24 2.00394 0.00007 0.00000 -0.00122 -0.00127 2.00267 A25 2.12237 -0.00025 0.00000 -0.00299 -0.00338 2.11899 A26 2.08458 0.00012 0.00000 0.00271 0.00290 2.08749 A27 2.06266 0.00015 0.00000 0.00018 0.00032 2.06298 A28 2.10823 0.00033 0.00000 0.00350 0.00318 2.11141 A29 2.09309 -0.00012 0.00000 -0.00144 -0.00128 2.09181 A30 2.06854 -0.00020 0.00000 -0.00224 -0.00213 2.06641 D1 1.02923 -0.00026 0.00000 -0.09716 -0.09737 0.93185 D2 -3.12045 -0.00042 0.00000 -0.09736 -0.09726 3.06548 D3 -1.11113 -0.00041 0.00000 -0.09437 -0.09448 -1.20561 D4 -3.09239 -0.00031 0.00000 -0.10235 -0.10252 3.08828 D5 -0.95888 -0.00047 0.00000 -0.10255 -0.10240 -1.06128 D6 1.05044 -0.00046 0.00000 -0.09956 -0.09962 0.95082 D7 -1.08523 -0.00023 0.00000 -0.10166 -0.10179 -1.18703 D8 1.04828 -0.00038 0.00000 -0.10186 -0.10168 0.94661 D9 3.05760 -0.00037 0.00000 -0.09888 -0.09889 2.95870 D10 -1.05787 -0.00021 0.00000 0.00804 0.00868 -1.04919 D11 1.90647 -0.00020 0.00000 0.00661 0.00694 1.91341 D12 -2.97025 0.00012 0.00000 0.01099 0.01144 -2.95881 D13 -0.00591 0.00012 0.00000 0.00956 0.00969 0.00378 D14 0.58449 -0.00004 0.00000 0.01272 0.01286 0.59735 D15 -2.73435 -0.00004 0.00000 0.01130 0.01111 -2.72324 D16 -0.14326 -0.00040 0.00000 0.11278 0.11287 -0.03039 D17 1.66141 0.00000 0.00000 0.09587 0.09561 1.75702 D18 -1.91633 0.00000 0.00000 0.09101 0.09135 -1.82498 D19 -1.90298 -0.00002 0.00000 0.08805 0.08841 -1.81457 D20 -0.09831 0.00038 0.00000 0.07113 0.07116 -0.02716 D21 2.60714 0.00038 0.00000 0.06628 0.06689 2.67403 D22 1.68861 -0.00038 0.00000 0.08511 0.08486 1.77348 D23 -2.78991 0.00003 0.00000 0.06819 0.06761 -2.72229 D24 -0.08446 0.00003 0.00000 0.06334 0.06335 -0.02111 D25 -0.77810 -0.00011 0.00000 -0.09931 -0.09911 -0.87721 D26 -2.92224 -0.00043 0.00000 -0.11208 -0.11200 -3.03425 D27 1.35313 -0.00039 0.00000 -0.11057 -0.11049 1.24264 D28 -2.91217 -0.00019 0.00000 -0.09983 -0.09981 -3.01197 D29 1.22687 -0.00051 0.00000 -0.11259 -0.11270 1.11417 D30 -0.78094 -0.00048 0.00000 -0.11108 -0.11118 -0.89212 D31 1.35622 -0.00010 0.00000 -0.09672 -0.09651 1.25971 D32 -0.78793 -0.00042 0.00000 -0.10949 -0.10940 -0.89733 D33 -2.79574 -0.00039 0.00000 -0.10797 -0.10789 -2.90363 D34 1.02505 0.00015 0.00000 0.01152 0.01092 1.03597 D35 -1.93703 0.00004 0.00000 0.01219 0.01189 -1.92513 D36 2.93300 0.00027 0.00000 0.00938 0.00895 2.94195 D37 -0.02908 0.00017 0.00000 0.01006 0.00992 -0.01916 D38 -0.62398 0.00015 0.00000 0.01947 0.01934 -0.60464 D39 2.69713 0.00004 0.00000 0.02014 0.02031 2.71744 D40 -0.02111 0.00003 0.00000 0.01975 0.01974 -0.00137 D41 -2.98790 0.00001 0.00000 0.02109 0.02138 -2.96651 D42 2.94314 0.00013 0.00000 0.01934 0.01904 2.96219 D43 -0.02364 0.00011 0.00000 0.02068 0.02069 -0.00295 Item Value Threshold Converged? Maximum Force 0.002350 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.183983 0.001800 NO RMS Displacement 0.055489 0.001200 NO Predicted change in Energy=-4.124365D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565284 -2.251480 0.750468 2 6 0 0.390013 -2.194547 -0.056281 3 6 0 0.846267 -0.891204 -0.086129 4 6 0 -0.655624 0.425054 0.634501 5 6 0 -1.719337 -0.003438 -0.132727 6 6 0 -2.172219 -1.325742 -0.077321 7 1 0 1.537865 -0.531134 0.690305 8 1 0 0.737225 -2.882490 0.729213 9 1 0 0.044830 -2.675853 -0.983174 10 1 0 -0.196298 1.405005 0.443347 11 1 0 -2.116809 0.650375 -0.925893 12 1 0 -2.908834 -1.659064 -0.825694 13 1 0 -1.813857 -3.318246 0.660429 14 1 0 0.883078 -0.342292 -1.038171 15 1 0 -1.149249 -1.956542 1.726131 16 1 0 -0.481614 0.023800 1.644662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115956 0.000000 3 C 2.892373 1.381217 0.000000 4 C 2.829270 2.903937 2.123092 0.000000 5 C 2.420219 3.042394 2.715258 1.379757 0.000000 6 C 1.382243 2.705605 3.049616 2.423229 1.398806 7 H 3.548626 2.154507 1.100367 2.393492 3.400766 8 H 2.387504 1.100374 2.154505 3.590104 3.881569 9 H 2.403762 1.099971 2.152199 3.566950 3.313208 10 H 3.916418 3.681055 2.576793 1.099010 2.152957 11 H 3.396340 3.890239 3.444051 2.149572 1.102074 12 H 2.154152 3.429450 3.903505 3.398922 2.153184 13 H 1.099038 2.575541 3.677518 3.918478 3.409689 14 H 3.583114 2.153618 1.099565 2.398802 2.776187 15 H 1.100905 2.367059 2.898502 2.665957 2.755897 16 H 2.674102 2.928140 2.365615 1.100777 2.166059 6 7 8 9 10 6 C 0.000000 7 H 3.871095 0.000000 8 H 3.396885 2.484233 0.000000 9 H 2.749305 3.103144 1.858596 0.000000 10 H 3.410621 2.610927 4.397248 4.329723 0.000000 11 H 2.151320 4.167097 4.833841 3.967336 2.476418 12 H 1.101711 4.831523 4.148284 3.127746 4.284488 13 H 2.154709 4.359235 2.588945 2.562970 4.997271 14 H 3.350410 1.857965 3.097987 2.480160 2.532388 15 H 2.167214 3.213302 2.325943 3.046895 3.722049 16 H 2.764893 2.301531 3.281789 3.804049 1.852644 11 12 13 14 15 11 H 0.000000 12 H 2.443532 0.000000 13 H 4.284640 2.482019 0.000000 14 H 3.161853 4.019656 4.360619 0.000000 15 H 3.842579 3.113911 1.852474 3.791770 0.000000 16 H 3.110339 3.850465 3.729994 3.032161 2.091442 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 0.363887 1.414484 0.518830 2 6 0 -1.458959 0.676677 -0.262288 3 6 0 -1.451981 -0.704374 -0.242016 4 6 0 0.403956 -1.414470 0.505500 5 6 0 1.262791 -0.682569 -0.288511 6 6 0 1.246272 0.716132 -0.283851 7 1 0 -1.983160 -1.246878 0.554442 8 1 0 -2.016929 1.236597 0.503207 9 1 0 -1.294741 1.211837 -1.209163 10 1 0 0.299705 -2.497917 0.353517 11 1 0 1.856677 -1.193798 -1.063437 12 1 0 1.828820 1.249548 -1.051883 13 1 0 0.240573 2.498876 0.389322 14 1 0 -1.302363 -1.268064 -1.174171 15 1 0 0.070435 1.032833 1.508891 16 1 0 0.105181 -1.058312 1.503295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766281 3.8607767 2.4549785 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 142.2173884909 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001518 -0.000035 -0.004936 Ang= 0.59 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) = 0.111685787407 A.U. after 14 cycles NFock= 13 Conv=0.30D-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 -0.001257419 0.000347831 -0.000247794 2 6 0.000378853 -0.001234717 -0.000406194 3 6 0.001137061 0.000851802 -0.000279897 4 6 0.000742493 0.000341404 0.001178668 5 6 -0.001498461 -0.000627070 -0.001518171 6 6 0.000880679 0.000294332 0.001068481 7 1 0.000128471 -0.000168474 -0.000172888 8 1 -0.000318288 0.000100950 0.000137365 9 1 0.000169804 -0.000180463 0.000113197 10 1 -0.000309015 0.000038364 0.000090132 11 1 0.000012419 0.000036867 -0.000041077 12 1 0.000095992 -0.000086915 0.000155880 13 1 0.000076204 0.000169594 -0.000189493 14 1 -0.000208471 0.000148919 -0.000018017 15 1 -0.000016987 -0.000114741 0.000021415 16 1 -0.000013336 0.000082316 0.000108394 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518171 RMS 0.000564498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389329 RMS 0.000289858 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 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09177 0.00176 0.00863 0.01141 0.01406 Eigenvalues --- 0.01657 0.02149 0.02762 0.03577 0.03883 Eigenvalues --- 0.04051 0.04524 0.04649 0.04746 0.05262 Eigenvalues --- 0.05397 0.05599 0.05850 0.06642 0.07342 Eigenvalues --- 0.07699 0.09070 0.09310 0.09972 0.10398 Eigenvalues --- 0.11857 0.15724 0.20066 0.39939 0.40881 Eigenvalues --- 0.42073 0.46815 0.47294 0.48046 0.49570 Eigenvalues --- 0.50187 0.51466 0.54423 0.55689 0.55839 Eigenvalues --- 0.62521 0.75407 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D15 D14 1 0.57597 0.53052 -0.20914 -0.18814 -0.18326 D21 D38 D39 R5 D22 1 0.17675 0.16298 0.13125 -0.12609 -0.11476 RFO step: Lambda0=4.200038175D-06 Lambda=-7.43570900D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01439398 RMS(Int)= 0.00011663 Iteration 2 RMS(Cart)= 0.00014239 RMS(Int)= 0.00003607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99858 0.00067 0.00000 0.00705 0.00704 4.00561 R2 2.61206 -0.00080 0.00000 -0.00184 -0.00182 2.61024 R3 2.07688 -0.00017 0.00000 -0.00023 -0.00023 2.07665 R4 2.08041 -0.00002 0.00000 -0.00033 -0.00033 2.08008 R5 2.61012 0.00126 0.00000 0.00390 0.00387 2.61400 R6 2.07941 -0.00007 0.00000 -0.00032 -0.00032 2.07909 R7 2.07864 -0.00007 0.00000 -0.00052 -0.00052 2.07812 R8 4.01206 0.00082 0.00000 -0.00800 -0.00801 4.00405 R9 2.07939 -0.00010 0.00000 -0.00019 -0.00019 2.07921 R10 2.07788 0.00008 0.00000 0.00007 0.00007 2.07795 R11 2.60736 0.00139 0.00000 0.00511 0.00512 2.61249 R12 2.07683 -0.00011 0.00000 -0.00029 -0.00029 2.07654 R13 2.08017 0.00007 0.00000 0.00009 0.00009 2.08026 R14 2.64336 -0.00057 0.00000 -0.00303 -0.00299 2.64037 R15 2.08262 0.00005 0.00000 -0.00052 -0.00052 2.08209 R16 2.08193 -0.00014 0.00000 0.00028 0.00028 2.08221 A1 1.73088 0.00015 0.00000 0.00181 0.00177 1.73265 A2 1.77612 -0.00018 0.00000 -0.00254 -0.00251 1.77361 A3 1.55227 0.00002 0.00000 -0.00140 -0.00141 1.55087 A4 2.09635 -0.00006 0.00000 -0.00160 -0.00158 2.09478 A5 2.11443 0.00004 0.00000 0.00190 0.00189 2.11633 A6 2.00217 0.00002 0.00000 0.00058 0.00057 2.00274 A7 1.91652 -0.00015 0.00000 0.00331 0.00314 1.91966 A8 1.57339 -0.00003 0.00000 0.00008 0.00015 1.57354 A9 1.59032 0.00003 0.00000 -0.00567 -0.00559 1.58472 A10 2.09571 0.00008 0.00000 -0.00158 -0.00156 2.09415 A11 2.09248 0.00005 0.00000 0.00217 0.00217 2.09466 A12 2.01195 -0.00007 0.00000 0.00027 0.00026 2.01221 A13 1.92198 -0.00031 0.00000 -0.00475 -0.00492 1.91706 A14 2.09572 0.00001 0.00000 -0.00197 -0.00195 2.09377 A15 2.09536 0.00002 0.00000 -0.00042 -0.00041 2.09495 A16 1.57304 0.00018 0.00000 0.00239 0.00246 1.57550 A17 1.57887 0.00009 0.00000 0.00704 0.00711 1.58598 A18 2.01147 0.00000 0.00000 0.00067 0.00065 2.01212 A19 1.73564 0.00006 0.00000 -0.00147 -0.00155 1.73408 A20 1.77023 0.00006 0.00000 0.00441 0.00445 1.77468 A21 1.54446 0.00014 0.00000 0.00708 0.00709 1.55155 A22 2.09718 -0.00009 0.00000 -0.00367 -0.00365 2.09353 A23 2.11642 0.00000 0.00000 0.00001 -0.00001 2.11641 A24 2.00267 -0.00001 0.00000 0.00004 0.00000 2.00267 A25 2.11899 -0.00050 0.00000 -0.00568 -0.00571 2.11329 A26 2.08749 0.00022 0.00000 0.00100 0.00102 2.08850 A27 2.06298 0.00030 0.00000 0.00484 0.00485 2.06783 A28 2.11141 0.00063 0.00000 0.00432 0.00430 2.11571 A29 2.09181 -0.00046 0.00000 -0.00431 -0.00429 2.08752 A30 2.06641 -0.00016 0.00000 0.00011 0.00012 2.06653 D1 0.93185 -0.00002 0.00000 -0.02588 -0.02591 0.90595 D2 3.06548 0.00002 0.00000 -0.02680 -0.02681 3.03867 D3 -1.20561 -0.00005 0.00000 -0.02659 -0.02661 -1.23221 D4 3.08828 -0.00009 0.00000 -0.02779 -0.02780 3.06047 D5 -1.06128 -0.00005 0.00000 -0.02871 -0.02871 -1.08998 D6 0.95082 -0.00012 0.00000 -0.02850 -0.02850 0.92232 D7 -1.18703 -0.00007 0.00000 -0.02770 -0.02771 -1.21474 D8 0.94661 -0.00003 0.00000 -0.02862 -0.02862 0.91799 D9 2.95870 -0.00011 0.00000 -0.02842 -0.02841 2.93029 D10 -1.04919 -0.00012 0.00000 0.00565 0.00569 -1.04350 D11 1.91341 -0.00008 0.00000 0.00648 0.00650 1.91991 D12 -2.95881 0.00001 0.00000 0.00812 0.00814 -2.95067 D13 0.00378 0.00006 0.00000 0.00895 0.00895 0.01274 D14 0.59735 0.00000 0.00000 0.00550 0.00551 0.60286 D15 -2.72324 0.00004 0.00000 0.00633 0.00632 -2.71692 D16 -0.03039 0.00007 0.00000 0.02994 0.02993 -0.00046 D17 1.75702 0.00009 0.00000 0.02877 0.02874 1.78577 D18 -1.82498 0.00016 0.00000 0.02448 0.02450 -1.80048 D19 -1.81457 0.00017 0.00000 0.02840 0.02841 -1.78617 D20 -0.02716 0.00019 0.00000 0.02722 0.02722 0.00007 D21 2.67403 0.00026 0.00000 0.02293 0.02298 2.69700 D22 1.77348 0.00003 0.00000 0.02613 0.02610 1.79958 D23 -2.72229 0.00005 0.00000 0.02496 0.02492 -2.69737 D24 -0.02111 0.00012 0.00000 0.02067 0.02067 -0.00044 D25 -0.87721 0.00002 0.00000 -0.02867 -0.02865 -0.90586 D26 -3.03425 0.00007 0.00000 -0.02569 -0.02567 -3.05991 D27 1.24264 0.00005 0.00000 -0.02750 -0.02750 1.21514 D28 -3.01197 0.00000 0.00000 -0.02645 -0.02644 -3.03841 D29 1.11417 0.00006 0.00000 -0.02347 -0.02345 1.09072 D30 -0.89212 0.00003 0.00000 -0.02528 -0.02529 -0.91741 D31 1.25971 0.00000 0.00000 -0.02719 -0.02719 1.23252 D32 -0.89733 0.00006 0.00000 -0.02421 -0.02420 -0.92153 D33 -2.90363 0.00003 0.00000 -0.02602 -0.02603 -2.92966 D34 1.03597 0.00024 0.00000 0.00928 0.00925 1.04522 D35 -1.92513 0.00010 0.00000 0.00769 0.00768 -1.91746 D36 2.94195 0.00031 0.00000 0.01227 0.01224 2.95418 D37 -0.01916 0.00018 0.00000 0.01067 0.01067 -0.00849 D38 -0.60464 0.00004 0.00000 0.00178 0.00178 -0.60286 D39 2.71744 -0.00010 0.00000 0.00019 0.00021 2.71765 D40 -0.00137 -0.00007 0.00000 0.00109 0.00111 -0.00027 D41 -2.96651 -0.00009 0.00000 0.00073 0.00075 -2.96576 D42 2.96219 0.00006 0.00000 0.00230 0.00229 2.96448 D43 -0.00295 0.00004 0.00000 0.00193 0.00194 -0.00102 Item Value Threshold Converged? Maximum Force 0.001389 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.051913 0.001800 NO RMS Displacement 0.014401 0.001200 NO Predicted change in Energy=-3.584506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570918 -2.252279 0.745678 2 6 0 0.394236 -2.193729 -0.046649 3 6 0 0.844704 -0.886866 -0.097770 4 6 0 -0.651615 0.418937 0.640774 5 6 0 -1.717943 -0.000999 -0.132411 6 6 0 -2.171453 -1.321514 -0.079529 7 1 0 1.549120 -0.518259 0.662834 8 1 0 0.740432 -2.863742 0.754403 9 1 0 0.055471 -2.695135 -0.964887 10 1 0 -0.197025 1.402944 0.460304 11 1 0 -2.112073 0.658614 -0.922050 12 1 0 -2.907388 -1.653370 -0.829436 13 1 0 -1.818803 -3.318058 0.644282 14 1 0 0.864724 -0.348769 -1.056508 15 1 0 -1.160513 -1.965874 1.726059 16 1 0 -0.480802 0.010301 1.648573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119680 0.000000 3 C 2.900171 1.383267 0.000000 4 C 2.826928 2.896960 2.118853 0.000000 5 C 2.420934 3.045771 2.711664 1.382468 0.000000 6 C 1.381279 2.710092 3.047369 2.420313 1.397222 7 H 3.570480 2.155069 1.100268 2.392082 3.402010 8 H 2.390879 1.100206 2.155251 3.567448 3.876254 9 H 2.401520 1.099695 2.155138 3.574292 3.331123 10 H 3.915313 3.680034 2.576796 1.098859 2.153035 11 H 3.398156 3.896636 3.436638 2.152394 1.101797 12 H 2.150774 3.435908 3.898854 3.397717 2.151965 13 H 1.098914 2.576634 3.681794 3.915032 3.408271 14 H 3.578209 2.155239 1.099604 2.401962 2.764972 15 H 1.100731 2.368894 2.917449 2.669109 2.761408 16 H 2.668866 2.914999 2.368879 1.100827 2.168536 6 7 8 9 10 6 C 0.000000 7 H 3.878013 0.000000 8 H 3.398968 2.482670 0.000000 9 H 2.762224 3.101492 1.858375 0.000000 10 H 3.407705 2.604047 4.378347 4.346168 0.000000 11 H 2.152736 4.159474 4.832625 3.993459 2.476356 12 H 1.101857 4.834854 4.156938 3.143590 4.283754 13 H 2.152778 4.379740 2.601579 2.547619 4.995185 14 H 3.334530 1.858295 3.101602 2.483691 2.548829 15 H 2.167337 3.250869 2.316004 3.041650 3.725504 16 H 2.760139 2.317680 3.248242 3.799624 1.852556 11 12 13 14 15 11 H 0.000000 12 H 2.446706 0.000000 13 H 4.284078 2.475490 0.000000 14 H 3.145508 3.997796 4.348642 0.000000 15 H 3.847841 3.111236 1.852563 3.802538 0.000000 16 H 3.112789 3.846641 3.725161 3.042505 2.091239 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 0.395747 1.410960 0.512556 2 6 0 -1.449709 0.702469 -0.252543 3 6 0 -1.461994 -0.680743 -0.252017 4 6 0 0.372011 -1.415868 0.513200 5 6 0 1.249295 -0.708514 -0.287575 6 6 0 1.260131 0.688666 -0.286859 7 1 0 -2.012395 -1.225113 0.529846 8 1 0 -1.990144 1.257457 0.528719 9 1 0 -1.288314 1.250797 -1.192021 10 1 0 0.253223 -2.499275 0.373162 11 1 0 1.831891 -1.238013 -1.058398 12 1 0 1.852097 1.208609 -1.057135 13 1 0 0.292362 2.495756 0.370637 14 1 0 -1.310820 -1.232792 -1.190908 15 1 0 0.098203 1.045961 1.507468 16 1 0 0.081015 -1.045207 1.508062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775852 3.8584161 2.4552494 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 142.2068002665 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000854 -0.000143 0.009549 Ang= 1.10 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) = 0.111656893602 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 0.000420236 -0.000439039 0.000361487 2 6 0.000137791 0.000256619 -0.000077025 3 6 -0.000271819 -0.000303723 0.000135755 4 6 -0.000329563 0.000044451 -0.000368987 5 6 0.000625513 0.000283280 0.000513556 6 6 -0.000596257 0.000164169 -0.000522319 7 1 -0.000052950 0.000020885 -0.000027093 8 1 0.000015838 0.000007380 -0.000019024 9 1 0.000071202 0.000027776 0.000027417 10 1 0.000086432 -0.000016305 -0.000009892 11 1 -0.000020361 -0.000049282 0.000052042 12 1 -0.000020629 0.000027485 -0.000073131 13 1 -0.000033085 0.000017753 0.000024903 14 1 0.000009839 -0.000035242 -0.000010216 15 1 -0.000009420 -0.000042769 0.000058309 16 1 -0.000032767 0.000036562 -0.000065783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625513 RMS 0.000226354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000684504 RMS 0.000118294 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 7 8 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09427 0.00097 0.00994 0.01143 0.01415 Eigenvalues --- 0.01661 0.02133 0.02806 0.03582 0.03884 Eigenvalues --- 0.04051 0.04523 0.04653 0.04743 0.05267 Eigenvalues --- 0.05395 0.05598 0.05848 0.06630 0.07346 Eigenvalues --- 0.07695 0.09075 0.09312 0.09980 0.10393 Eigenvalues --- 0.11891 0.15753 0.20118 0.39958 0.40887 Eigenvalues --- 0.42053 0.46824 0.47372 0.48048 0.49630 Eigenvalues --- 0.50191 0.51471 0.54414 0.55692 0.55899 Eigenvalues --- 0.62611 0.75493 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D15 D14 1 0.56979 0.53446 -0.20108 -0.19096 -0.18688 D21 D38 R5 D39 D22 1 0.18365 0.15882 -0.12560 0.12159 -0.11283 RFO step: Lambda0=5.513914637D-09 Lambda=-7.38382514D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00478942 RMS(Int)= 0.00001199 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00561 0.00004 0.00000 -0.00016 -0.00016 4.00545 R2 2.61024 0.00068 0.00000 0.00198 0.00198 2.61222 R3 2.07665 -0.00001 0.00000 -0.00004 -0.00004 2.07660 R4 2.08008 0.00004 0.00000 0.00005 0.00005 2.08013 R5 2.61400 -0.00030 0.00000 -0.00117 -0.00117 2.61282 R6 2.07909 -0.00001 0.00000 0.00005 0.00005 2.07914 R7 2.07812 -0.00006 0.00000 -0.00008 -0.00008 2.07804 R8 4.00405 -0.00006 0.00000 0.00025 0.00025 4.00430 R9 2.07921 -0.00005 0.00000 -0.00005 -0.00005 2.07915 R10 2.07795 -0.00001 0.00000 0.00007 0.00007 2.07802 R11 2.61249 -0.00049 0.00000 -0.00209 -0.00209 2.61039 R12 2.07654 0.00002 0.00000 0.00005 0.00005 2.07659 R13 2.08026 -0.00008 0.00000 -0.00001 -0.00001 2.08025 R14 2.64037 0.00028 0.00000 0.00080 0.00080 2.64117 R15 2.08209 -0.00006 0.00000 0.00017 0.00017 2.08226 R16 2.08221 0.00006 0.00000 -0.00007 -0.00007 2.08214 A1 1.73265 -0.00008 0.00000 0.00224 0.00223 1.73488 A2 1.77361 0.00008 0.00000 -0.00014 -0.00013 1.77348 A3 1.55087 0.00002 0.00000 -0.00006 -0.00006 1.55080 A4 2.09478 0.00002 0.00000 -0.00062 -0.00062 2.09416 A5 2.11633 0.00000 0.00000 -0.00034 -0.00034 2.11599 A6 2.00274 -0.00003 0.00000 0.00012 0.00012 2.00286 A7 1.91966 -0.00002 0.00000 -0.00045 -0.00047 1.91918 A8 1.57354 -0.00002 0.00000 0.00157 0.00158 1.57512 A9 1.58472 0.00008 0.00000 -0.00051 -0.00051 1.58422 A10 2.09415 0.00003 0.00000 -0.00008 -0.00008 2.09407 A11 2.09466 -0.00005 0.00000 0.00002 0.00003 2.09468 A12 2.01221 0.00000 0.00000 -0.00019 -0.00020 2.01202 A13 1.91706 0.00023 0.00000 0.00180 0.00179 1.91884 A14 2.09377 0.00000 0.00000 0.00131 0.00131 2.09508 A15 2.09495 -0.00003 0.00000 -0.00097 -0.00097 2.09398 A16 1.57550 -0.00010 0.00000 -0.00329 -0.00329 1.57221 A17 1.58598 -0.00009 0.00000 0.00110 0.00111 1.58709 A18 2.01212 0.00001 0.00000 -0.00025 -0.00025 2.01186 A19 1.73408 -0.00004 0.00000 -0.00086 -0.00087 1.73321 A20 1.77468 0.00002 0.00000 -0.00115 -0.00115 1.77353 A21 1.55155 -0.00003 0.00000 -0.00050 -0.00050 1.55105 A22 2.09353 0.00003 0.00000 0.00180 0.00180 2.09533 A23 2.11641 -0.00001 0.00000 -0.00058 -0.00058 2.11583 A24 2.00267 -0.00001 0.00000 -0.00029 -0.00029 2.00238 A25 2.11329 0.00024 0.00000 0.00265 0.00265 2.11594 A26 2.08850 -0.00008 0.00000 -0.00037 -0.00037 2.08813 A27 2.06783 -0.00017 0.00000 -0.00246 -0.00246 2.06537 A28 2.11571 -0.00021 0.00000 -0.00123 -0.00123 2.11448 A29 2.08752 0.00016 0.00000 0.00122 0.00122 2.08874 A30 2.06653 0.00005 0.00000 -0.00004 -0.00004 2.06648 D1 0.90595 -0.00005 0.00000 -0.00875 -0.00874 0.89720 D2 3.03867 -0.00003 0.00000 -0.00826 -0.00826 3.03041 D3 -1.23221 -0.00002 0.00000 -0.00844 -0.00843 -1.24065 D4 3.06047 -0.00003 0.00000 -0.00867 -0.00866 3.05181 D5 -1.08998 -0.00001 0.00000 -0.00818 -0.00818 -1.09816 D6 0.92232 0.00000 0.00000 -0.00835 -0.00835 0.91396 D7 -1.21474 -0.00005 0.00000 -0.00856 -0.00856 -1.22330 D8 0.91799 -0.00002 0.00000 -0.00808 -0.00808 0.90991 D9 2.93029 -0.00002 0.00000 -0.00825 -0.00825 2.92204 D10 -1.04350 0.00007 0.00000 0.00030 0.00031 -1.04319 D11 1.91991 0.00001 0.00000 -0.00005 -0.00004 1.91987 D12 -2.95067 0.00002 0.00000 -0.00079 -0.00079 -2.95146 D13 0.01274 -0.00004 0.00000 -0.00114 -0.00114 0.01160 D14 0.60286 0.00005 0.00000 0.00155 0.00155 0.60441 D15 -2.71692 -0.00001 0.00000 0.00120 0.00120 -2.71572 D16 -0.00046 -0.00005 0.00000 0.00924 0.00924 0.00878 D17 1.78577 -0.00002 0.00000 0.00696 0.00696 1.79273 D18 -1.80048 -0.00007 0.00000 0.00712 0.00713 -1.79335 D19 -1.78617 -0.00003 0.00000 0.00761 0.00761 -1.77856 D20 0.00007 0.00000 0.00000 0.00533 0.00533 0.00539 D21 2.69700 -0.00005 0.00000 0.00549 0.00550 2.70250 D22 1.79958 0.00000 0.00000 0.00830 0.00830 1.80787 D23 -2.69737 0.00003 0.00000 0.00602 0.00601 -2.69136 D24 -0.00044 -0.00002 0.00000 0.00618 0.00618 0.00575 D25 -0.90586 0.00002 0.00000 -0.00560 -0.00560 -0.91146 D26 -3.05991 -0.00001 0.00000 -0.00684 -0.00685 -3.06676 D27 1.21514 0.00000 0.00000 -0.00635 -0.00635 1.20879 D28 -3.03841 0.00000 0.00000 -0.00603 -0.00603 -3.04445 D29 1.09072 -0.00003 0.00000 -0.00728 -0.00728 1.08345 D30 -0.91741 -0.00001 0.00000 -0.00678 -0.00678 -0.92419 D31 1.23252 -0.00001 0.00000 -0.00573 -0.00573 1.22679 D32 -0.92153 -0.00003 0.00000 -0.00697 -0.00697 -0.92851 D33 -2.92966 -0.00002 0.00000 -0.00648 -0.00648 -2.93614 D34 1.04522 -0.00011 0.00000 -0.00329 -0.00330 1.04193 D35 -1.91746 -0.00007 0.00000 -0.00185 -0.00185 -1.91931 D36 2.95418 -0.00010 0.00000 -0.00459 -0.00459 2.94959 D37 -0.00849 -0.00006 0.00000 -0.00315 -0.00315 -0.01164 D38 -0.60286 -0.00005 0.00000 -0.00204 -0.00204 -0.60489 D39 2.71765 -0.00001 0.00000 -0.00060 -0.00059 2.71706 D40 -0.00027 -0.00001 0.00000 0.00360 0.00360 0.00333 D41 -2.96576 0.00003 0.00000 0.00381 0.00382 -2.96194 D42 2.96448 -0.00005 0.00000 0.00238 0.00237 2.96685 D43 -0.00102 -0.00001 0.00000 0.00259 0.00259 0.00158 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.014726 0.001800 NO RMS Displacement 0.004789 0.001200 NO Predicted change in Energy=-3.687552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571443 -2.253566 0.743033 2 6 0 0.396112 -2.194695 -0.043065 3 6 0 0.842642 -0.887388 -0.100233 4 6 0 -0.650969 0.419594 0.642070 5 6 0 -1.717740 0.000582 -0.129022 6 6 0 -2.171919 -1.320346 -0.081200 7 1 0 1.548464 -0.512884 0.656133 8 1 0 0.742853 -2.859405 0.762195 9 1 0 0.061121 -2.702146 -0.959315 10 1 0 -0.194210 1.402666 0.461838 11 1 0 -2.113681 0.661600 -0.916701 12 1 0 -2.906609 -1.649471 -0.833474 13 1 0 -1.819577 -3.318971 0.638622 14 1 0 0.857588 -0.353439 -1.061425 15 1 0 -1.163821 -1.969334 1.725235 16 1 0 -0.478656 0.009405 1.648974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119595 0.000000 3 C 2.899198 1.382646 0.000000 4 C 2.829001 2.898327 2.118984 0.000000 5 C 2.421377 3.048771 2.710144 1.381359 0.000000 6 C 1.382329 2.713065 3.045554 2.421528 1.397647 7 H 3.573702 2.155292 1.100240 2.388979 3.398266 8 H 2.392357 1.100233 2.154668 3.564969 3.876637 9 H 2.400932 1.099654 2.154563 3.580051 3.340430 10 H 3.917125 3.680274 2.575914 1.098883 2.153161 11 H 3.398078 3.901375 3.435962 2.151247 1.101886 12 H 2.152435 3.439474 3.895549 3.397966 2.152286 13 H 1.098891 2.576425 3.680478 3.916954 3.408678 14 H 3.573058 2.154122 1.099643 2.403169 2.761706 15 H 1.100756 2.368768 2.920417 2.672684 2.761461 16 H 2.671319 2.913120 2.368500 1.100819 2.167182 6 7 8 9 10 6 C 0.000000 7 H 3.877745 0.000000 8 H 3.402340 2.483228 0.000000 9 H 2.768921 3.100763 1.858248 0.000000 10 H 3.408961 2.596920 4.374191 4.351362 0.000000 11 H 2.151642 4.155061 4.834869 4.005792 2.476676 12 H 1.101821 4.833057 4.162772 3.151410 4.283746 13 H 2.153322 4.383849 2.606245 2.543796 4.996692 14 H 3.327711 1.858154 3.101390 2.482178 2.551570 15 H 2.168100 3.258944 2.314104 3.040445 3.729169 16 H 2.762042 2.316837 3.241686 3.800925 1.852398 11 12 13 14 15 11 H 0.000000 12 H 2.444731 0.000000 13 H 4.283746 2.477083 0.000000 14 H 3.143197 3.987586 4.341860 0.000000 15 H 3.847581 3.112333 1.852637 3.802984 0.000000 16 H 3.111488 3.848295 3.727863 3.043594 2.095394 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 0.379801 1.416292 0.510759 2 6 0 -1.459656 0.686750 -0.248747 3 6 0 -1.452492 -0.695862 -0.255306 4 6 0 0.387450 -1.412698 0.513362 5 6 0 1.257492 -0.695571 -0.284704 6 6 0 1.253081 0.702065 -0.288050 7 1 0 -1.996179 -1.253152 0.522100 8 1 0 -2.005145 1.230013 0.537268 9 1 0 -1.309926 1.242088 -1.185988 10 1 0 0.278530 -2.497092 0.372758 11 1 0 1.848249 -1.218572 -1.053879 12 1 0 1.838930 1.226133 -1.060152 13 1 0 0.264569 2.499577 0.366618 14 1 0 -1.291604 -1.239998 -1.197243 15 1 0 0.088229 1.050270 1.507091 16 1 0 0.090293 -1.045122 1.507540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762883 3.8581297 2.4537289 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 142.1977111268 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000177 0.000059 -0.005565 Ang= -0.64 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) = 0.111656997129 A.U. after 12 cycles NFock= 11 Conv=0.76D-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 -0.000319748 0.000340519 -0.000371309 2 6 -0.000048250 -0.000209317 0.000001297 3 6 0.000164282 0.000194829 -0.000059456 4 6 0.000289758 0.000056559 0.000412523 5 6 -0.000434377 -0.000223976 -0.000518505 6 6 0.000359264 -0.000237527 0.000538205 7 1 -0.000021214 -0.000040168 0.000021646 8 1 -0.000006098 -0.000017135 -0.000022356 9 1 -0.000038715 0.000010726 0.000012594 10 1 -0.000068075 0.000026767 -0.000022621 11 1 0.000009550 0.000036073 -0.000015849 12 1 0.000027782 -0.000011869 0.000043379 13 1 0.000010948 0.000016868 0.000009263 14 1 0.000048218 0.000031676 -0.000013396 15 1 0.000004603 0.000013746 -0.000030216 16 1 0.000022071 0.000012230 0.000014800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538205 RMS 0.000189972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571657 RMS 0.000092729 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 7 8 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09675 -0.00065 0.01059 0.01154 0.01427 Eigenvalues --- 0.01666 0.02168 0.02851 0.03585 0.03891 Eigenvalues --- 0.04054 0.04521 0.04655 0.04745 0.05271 Eigenvalues --- 0.05417 0.05599 0.05850 0.06661 0.07382 Eigenvalues --- 0.07697 0.09086 0.09313 0.09984 0.10402 Eigenvalues --- 0.11905 0.15915 0.20155 0.39969 0.40891 Eigenvalues --- 0.42038 0.46828 0.47471 0.48051 0.49714 Eigenvalues --- 0.50199 0.51487 0.54406 0.55696 0.55971 Eigenvalues --- 0.62678 0.75555 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D15 D14 1 0.56707 0.53609 -0.19813 -0.19074 -0.18642 D21 D38 R5 D39 R2 1 0.18552 0.15769 -0.12721 0.12021 -0.11219 RFO step: Lambda0=2.820691682D-08 Lambda=-6.49846303D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07980530 RMS(Int)= 0.00343972 Iteration 2 RMS(Cart)= 0.00428700 RMS(Int)= 0.00112032 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00112032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00112032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00545 0.00002 0.00000 -0.01596 -0.01632 3.98914 R2 2.61222 -0.00057 0.00000 0.01444 0.01492 2.62714 R3 2.07660 -0.00002 0.00000 -0.00096 -0.00096 2.07564 R4 2.08013 -0.00002 0.00000 0.00012 0.00012 2.08024 R5 2.61282 0.00022 0.00000 -0.00668 -0.00756 2.60526 R6 2.07914 -0.00001 0.00000 0.00012 0.00012 2.07926 R7 2.07804 0.00000 0.00000 0.00063 0.00063 2.07867 R8 4.00430 0.00008 0.00000 0.02367 0.02341 4.02770 R9 2.07915 -0.00001 0.00000 -0.00028 -0.00028 2.07887 R10 2.07802 0.00003 0.00000 -0.00083 -0.00083 2.07719 R11 2.61039 0.00045 0.00000 -0.01620 -0.01576 2.59463 R12 2.07659 0.00000 0.00000 0.00037 0.00037 2.07696 R13 2.08025 0.00001 0.00000 -0.00054 -0.00054 2.07970 R14 2.64117 -0.00012 0.00000 0.00470 0.00559 2.64676 R15 2.08226 0.00003 0.00000 0.00153 0.00153 2.08379 R16 2.08214 -0.00004 0.00000 -0.00141 -0.00141 2.08073 A1 1.73488 0.00006 0.00000 -0.01684 -0.01887 1.71601 A2 1.77348 -0.00003 0.00000 0.00463 0.00608 1.77956 A3 1.55080 -0.00002 0.00000 0.01285 0.01284 1.56365 A4 2.09416 -0.00003 0.00000 0.00699 0.00751 2.10166 A5 2.11599 0.00002 0.00000 -0.00983 -0.00995 2.10604 A6 2.00286 0.00001 0.00000 0.00271 0.00255 2.00541 A7 1.91918 0.00000 0.00000 -0.01309 -0.01843 1.90076 A8 1.57512 0.00002 0.00000 -0.01980 -0.01741 1.55771 A9 1.58422 -0.00004 0.00000 0.03695 0.03910 1.62332 A10 2.09407 -0.00001 0.00000 0.00990 0.01019 2.10426 A11 2.09468 0.00003 0.00000 -0.01012 -0.00978 2.08491 A12 2.01202 -0.00001 0.00000 -0.00118 -0.00127 2.01075 A13 1.91884 -0.00010 0.00000 0.01726 0.01181 1.93065 A14 2.09508 0.00000 0.00000 -0.00039 -0.00008 2.09500 A15 2.09398 0.00001 0.00000 0.00304 0.00330 2.09727 A16 1.57221 0.00003 0.00000 0.01735 0.01935 1.59156 A17 1.58709 0.00006 0.00000 -0.04096 -0.03856 1.54852 A18 2.01186 0.00000 0.00000 -0.00055 -0.00062 2.01124 A19 1.73321 -0.00002 0.00000 0.01927 0.01690 1.75011 A20 1.77353 0.00001 0.00000 -0.00886 -0.00747 1.76607 A21 1.55105 0.00004 0.00000 -0.01642 -0.01611 1.53494 A22 2.09533 -0.00001 0.00000 0.00008 0.00063 2.09595 A23 2.11583 -0.00001 0.00000 0.00451 0.00446 2.12029 A24 2.00238 0.00001 0.00000 -0.00280 -0.00304 1.99934 A25 2.11594 -0.00017 0.00000 0.01720 0.01637 2.13231 A26 2.08813 0.00006 0.00000 -0.00468 -0.00437 2.08376 A27 2.06537 0.00012 0.00000 -0.01565 -0.01540 2.04997 A28 2.11448 0.00018 0.00000 -0.01544 -0.01617 2.09831 A29 2.08874 -0.00012 0.00000 0.00938 0.00976 2.09850 A30 2.06648 -0.00006 0.00000 0.00776 0.00798 2.07447 D1 0.89720 0.00004 0.00000 0.14792 0.14723 1.04443 D2 3.03041 0.00003 0.00000 0.14709 0.14705 -3.10572 D3 -1.24065 0.00002 0.00000 0.14599 0.14560 -1.09504 D4 3.05181 0.00002 0.00000 0.15099 0.15059 -3.08079 D5 -1.09816 0.00002 0.00000 0.15015 0.15040 -0.94776 D6 0.91396 0.00001 0.00000 0.14905 0.14896 1.06292 D7 -1.22330 0.00002 0.00000 0.15689 0.15658 -1.06672 D8 0.90991 0.00002 0.00000 0.15606 0.15640 1.06631 D9 2.92204 0.00001 0.00000 0.15496 0.15495 3.07699 D10 -1.04319 -0.00002 0.00000 -0.02492 -0.02351 -1.06670 D11 1.91987 -0.00001 0.00000 -0.01290 -0.01211 1.90776 D12 -2.95146 -0.00001 0.00000 -0.02190 -0.02100 -2.97246 D13 0.01160 0.00000 0.00000 -0.00989 -0.00960 0.00200 D14 0.60441 -0.00001 0.00000 -0.02219 -0.02191 0.58250 D15 -2.71572 0.00000 0.00000 -0.01018 -0.01050 -2.72623 D16 0.00878 0.00004 0.00000 -0.17179 -0.17154 -0.16276 D17 1.79273 0.00001 0.00000 -0.13860 -0.13908 1.65365 D18 -1.79335 0.00002 0.00000 -0.13336 -0.13253 -1.92588 D19 -1.77856 0.00002 0.00000 -0.14305 -0.14229 -1.92085 D20 0.00539 -0.00001 0.00000 -0.10986 -0.10983 -0.10444 D21 2.70250 0.00001 0.00000 -0.10463 -0.10329 2.59921 D22 1.80787 0.00000 0.00000 -0.13918 -0.13976 1.66811 D23 -2.69136 -0.00003 0.00000 -0.10599 -0.10731 -2.79867 D24 0.00575 -0.00001 0.00000 -0.10075 -0.10076 -0.09501 D25 -0.91146 0.00002 0.00000 0.15248 0.15294 -0.75852 D26 -3.06676 0.00004 0.00000 0.14850 0.14878 -2.91797 D27 1.20879 0.00002 0.00000 0.15559 0.15573 1.36452 D28 -3.04445 0.00003 0.00000 0.14147 0.14147 -2.90298 D29 1.08345 0.00004 0.00000 0.13749 0.13731 1.22076 D30 -0.92419 0.00003 0.00000 0.14459 0.14426 -0.77993 D31 1.22679 0.00003 0.00000 0.14208 0.14247 1.36926 D32 -0.92851 0.00004 0.00000 0.13810 0.13831 -0.79019 D33 -2.93614 0.00003 0.00000 0.14519 0.14526 -2.79088 D34 1.04193 0.00008 0.00000 -0.03111 -0.03238 1.00954 D35 -1.91931 0.00003 0.00000 -0.00910 -0.00968 -1.92899 D36 2.94959 0.00008 0.00000 -0.02893 -0.02984 2.91975 D37 -0.01164 0.00002 0.00000 -0.00692 -0.00714 -0.01878 D38 -0.60489 0.00005 0.00000 -0.02451 -0.02470 -0.62959 D39 2.71706 -0.00001 0.00000 -0.00250 -0.00200 2.71506 D40 0.00333 -0.00004 0.00000 -0.01360 -0.01350 -0.01017 D41 -2.96194 -0.00004 0.00000 -0.02566 -0.02497 -2.98691 D42 2.96685 0.00001 0.00000 -0.03428 -0.03475 2.93210 D43 0.00158 0.00001 0.00000 -0.04635 -0.04622 -0.04465 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.269166 0.001800 NO RMS Displacement 0.079755 0.001200 NO Predicted change in Energy=-1.934425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.544935 -2.247937 0.776434 2 6 0 0.374021 -2.192879 -0.101481 3 6 0 0.857672 -0.903440 -0.037518 4 6 0 -0.667315 0.439069 0.606549 5 6 0 -1.725679 -0.016015 -0.140407 6 6 0 -2.177240 -1.339682 -0.064985 7 1 0 1.508546 -0.600202 0.795916 8 1 0 0.709957 -2.952890 0.619759 9 1 0 0.009583 -2.586906 -1.061638 10 1 0 -0.207547 1.410419 0.376172 11 1 0 -2.118917 0.609433 -0.959011 12 1 0 -2.929655 -1.686634 -0.790148 13 1 0 -1.788746 -3.317625 0.723791 14 1 0 0.961722 -0.306425 -0.954576 15 1 0 -1.108618 -1.918466 1.731878 16 1 0 -0.492693 0.082385 1.632928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.110962 0.000000 3 C 2.871012 1.378645 0.000000 4 C 2.831798 2.917677 2.131370 0.000000 5 C 2.419658 3.024730 2.733461 1.373018 0.000000 6 C 1.390224 2.690392 3.066227 2.427919 1.400604 7 H 3.469749 2.151532 1.100093 2.418742 3.417336 8 H 2.367709 1.100299 2.157331 3.660934 3.890425 9 H 2.431036 1.099987 2.145258 3.521017 3.235627 10 H 3.915659 3.681051 2.580654 1.099081 2.146227 11 H 3.392018 3.847473 3.463815 2.141764 1.102694 12 H 2.164877 3.412451 3.940011 3.404051 2.159326 13 H 1.098384 2.573653 3.662159 3.922258 3.413421 14 H 3.612367 2.152178 1.099204 2.376264 2.823000 15 H 1.100817 2.373758 2.833255 2.649356 2.739623 16 H 2.696515 2.989347 2.363414 1.100532 2.162094 6 7 8 9 10 6 C 0.000000 7 H 3.856553 0.000000 8 H 3.377458 2.490766 0.000000 9 H 2.707597 3.105542 1.857838 0.000000 10 H 3.411358 2.676520 4.465380 4.253593 0.000000 11 H 2.145165 4.207312 4.815100 3.841566 2.465285 12 H 1.101075 4.836690 4.103416 3.085988 4.285080 13 H 2.164568 4.273374 2.527325 2.637365 4.997542 14 H 3.422291 1.857295 3.089610 2.473585 2.466908 15 H 2.169253 3.076263 2.369400 3.082356 3.705582 16 H 2.782603 2.274087 3.418446 3.825974 1.850519 11 12 13 14 15 11 H 0.000000 12 H 2.440846 0.000000 13 H 4.285162 2.500764 0.000000 14 H 3.213900 4.132170 4.410138 0.000000 15 H 3.827775 3.119381 1.853769 3.755265 0.000000 16 H 3.104921 3.865166 3.750513 2.993605 2.095843 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 0.325087 1.407782 0.544982 2 6 0 -1.452711 0.655644 -0.309349 3 6 0 -1.456486 -0.718297 -0.195622 4 6 0 0.439806 -1.420888 0.477566 5 6 0 1.274337 -0.652802 -0.296243 6 6 0 1.235862 0.747055 -0.271504 7 1 0 -1.962203 -1.199014 0.654887 8 1 0 -2.033820 1.276472 0.388892 9 1 0 -1.246892 1.116977 -1.286479 10 1 0 0.348004 -2.499230 0.285909 11 1 0 1.862397 -1.131149 -1.097057 12 1 0 1.821316 1.308020 -1.016439 13 1 0 0.180684 2.492722 0.452788 14 1 0 -1.344246 -1.346896 -1.090336 15 1 0 0.029397 0.981688 1.515966 16 1 0 0.150001 -1.110554 1.492887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768397 3.8583243 2.4559165 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 142.2185763929 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.002321 0.000541 -0.012020 Ang= -1.40 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) = 0.112336688301 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 -0.005672854 0.006089561 -0.006232048 2 6 -0.000488594 -0.003215186 -0.000251479 3 6 0.002791986 0.002578428 -0.000659703 4 6 0.005044569 0.002449999 0.006082770 5 6 -0.006893804 -0.004587792 -0.008211975 6 6 0.005557373 -0.003665514 0.008815576 7 1 0.000331080 -0.000044165 -0.000234588 8 1 -0.000442153 0.000394478 0.000665769 9 1 0.000052076 -0.000864424 0.000104943 10 1 -0.000211043 0.000404721 0.000274035 11 1 -0.000549978 0.000698275 0.000111005 12 1 0.000873461 -0.000129975 0.000241695 13 1 -0.000168945 0.000337335 -0.000638349 14 1 -0.000482942 0.000434337 -0.000352947 15 1 0.000160197 -0.000524333 -0.000015356 16 1 0.000099573 -0.000355745 0.000300650 ------------------------------------------------------------------- Cartesian Forces: Max 0.008815576 RMS 0.003113761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009384494 RMS 0.001525328 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 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09656 0.00171 0.00975 0.01077 0.01332 Eigenvalues --- 0.01612 0.02116 0.02720 0.03287 0.03894 Eigenvalues --- 0.04001 0.04295 0.04615 0.04725 0.05218 Eigenvalues --- 0.05361 0.05612 0.05845 0.06655 0.07436 Eigenvalues --- 0.07689 0.09079 0.09332 0.10066 0.10361 Eigenvalues --- 0.11718 0.16175 0.19918 0.40032 0.40953 Eigenvalues --- 0.42285 0.46820 0.48043 0.48192 0.50120 Eigenvalues --- 0.50926 0.51618 0.54425 0.55699 0.57062 Eigenvalues --- 0.62553 0.74967 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D14 D15 1 -0.57146 -0.52982 0.19771 0.18771 0.18524 D21 D38 D39 R5 D22 1 -0.18430 -0.15412 -0.13097 0.13092 0.11613 RFO step: Lambda0=1.120257949D-05 Lambda=-1.05536922D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04637786 RMS(Int)= 0.00116841 Iteration 2 RMS(Cart)= 0.00145752 RMS(Int)= 0.00038377 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00038377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98914 0.00057 0.00000 0.00820 0.00805 3.99719 R2 2.62714 -0.00938 0.00000 -0.01673 -0.01649 2.61065 R3 2.07564 -0.00026 0.00000 0.00070 0.00070 2.07635 R4 2.08024 -0.00011 0.00000 0.00011 0.00011 2.08035 R5 2.60526 0.00361 0.00000 0.00902 0.00869 2.61395 R6 2.07926 0.00003 0.00000 -0.00014 -0.00014 2.07912 R7 2.07867 0.00020 0.00000 -0.00052 -0.00052 2.07816 R8 4.02770 0.00112 0.00000 -0.01608 -0.01617 4.01153 R9 2.07887 0.00001 0.00000 -0.00004 -0.00004 2.07883 R10 2.07719 0.00048 0.00000 0.00080 0.00080 2.07799 R11 2.59463 0.00801 0.00000 0.01746 0.01757 2.61219 R12 2.07696 0.00021 0.00000 -0.00033 -0.00033 2.07664 R13 2.07970 0.00041 0.00000 0.00022 0.00022 2.07993 R14 2.64676 -0.00189 0.00000 -0.00640 -0.00607 2.64069 R15 2.08379 0.00051 0.00000 -0.00143 -0.00143 2.08236 R16 2.08073 -0.00072 0.00000 0.00112 0.00112 2.08185 A1 1.71601 0.00111 0.00000 0.01133 0.01070 1.72671 A2 1.77956 -0.00058 0.00000 -0.00449 -0.00402 1.77554 A3 1.56365 -0.00034 0.00000 -0.00727 -0.00731 1.55634 A4 2.10166 -0.00058 0.00000 -0.00541 -0.00525 2.09642 A5 2.10604 0.00038 0.00000 0.00766 0.00763 2.11367 A6 2.00541 0.00013 0.00000 -0.00208 -0.00214 2.00327 A7 1.90076 0.00002 0.00000 0.01512 0.01328 1.91403 A8 1.55771 0.00035 0.00000 0.00750 0.00835 1.56607 A9 1.62332 -0.00072 0.00000 -0.02434 -0.02361 1.59971 A10 2.10426 -0.00025 0.00000 -0.00732 -0.00724 2.09702 A11 2.08491 0.00051 0.00000 0.00649 0.00667 2.09157 A12 2.01075 -0.00014 0.00000 0.00109 0.00102 2.01177 A13 1.93065 -0.00135 0.00000 -0.00719 -0.00905 1.92160 A14 2.09500 0.00037 0.00000 -0.00204 -0.00185 2.09315 A15 2.09727 -0.00014 0.00000 -0.00131 -0.00128 2.09599 A16 1.59156 0.00009 0.00000 -0.00809 -0.00744 1.58413 A17 1.54852 0.00095 0.00000 0.02275 0.02357 1.57210 A18 2.01124 -0.00007 0.00000 0.00065 0.00059 2.01184 A19 1.75011 -0.00057 0.00000 -0.00836 -0.00919 1.74093 A20 1.76607 0.00020 0.00000 0.00640 0.00682 1.77289 A21 1.53494 0.00039 0.00000 0.01094 0.01110 1.54604 A22 2.09595 0.00032 0.00000 -0.00286 -0.00261 2.09334 A23 2.12029 -0.00029 0.00000 -0.00303 -0.00311 2.11718 A24 1.99934 -0.00004 0.00000 0.00283 0.00272 2.00206 A25 2.13231 -0.00231 0.00000 -0.01570 -0.01609 2.11622 A26 2.08376 0.00094 0.00000 0.00347 0.00357 2.08733 A27 2.04997 0.00147 0.00000 0.01556 0.01567 2.06564 A28 2.09831 0.00283 0.00000 0.01495 0.01473 2.11304 A29 2.09850 -0.00169 0.00000 -0.00911 -0.00899 2.08950 A30 2.07447 -0.00113 0.00000 -0.00695 -0.00689 2.06757 D1 1.04443 0.00027 0.00000 -0.08382 -0.08407 0.96036 D2 -3.10572 0.00014 0.00000 -0.08570 -0.08570 3.09176 D3 -1.09504 0.00002 0.00000 -0.08447 -0.08456 -1.17960 D4 -3.08079 -0.00015 0.00000 -0.08705 -0.08721 3.11518 D5 -0.94776 -0.00027 0.00000 -0.08893 -0.08884 -1.03660 D6 1.06292 -0.00040 0.00000 -0.08770 -0.08770 0.97522 D7 -1.06672 -0.00015 0.00000 -0.09128 -0.09141 -1.15813 D8 1.06631 -0.00027 0.00000 -0.09316 -0.09304 0.97327 D9 3.07699 -0.00040 0.00000 -0.09193 -0.09190 2.98509 D10 -1.06670 -0.00028 0.00000 0.01441 0.01485 -1.05184 D11 1.90776 -0.00030 0.00000 0.00601 0.00628 1.91405 D12 -2.97246 -0.00012 0.00000 0.01418 0.01446 -2.95800 D13 0.00200 -0.00013 0.00000 0.00578 0.00589 0.00789 D14 0.58250 0.00007 0.00000 0.01419 0.01428 0.59678 D15 -2.72623 0.00005 0.00000 0.00579 0.00571 -2.72052 D16 -0.16276 0.00119 0.00000 0.09901 0.09908 -0.06368 D17 1.65365 0.00057 0.00000 0.08267 0.08251 1.73616 D18 -1.92588 0.00097 0.00000 0.07581 0.07609 -1.84979 D19 -1.92085 0.00085 0.00000 0.08294 0.08320 -1.83765 D20 -0.10444 0.00023 0.00000 0.06659 0.06663 -0.03781 D21 2.59921 0.00063 0.00000 0.05974 0.06021 2.65942 D22 1.66811 0.00056 0.00000 0.08197 0.08177 1.74988 D23 -2.79867 -0.00007 0.00000 0.06563 0.06520 -2.73347 D24 -0.09501 0.00033 0.00000 0.05877 0.05878 -0.03623 D25 -0.75852 0.00033 0.00000 -0.09149 -0.09123 -0.84976 D26 -2.91797 0.00012 0.00000 -0.08764 -0.08748 -3.00546 D27 1.36452 0.00007 0.00000 -0.09306 -0.09298 1.27155 D28 -2.90298 0.00024 0.00000 -0.08358 -0.08351 -2.98648 D29 1.22076 0.00004 0.00000 -0.07974 -0.07976 1.14100 D30 -0.77993 -0.00001 0.00000 -0.08516 -0.08525 -0.86518 D31 1.36926 0.00030 0.00000 -0.08463 -0.08446 1.28480 D32 -0.79019 0.00009 0.00000 -0.08079 -0.08070 -0.87089 D33 -2.79088 0.00004 0.00000 -0.08621 -0.08620 -2.87708 D34 1.00954 0.00083 0.00000 0.02533 0.02497 1.03451 D35 -1.92899 -0.00001 0.00000 0.00400 0.00387 -1.92512 D36 2.91975 0.00080 0.00000 0.02634 0.02606 2.94582 D37 -0.01878 -0.00003 0.00000 0.00501 0.00497 -0.01381 D38 -0.62959 0.00078 0.00000 0.01818 0.01815 -0.61144 D39 2.71506 -0.00005 0.00000 -0.00315 -0.00294 2.71212 D40 -0.01017 -0.00029 0.00000 0.00359 0.00365 -0.00652 D41 -2.98691 -0.00022 0.00000 0.01212 0.01235 -2.97456 D42 2.93210 0.00047 0.00000 0.02328 0.02321 2.95531 D43 -0.04465 0.00055 0.00000 0.03181 0.03191 -0.01274 Item Value Threshold Converged? Maximum Force 0.009384 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.159280 0.001800 NO RMS Displacement 0.046332 0.001200 NO Predicted change in Energy=-6.260124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.561316 -2.249180 0.757350 2 6 0 0.385435 -2.194075 -0.068058 3 6 0 0.851613 -0.891772 -0.074557 4 6 0 -0.656834 0.426547 0.627549 5 6 0 -1.722261 -0.007563 -0.138743 6 6 0 -2.172225 -1.328862 -0.072312 7 1 0 1.537820 -0.550515 0.714630 8 1 0 0.727113 -2.899485 0.704046 9 1 0 0.036392 -2.654972 -1.003532 10 1 0 -0.202356 1.407260 0.429429 11 1 0 -2.118190 0.640569 -0.937136 12 1 0 -2.914160 -1.668692 -0.812392 13 1 0 -1.809163 -3.316371 0.674037 14 1 0 0.905223 -0.330077 -1.018379 15 1 0 -1.140603 -1.947694 1.728961 16 1 0 -0.486335 0.037083 1.642773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115224 0.000000 3 C 2.890822 1.383242 0.000000 4 C 2.827446 2.904798 2.122811 0.000000 5 C 2.419449 3.037797 2.722273 1.382313 0.000000 6 C 1.381497 2.700043 3.055265 2.422329 1.397394 7 H 3.534393 2.154503 1.100070 2.403901 3.413381 8 H 2.379632 1.100224 2.156997 3.603283 3.882389 9 H 2.412062 1.099712 2.153243 3.554820 3.293857 10 H 3.914570 3.682745 2.578837 1.098908 2.152825 11 H 3.395885 3.880546 3.451353 2.151653 1.101938 12 H 2.152033 3.423067 3.915233 3.399850 2.152621 13 H 1.098756 2.574201 3.676792 3.916562 3.408280 14 H 3.594438 2.155871 1.099625 2.391983 2.789525 15 H 1.100873 2.370395 2.887313 2.661609 2.755133 16 H 2.677042 2.943636 2.366875 1.100650 2.168710 6 7 8 9 10 6 C 0.000000 7 H 3.871632 0.000000 8 H 3.387588 2.484959 0.000000 9 H 2.739293 3.104047 1.858146 0.000000 10 H 3.408590 2.634850 4.414451 4.314175 0.000000 11 H 2.151626 4.184905 4.829204 3.937921 2.475023 12 H 1.101668 4.837587 4.131986 3.116896 4.284564 13 H 2.153844 4.342108 2.570484 2.580263 4.995433 14 H 3.370949 1.857981 3.098440 2.481980 2.518178 15 H 2.166053 3.186680 2.333392 3.058117 3.718173 16 H 2.765781 2.303026 3.313170 3.810949 1.852088 11 12 13 14 15 11 H 0.000000 12 H 2.445775 0.000000 13 H 4.283544 2.478979 0.000000 14 H 3.176442 4.052408 4.376084 0.000000 15 H 3.842247 3.111564 1.852866 3.788136 0.000000 16 H 3.111764 3.851213 3.732824 3.025388 2.091611 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 0.378847 1.406696 0.524771 2 6 0 -1.445616 0.695058 -0.274653 3 6 0 -1.465793 -0.687308 -0.229750 4 6 0 0.387854 -1.420627 0.500019 5 6 0 1.255716 -0.694420 -0.293851 6 6 0 1.254412 0.702898 -0.279336 7 1 0 -2.004808 -1.202357 0.579163 8 1 0 -1.996938 1.280457 0.476244 9 1 0 -1.264345 1.208897 -1.229890 10 1 0 0.274785 -2.502219 0.341989 11 1 0 1.839859 -1.209105 -1.073686 12 1 0 1.846627 1.236426 -1.039798 13 1 0 0.268411 2.492861 0.401015 14 1 0 -1.335003 -1.270871 -1.152529 15 1 0 0.078225 1.021798 1.511382 16 1 0 0.100665 -1.069675 1.502908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779760 3.8584594 2.4552275 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 142.2081212758 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.001519 -0.000453 0.014137 Ang= 1.63 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) = 0.111720805885 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 0.000383196 -0.000421685 0.000239115 2 6 0.000055312 0.000210860 0.000196788 3 6 -0.000306563 -0.000044779 -0.000234893 4 6 -0.000208777 -0.000258295 -0.000135856 5 6 0.000665725 0.000230497 -0.000145982 6 6 -0.000514550 0.000704343 -0.000043089 7 1 0.000065521 0.000027713 -0.000065069 8 1 0.000004337 0.000160338 0.000158183 9 1 0.000136115 -0.000205203 0.000031150 10 1 -0.000003546 0.000008250 0.000047298 11 1 -0.000072766 0.000042864 0.000105621 12 1 0.000057887 -0.000031521 -0.000120726 13 1 -0.000035612 -0.000026851 -0.000105886 14 1 -0.000164827 -0.000060751 -0.000038709 15 1 0.000038910 -0.000248166 0.000108602 16 1 -0.000100363 -0.000087612 0.000003452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000704343 RMS 0.000220215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747621 RMS 0.000120878 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 8 9 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09762 0.00156 0.00765 0.01061 0.01344 Eigenvalues --- 0.01609 0.02232 0.02719 0.03278 0.03899 Eigenvalues --- 0.04000 0.04282 0.04623 0.04725 0.05225 Eigenvalues --- 0.05364 0.05613 0.05855 0.06666 0.07443 Eigenvalues --- 0.07712 0.09084 0.09320 0.10065 0.10405 Eigenvalues --- 0.11854 0.16262 0.20082 0.40048 0.40960 Eigenvalues --- 0.42281 0.46832 0.48046 0.48214 0.50122 Eigenvalues --- 0.50999 0.51700 0.54424 0.55702 0.57227 Eigenvalues --- 0.62703 0.75306 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D14 D15 1 -0.57359 -0.53098 0.20036 0.18780 0.18428 D21 D38 D39 R5 D22 1 -0.18044 -0.15428 -0.13400 0.13012 0.11990 RFO step: Lambda0=2.725925309D-07 Lambda=-1.49376380D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03204576 RMS(Int)= 0.00054975 Iteration 2 RMS(Cart)= 0.00068401 RMS(Int)= 0.00017973 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99719 -0.00009 0.00000 0.00794 0.00788 4.00508 R2 2.61065 0.00075 0.00000 0.00266 0.00272 2.61337 R3 2.07635 0.00004 0.00000 0.00035 0.00035 2.07669 R4 2.08035 0.00004 0.00000 -0.00008 -0.00008 2.08027 R5 2.61395 -0.00021 0.00000 -0.00182 -0.00194 2.61201 R6 2.07912 0.00001 0.00000 0.00026 0.00026 2.07938 R7 2.07816 0.00002 0.00000 -0.00017 -0.00017 2.07798 R8 4.01153 -0.00013 0.00000 -0.00386 -0.00389 4.00764 R9 2.07883 0.00000 0.00000 0.00039 0.00039 2.07922 R10 2.07799 -0.00001 0.00000 -0.00020 -0.00020 2.07779 R11 2.61219 -0.00048 0.00000 -0.00352 -0.00347 2.60873 R12 2.07664 0.00000 0.00000 0.00022 0.00022 2.07685 R13 2.07993 0.00002 0.00000 0.00007 0.00007 2.08000 R14 2.64069 0.00004 0.00000 0.00031 0.00042 2.64112 R15 2.08236 -0.00003 0.00000 -0.00011 -0.00011 2.08225 R16 2.08185 0.00005 0.00000 0.00037 0.00037 2.08222 A1 1.72671 -0.00010 0.00000 0.00934 0.00894 1.73565 A2 1.77554 0.00003 0.00000 -0.00143 -0.00116 1.77438 A3 1.55634 0.00003 0.00000 -0.00612 -0.00611 1.55023 A4 2.09642 0.00007 0.00000 -0.00230 -0.00224 2.09417 A5 2.11367 0.00001 0.00000 0.00304 0.00306 2.11672 A6 2.00327 -0.00006 0.00000 -0.00159 -0.00162 2.00165 A7 1.91403 -0.00002 0.00000 0.00595 0.00509 1.91913 A8 1.56607 -0.00001 0.00000 0.00775 0.00813 1.57420 A9 1.59971 0.00006 0.00000 -0.01366 -0.01331 1.58640 A10 2.09702 0.00002 0.00000 -0.00437 -0.00435 2.09267 A11 2.09157 -0.00003 0.00000 0.00468 0.00475 2.09633 A12 2.01177 0.00000 0.00000 -0.00056 -0.00057 2.01120 A13 1.92160 0.00013 0.00000 -0.00175 -0.00261 1.91899 A14 2.09315 -0.00007 0.00000 -0.00070 -0.00068 2.09246 A15 2.09599 0.00003 0.00000 0.00041 0.00044 2.09643 A16 1.58413 -0.00004 0.00000 -0.01449 -0.01418 1.56994 A17 1.57210 -0.00007 0.00000 0.01400 0.01436 1.58646 A18 2.01184 0.00003 0.00000 0.00139 0.00141 2.01325 A19 1.74093 0.00002 0.00000 -0.00709 -0.00742 1.73350 A20 1.77289 0.00003 0.00000 0.00098 0.00120 1.77409 A21 1.54604 -0.00001 0.00000 0.00472 0.00473 1.55077 A22 2.09334 -0.00009 0.00000 -0.00214 -0.00208 2.09126 A23 2.11718 0.00005 0.00000 0.00153 0.00153 2.11871 A24 2.00206 0.00003 0.00000 0.00151 0.00149 2.00355 A25 2.11622 0.00002 0.00000 0.00049 0.00038 2.11660 A26 2.08733 -0.00002 0.00000 0.00075 0.00078 2.08812 A27 2.06564 0.00001 0.00000 0.00026 0.00028 2.06592 A28 2.11304 -0.00004 0.00000 0.00124 0.00114 2.11417 A29 2.08950 0.00003 0.00000 -0.00160 -0.00157 2.08793 A30 2.06757 0.00000 0.00000 -0.00101 -0.00100 2.06657 D1 0.96036 -0.00016 0.00000 -0.06110 -0.06115 0.89921 D2 3.09176 -0.00016 0.00000 -0.06129 -0.06127 3.03049 D3 -1.17960 -0.00016 0.00000 -0.06174 -0.06177 -1.24138 D4 3.11518 -0.00011 0.00000 -0.06074 -0.06076 3.05442 D5 -1.03660 -0.00011 0.00000 -0.06093 -0.06088 -1.09749 D6 0.97522 -0.00010 0.00000 -0.06137 -0.06139 0.91383 D7 -1.15813 -0.00017 0.00000 -0.06385 -0.06386 -1.22199 D8 0.97327 -0.00016 0.00000 -0.06404 -0.06398 0.90929 D9 2.98509 -0.00016 0.00000 -0.06449 -0.06449 2.92060 D10 -1.05184 0.00008 0.00000 0.00979 0.01005 -1.04180 D11 1.91405 -0.00003 0.00000 0.00051 0.00064 1.91469 D12 -2.95800 0.00007 0.00000 0.00613 0.00630 -2.95170 D13 0.00789 -0.00003 0.00000 -0.00315 -0.00310 0.00479 D14 0.59678 0.00005 0.00000 0.00891 0.00897 0.60575 D15 -2.72052 -0.00005 0.00000 -0.00036 -0.00043 -2.72095 D16 -0.06368 0.00001 0.00000 0.06899 0.06900 0.00532 D17 1.73616 0.00001 0.00000 0.04916 0.04907 1.78523 D18 -1.84979 -0.00001 0.00000 0.05232 0.05243 -1.79736 D19 -1.83765 0.00003 0.00000 0.05741 0.05753 -1.78012 D20 -0.03781 0.00004 0.00000 0.03759 0.03760 -0.00021 D21 2.65942 0.00002 0.00000 0.04074 0.04096 2.70038 D22 1.74988 0.00005 0.00000 0.05820 0.05810 1.80798 D23 -2.73347 0.00006 0.00000 0.03837 0.03817 -2.69530 D24 -0.03623 0.00004 0.00000 0.04153 0.04152 0.00529 D25 -0.84976 -0.00018 0.00000 -0.05868 -0.05862 -0.90838 D26 -3.00546 -0.00010 0.00000 -0.05416 -0.05414 -3.05960 D27 1.27155 -0.00013 0.00000 -0.05678 -0.05677 1.21478 D28 -2.98648 -0.00012 0.00000 -0.05107 -0.05109 -3.03758 D29 1.14100 -0.00004 0.00000 -0.04656 -0.04661 1.09439 D30 -0.86518 -0.00007 0.00000 -0.04918 -0.04924 -0.91442 D31 1.28480 -0.00015 0.00000 -0.05256 -0.05249 1.23232 D32 -0.87089 -0.00007 0.00000 -0.04805 -0.04801 -0.91890 D33 -2.87708 -0.00010 0.00000 -0.05067 -0.05064 -2.92771 D34 1.03451 0.00002 0.00000 0.00794 0.00768 1.04219 D35 -1.92512 -0.00005 0.00000 -0.00178 -0.00192 -1.92704 D36 2.94582 0.00003 0.00000 0.00354 0.00339 2.94921 D37 -0.01381 -0.00004 0.00000 -0.00618 -0.00621 -0.02002 D38 -0.61144 0.00001 0.00000 0.00641 0.00635 -0.60508 D39 2.71212 -0.00006 0.00000 -0.00331 -0.00325 2.70887 D40 -0.00652 -0.00007 0.00000 0.00693 0.00692 0.00040 D41 -2.97456 0.00003 0.00000 0.01615 0.01627 -2.95829 D42 2.95531 0.00000 0.00000 0.01657 0.01645 2.97176 D43 -0.01274 0.00010 0.00000 0.02580 0.02580 0.01307 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.106582 0.001800 NO RMS Displacement 0.032026 0.001200 NO Predicted change in Energy=-8.055027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570751 -2.253526 0.743266 2 6 0 0.395812 -2.195375 -0.044824 3 6 0 0.843562 -0.888851 -0.099901 4 6 0 -0.651478 0.420255 0.640840 5 6 0 -1.717616 0.000718 -0.129264 6 6 0 -2.172917 -1.319745 -0.080119 7 1 0 1.545140 -0.517113 0.661811 8 1 0 0.742219 -2.860458 0.760447 9 1 0 0.062067 -2.703241 -0.961258 10 1 0 -0.196965 1.403596 0.455605 11 1 0 -2.118066 0.663765 -0.912941 12 1 0 -2.905056 -1.650172 -0.834371 13 1 0 -1.820083 -3.318815 0.640015 14 1 0 0.862568 -0.352151 -1.059345 15 1 0 -1.161280 -1.970242 1.725060 16 1 0 -0.477001 0.013556 1.648643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119396 0.000000 3 C 2.898650 1.382214 0.000000 4 C 2.829250 2.899736 2.120754 0.000000 5 C 2.421672 3.049022 2.711425 1.380479 0.000000 6 C 1.382937 2.714101 3.047163 2.421190 1.397618 7 H 3.567988 2.153335 1.100276 2.388352 3.396988 8 H 2.391337 1.100361 2.153533 3.566480 3.876688 9 H 2.402861 1.099621 2.155152 3.582191 3.342287 10 H 3.917215 3.681630 2.578099 1.099023 2.150004 11 H 3.398994 3.904855 3.441350 2.150445 1.101881 12 H 2.152521 3.437494 3.895021 3.397283 2.152354 13 H 1.098940 2.577075 3.680653 3.917433 3.409046 14 H 3.575706 2.155130 1.099518 2.404074 2.765306 15 H 1.100834 2.368060 2.918781 2.673931 2.762736 16 H 2.675006 2.917020 2.369733 1.100688 2.168004 6 7 8 9 10 6 C 0.000000 7 H 3.875387 0.000000 8 H 3.402700 2.479048 0.000000 9 H 2.772296 3.100486 1.857846 0.000000 10 H 3.407047 2.601263 4.376888 4.352092 0.000000 11 H 2.151956 4.158533 4.837521 4.011489 2.472023 12 H 1.101865 4.829765 4.160632 3.151012 4.280572 13 H 2.153919 4.378897 2.605761 2.546664 4.996967 14 H 3.333060 1.858896 3.101247 2.485568 2.549574 15 H 2.169153 3.250661 2.312201 3.041410 3.731514 16 H 2.764496 2.311818 3.245820 3.805675 1.853097 11 12 13 14 15 11 H 0.000000 12 H 2.445369 0.000000 13 H 4.285022 2.476964 0.000000 14 H 3.152411 3.991298 4.345749 0.000000 15 H 3.848699 3.113501 1.852024 3.803562 0.000000 16 H 3.110881 3.850818 3.731742 3.043252 2.099888 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 0.366423 1.419405 0.510944 2 6 0 -1.465856 0.674013 -0.249965 3 6 0 -1.447512 -0.708073 -0.254334 4 6 0 0.401178 -1.409631 0.512321 5 6 0 1.263636 -0.684360 -0.285095 6 6 0 1.247707 0.713166 -0.287229 7 1 0 -1.982796 -1.266000 0.528478 8 1 0 -2.015840 1.212816 0.536168 9 1 0 -1.322791 1.230577 -1.187480 10 1 0 0.304303 -2.494664 0.366820 11 1 0 1.863825 -1.202268 -1.050395 12 1 0 1.825680 1.242778 -1.061544 13 1 0 0.242453 2.501920 0.367898 14 1 0 -1.284860 -1.254691 -1.194383 15 1 0 0.076442 1.051082 1.506978 16 1 0 0.100129 -1.048673 1.507605 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765582 3.8557455 2.4524152 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 142.1859817222 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000730 -0.000160 -0.006614 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111665410992 A.U. after 14 cycles NFock= 13 Conv=0.21D-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 -0.000922045 0.000841539 -0.000637682 2 6 0.000146263 -0.000513894 -0.000093513 3 6 0.000287466 0.000240643 0.000145272 4 6 0.000698514 0.000788145 0.000532551 5 6 -0.001472234 -0.000361150 -0.000353062 6 6 0.001122425 -0.001208026 0.000650371 7 1 0.000121833 0.000123198 -0.000120068 8 1 -0.000078398 -0.000060894 -0.000016378 9 1 -0.000132305 0.000119477 0.000001070 10 1 0.000161826 0.000017873 0.000232561 11 1 0.000191391 -0.000099662 -0.000267574 12 1 -0.000127356 0.000067068 0.000216094 13 1 0.000045741 0.000054721 -0.000093692 14 1 -0.000018113 -0.000015315 0.000009215 15 1 -0.000057341 0.000139434 -0.000114532 16 1 0.000032331 -0.000133155 -0.000090635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472234 RMS 0.000452035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001460145 RMS 0.000234670 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 7 8 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09870 0.00173 0.00877 0.01073 0.01396 Eigenvalues --- 0.01675 0.02167 0.02799 0.03363 0.03940 Eigenvalues --- 0.04005 0.04292 0.04631 0.04723 0.05229 Eigenvalues --- 0.05374 0.05611 0.05858 0.06684 0.07453 Eigenvalues --- 0.07712 0.09089 0.09299 0.10060 0.10431 Eigenvalues --- 0.11930 0.16398 0.20276 0.40067 0.40971 Eigenvalues --- 0.42294 0.46838 0.48050 0.48254 0.50122 Eigenvalues --- 0.51116 0.51884 0.54426 0.55706 0.57599 Eigenvalues --- 0.62894 0.75583 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D14 D15 1 0.56818 0.53454 -0.19580 -0.18777 -0.18570 D21 D38 R5 D39 D22 1 0.18422 0.15231 -0.13028 0.12979 -0.11756 RFO step: Lambda0=9.958894055D-07 Lambda=-2.25003174D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373622 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00001017 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00508 0.00016 0.00000 0.00017 0.00017 4.00525 R2 2.61337 -0.00146 0.00000 -0.00200 -0.00199 2.61138 R3 2.07669 -0.00005 0.00000 -0.00011 -0.00011 2.07658 R4 2.08027 -0.00009 0.00000 -0.00013 -0.00013 2.08014 R5 2.61201 0.00049 0.00000 0.00125 0.00125 2.61326 R6 2.07938 0.00000 0.00000 -0.00029 -0.00029 2.07909 R7 2.07798 -0.00002 0.00000 0.00004 0.00004 2.07802 R8 4.00764 0.00019 0.00000 -0.00259 -0.00259 4.00506 R9 2.07922 0.00004 0.00000 -0.00011 -0.00011 2.07911 R10 2.07779 -0.00002 0.00000 0.00020 0.00020 2.07799 R11 2.60873 0.00126 0.00000 0.00240 0.00240 2.61112 R12 2.07685 0.00004 0.00000 -0.00026 -0.00026 2.07659 R13 2.08000 -0.00003 0.00000 0.00014 0.00014 2.08014 R14 2.64112 0.00004 0.00000 -0.00023 -0.00023 2.64089 R15 2.08225 0.00006 0.00000 -0.00006 -0.00006 2.08219 R16 2.08222 -0.00008 0.00000 -0.00008 -0.00008 2.08215 A1 1.73565 0.00011 0.00000 -0.00182 -0.00182 1.73383 A2 1.77438 -0.00007 0.00000 -0.00031 -0.00031 1.77408 A3 1.55023 -0.00003 0.00000 0.00064 0.00064 1.55087 A4 2.09417 -0.00010 0.00000 0.00028 0.00027 2.09445 A5 2.11672 0.00002 0.00000 -0.00059 -0.00059 2.11613 A6 2.00165 0.00009 0.00000 0.00095 0.00094 2.00259 A7 1.91913 0.00006 0.00000 -0.00022 -0.00023 1.91890 A8 1.57420 0.00003 0.00000 -0.00022 -0.00022 1.57398 A9 1.58640 -0.00016 0.00000 -0.00078 -0.00078 1.58562 A10 2.09267 -0.00001 0.00000 0.00166 0.00166 2.09433 A11 2.09633 0.00003 0.00000 -0.00182 -0.00182 2.09451 A12 2.01120 0.00001 0.00000 0.00074 0.00074 2.01193 A13 1.91899 -0.00013 0.00000 -0.00039 -0.00039 1.91860 A14 2.09246 0.00015 0.00000 0.00180 0.00180 2.09426 A15 2.09643 -0.00009 0.00000 -0.00181 -0.00181 2.09462 A16 1.56994 0.00000 0.00000 0.00372 0.00372 1.57366 A17 1.58646 0.00011 0.00000 -0.00053 -0.00053 1.58592 A18 2.01325 -0.00006 0.00000 -0.00120 -0.00121 2.01204 A19 1.73350 -0.00018 0.00000 0.00027 0.00027 1.73377 A20 1.77409 -0.00002 0.00000 -0.00006 -0.00006 1.77403 A21 1.55077 0.00003 0.00000 0.00046 0.00046 1.55123 A22 2.09126 0.00027 0.00000 0.00290 0.00289 2.09416 A23 2.11871 -0.00015 0.00000 -0.00241 -0.00241 2.11629 A24 2.00355 -0.00007 0.00000 -0.00091 -0.00091 2.00264 A25 2.11660 -0.00016 0.00000 -0.00155 -0.00156 2.11504 A26 2.08812 0.00009 0.00000 0.00011 0.00010 2.08822 A27 2.06592 0.00005 0.00000 0.00039 0.00038 2.06630 A28 2.11417 0.00033 0.00000 0.00069 0.00069 2.11486 A29 2.08793 -0.00016 0.00000 0.00034 0.00033 2.08827 A30 2.06657 -0.00015 0.00000 -0.00004 -0.00005 2.06652 D1 0.89921 0.00010 0.00000 0.00534 0.00534 0.90455 D2 3.03049 0.00012 0.00000 0.00700 0.00700 3.03750 D3 -1.24138 0.00013 0.00000 0.00773 0.00773 -1.23365 D4 3.05442 0.00000 0.00000 0.00489 0.00489 3.05931 D5 -1.09749 0.00002 0.00000 0.00655 0.00655 -1.09094 D6 0.91383 0.00003 0.00000 0.00727 0.00727 0.92110 D7 -1.22199 0.00008 0.00000 0.00597 0.00597 -1.21602 D8 0.90929 0.00010 0.00000 0.00763 0.00763 0.91692 D9 2.92060 0.00011 0.00000 0.00836 0.00836 2.92896 D10 -1.04180 -0.00007 0.00000 -0.00126 -0.00125 -1.04305 D11 1.91469 0.00006 0.00000 0.00503 0.00503 1.91972 D12 -2.95170 -0.00002 0.00000 0.00023 0.00023 -2.95146 D13 0.00479 0.00011 0.00000 0.00652 0.00652 0.01131 D14 0.60575 -0.00004 0.00000 -0.00175 -0.00175 0.60399 D15 -2.72095 0.00009 0.00000 0.00453 0.00453 -2.71642 D16 0.00532 0.00014 0.00000 -0.00492 -0.00492 0.00040 D17 1.78523 0.00013 0.00000 0.00037 0.00037 1.78560 D18 -1.79736 0.00013 0.00000 -0.00306 -0.00306 -1.80042 D19 -1.78012 0.00006 0.00000 -0.00532 -0.00531 -1.78543 D20 -0.00021 0.00005 0.00000 -0.00002 -0.00002 -0.00023 D21 2.70038 0.00005 0.00000 -0.00345 -0.00345 2.69693 D22 1.80798 -0.00002 0.00000 -0.00699 -0.00699 1.80099 D23 -2.69530 -0.00003 0.00000 -0.00169 -0.00169 -2.69699 D24 0.00529 -0.00003 0.00000 -0.00512 -0.00512 0.00017 D25 -0.90838 0.00022 0.00000 0.00309 0.00309 -0.90529 D26 -3.05960 -0.00001 0.00000 -0.00009 -0.00009 -3.05969 D27 1.21478 0.00006 0.00000 0.00074 0.00074 1.21552 D28 -3.03758 0.00008 0.00000 -0.00037 -0.00037 -3.03794 D29 1.09439 -0.00014 0.00000 -0.00355 -0.00355 1.09084 D30 -0.91442 -0.00008 0.00000 -0.00272 -0.00272 -0.91714 D31 1.23232 0.00014 0.00000 0.00078 0.00078 1.23309 D32 -0.91890 -0.00008 0.00000 -0.00241 -0.00241 -0.92131 D33 -2.92771 -0.00002 0.00000 -0.00157 -0.00157 -2.92929 D34 1.04219 -0.00001 0.00000 0.00128 0.00128 1.04347 D35 -1.92704 0.00012 0.00000 0.00836 0.00836 -1.91868 D36 2.94921 -0.00005 0.00000 0.00247 0.00247 2.95168 D37 -0.02002 0.00008 0.00000 0.00955 0.00955 -0.01047 D38 -0.60508 0.00009 0.00000 0.00107 0.00107 -0.60401 D39 2.70887 0.00022 0.00000 0.00815 0.00815 2.71703 D40 0.00040 0.00008 0.00000 -0.00051 -0.00051 -0.00010 D41 -2.95829 -0.00005 0.00000 -0.00676 -0.00676 -2.96505 D42 2.97176 -0.00004 0.00000 -0.00753 -0.00753 2.96424 D43 0.01307 -0.00017 0.00000 -0.01377 -0.01377 -0.00071 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.014582 0.001800 NO RMS Displacement 0.003737 0.001200 NO Predicted change in Energy=-1.076667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570540 -2.252817 0.744951 2 6 0 0.394888 -2.194408 -0.046188 3 6 0 0.844051 -0.887519 -0.097593 4 6 0 -0.651732 0.419957 0.640602 5 6 0 -1.717895 -0.000596 -0.131186 6 6 0 -2.172025 -1.321244 -0.079660 7 1 0 1.547470 -0.517395 0.663122 8 1 0 0.741159 -2.863920 0.755255 9 1 0 0.057728 -2.696560 -0.964544 10 1 0 -0.196195 1.403299 0.458754 11 1 0 -2.112856 0.658806 -0.920657 12 1 0 -2.907976 -1.652052 -0.829966 13 1 0 -1.819043 -3.318388 0.643261 14 1 0 0.864023 -0.350104 -1.056740 15 1 0 -1.160596 -1.966945 1.725717 16 1 0 -0.480306 0.012088 1.648538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119486 0.000000 3 C 2.898994 1.382876 0.000000 4 C 2.828218 2.898620 2.119385 0.000000 5 C 2.421121 3.046947 2.711334 1.381747 0.000000 6 C 1.381881 2.711564 3.047155 2.421125 1.397497 7 H 3.569366 2.154980 1.100217 2.390737 3.400091 8 H 2.391130 1.100209 2.155016 3.568912 3.877028 9 H 2.402194 1.099642 2.154654 3.576660 3.333998 10 H 3.916365 3.680739 2.576719 1.098884 2.152795 11 H 3.397927 3.897988 3.436838 2.151618 1.101849 12 H 2.151747 3.437640 3.898536 3.398003 2.152183 13 H 1.098880 2.576851 3.681040 3.916356 3.408481 14 H 3.576801 2.154707 1.099626 2.402390 2.764979 15 H 1.100763 2.368738 2.916887 2.670902 2.761377 16 H 2.671118 2.916621 2.369005 1.100763 2.167765 6 7 8 9 10 6 C 0.000000 7 H 3.877182 0.000000 8 H 3.400525 2.482903 0.000000 9 H 2.765197 3.101192 1.858169 0.000000 10 H 3.408362 2.602152 4.379007 4.347309 0.000000 11 H 2.152063 4.158100 4.833599 3.996479 2.476012 12 H 1.101825 4.834021 4.159054 3.147142 4.283658 13 H 2.153090 4.379426 2.602637 2.548328 4.996200 14 H 3.333975 1.858228 3.101240 2.482835 2.548569 15 H 2.167788 3.250220 2.315823 3.042064 3.727441 16 H 2.761585 2.315874 3.249823 3.801900 1.852505 11 12 13 14 15 11 H 0.000000 12 H 2.445507 0.000000 13 H 4.283718 2.476459 0.000000 14 H 3.146145 3.996808 4.347362 0.000000 15 H 3.847683 3.111914 1.852475 3.802016 0.000000 16 H 3.111949 3.847847 3.727582 3.042521 2.094116 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 0.385159 1.413881 0.512229 2 6 0 -1.455521 0.692658 -0.251942 3 6 0 -1.456735 -0.690218 -0.252208 4 6 0 0.382481 -1.414335 0.512470 5 6 0 1.254362 -0.699899 -0.286673 6 6 0 1.255814 0.697597 -0.286827 7 1 0 -2.001821 -1.239871 0.529612 8 1 0 -1.999795 1.243031 0.529924 9 1 0 -1.299785 1.242634 -1.191349 10 1 0 0.270280 -2.498238 0.370658 11 1 0 1.841424 -1.224498 -1.057533 12 1 0 1.844426 1.221007 -1.057279 13 1 0 0.274722 2.497959 0.370401 14 1 0 -1.301818 -1.240200 -1.191728 15 1 0 0.090478 1.047092 1.507371 16 1 0 0.088527 -1.047023 1.507634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767042 3.8578947 2.4541493 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 142.1993844127 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000071 0.000018 0.006516 Ang= 0.75 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) = 0.111654687558 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 -0.000080816 0.000026983 -0.000013860 2 6 0.000053332 0.000006032 -0.000046893 3 6 0.000010574 -0.000047682 0.000019057 4 6 0.000014295 0.000104504 0.000051280 5 6 -0.000046589 -0.000018815 -0.000072167 6 6 0.000024362 -0.000082878 0.000067338 7 1 0.000002417 0.000002165 -0.000003240 8 1 -0.000012966 0.000006123 0.000011927 9 1 -0.000008342 -0.000000249 0.000004467 10 1 0.000028736 0.000002149 0.000003887 11 1 -0.000012737 0.000005429 0.000009937 12 1 0.000009713 0.000001325 -0.000012405 13 1 0.000005963 -0.000000567 -0.000010704 14 1 -0.000007116 0.000005975 0.000001955 15 1 0.000008711 -0.000003098 -0.000002508 16 1 0.000010464 -0.000007394 -0.000008073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104504 RMS 0.000032650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092773 RMS 0.000016408 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 7 8 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09934 0.00165 0.00888 0.01176 0.01351 Eigenvalues --- 0.01677 0.02154 0.02786 0.03292 0.03885 Eigenvalues --- 0.04006 0.04277 0.04591 0.04712 0.05198 Eigenvalues --- 0.05371 0.05599 0.05864 0.06674 0.07372 Eigenvalues --- 0.07678 0.09117 0.09280 0.10045 0.10441 Eigenvalues --- 0.11905 0.16571 0.20332 0.40052 0.40963 Eigenvalues --- 0.42211 0.46838 0.48048 0.48274 0.50122 Eigenvalues --- 0.51110 0.52050 0.54407 0.55706 0.57927 Eigenvalues --- 0.62847 0.75540 Eigenvectors required to have negative eigenvalues: R1 R8 D23 D14 D15 1 0.56457 0.54278 -0.20153 -0.18282 -0.17822 D21 D38 D39 R5 D22 1 0.17711 0.14991 0.13670 -0.13242 -0.12008 RFO step: Lambda0=3.948815925D-08 Lambda=-1.04393855D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023398 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00525 0.00003 0.00000 -0.00057 -0.00057 4.00468 R2 2.61138 -0.00006 0.00000 -0.00008 -0.00008 2.61130 R3 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R4 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 R5 2.61326 -0.00001 0.00000 0.00007 0.00007 2.61333 R6 2.07909 0.00000 0.00000 0.00002 0.00002 2.07912 R7 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R8 4.00506 0.00003 0.00000 -0.00024 -0.00024 4.00482 R9 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R10 2.07799 0.00000 0.00000 0.00001 0.00001 2.07800 R11 2.61112 0.00009 0.00000 0.00024 0.00024 2.61137 R12 2.07659 0.00001 0.00000 0.00001 0.00001 2.07660 R13 2.08014 0.00000 0.00000 -0.00001 -0.00001 2.08013 R14 2.64089 0.00005 0.00000 -0.00003 -0.00003 2.64086 R15 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08219 R16 2.08215 0.00000 0.00000 0.00002 0.00002 2.08217 A1 1.73383 -0.00001 0.00000 0.00005 0.00005 1.73388 A2 1.77408 0.00000 0.00000 -0.00010 -0.00010 1.77398 A3 1.55087 0.00000 0.00000 0.00021 0.00021 1.55108 A4 2.09445 0.00000 0.00000 -0.00011 -0.00011 2.09434 A5 2.11613 0.00001 0.00000 -0.00002 -0.00002 2.11611 A6 2.00259 0.00000 0.00000 0.00007 0.00007 2.00266 A7 1.91890 0.00001 0.00000 0.00007 0.00007 1.91897 A8 1.57398 -0.00001 0.00000 0.00001 0.00001 1.57398 A9 1.58562 -0.00001 0.00000 0.00012 0.00012 1.58574 A10 2.09433 0.00000 0.00000 -0.00017 -0.00017 2.09416 A11 2.09451 0.00000 0.00000 0.00008 0.00008 2.09459 A12 2.01193 0.00000 0.00000 0.00001 0.00001 2.01195 A13 1.91860 0.00002 0.00000 0.00014 0.00014 1.91874 A14 2.09426 0.00001 0.00000 -0.00005 -0.00005 2.09421 A15 2.09462 -0.00001 0.00000 0.00001 0.00001 2.09463 A16 1.57366 -0.00001 0.00000 0.00005 0.00005 1.57371 A17 1.58592 -0.00001 0.00000 0.00000 0.00000 1.58592 A18 2.01204 0.00000 0.00000 -0.00004 -0.00004 2.01200 A19 1.73377 -0.00003 0.00000 0.00002 0.00002 1.73379 A20 1.77403 0.00000 0.00000 -0.00010 -0.00010 1.77393 A21 1.55123 0.00000 0.00000 -0.00013 -0.00013 1.55111 A22 2.09416 0.00003 0.00000 0.00020 0.00020 2.09436 A23 2.11629 -0.00001 0.00000 -0.00014 -0.00014 2.11616 A24 2.00264 -0.00001 0.00000 0.00001 0.00001 2.00265 A25 2.11504 -0.00001 0.00000 0.00007 0.00007 2.11511 A26 2.08822 0.00001 0.00000 -0.00006 -0.00006 2.08816 A27 2.06630 0.00000 0.00000 0.00002 0.00002 2.06633 A28 2.11486 0.00003 0.00000 0.00017 0.00017 2.11503 A29 2.08827 -0.00001 0.00000 -0.00001 -0.00001 2.08826 A30 2.06652 -0.00002 0.00000 -0.00018 -0.00018 2.06634 D1 0.90455 0.00000 0.00000 -0.00004 -0.00004 0.90451 D2 3.03750 0.00000 0.00000 -0.00021 -0.00021 3.03728 D3 -1.23365 0.00000 0.00000 -0.00020 -0.00020 -1.23385 D4 3.05931 0.00000 0.00000 -0.00018 -0.00018 3.05913 D5 -1.09094 0.00000 0.00000 -0.00034 -0.00034 -1.09128 D6 0.92110 0.00000 0.00000 -0.00033 -0.00033 0.92077 D7 -1.21602 0.00000 0.00000 -0.00007 -0.00007 -1.21609 D8 0.91692 0.00000 0.00000 -0.00023 -0.00023 0.91668 D9 2.92896 0.00000 0.00000 -0.00022 -0.00022 2.92874 D10 -1.04305 0.00001 0.00000 0.00009 0.00009 -1.04296 D11 1.91972 0.00000 0.00000 -0.00009 -0.00009 1.91963 D12 -2.95146 0.00001 0.00000 0.00021 0.00021 -2.95125 D13 0.01131 0.00000 0.00000 0.00003 0.00003 0.01134 D14 0.60399 0.00000 0.00000 0.00037 0.00037 0.60436 D15 -2.71642 -0.00001 0.00000 0.00019 0.00019 -2.71623 D16 0.00040 0.00000 0.00000 -0.00015 -0.00015 0.00025 D17 1.78560 0.00001 0.00000 -0.00001 -0.00001 1.78559 D18 -1.80042 0.00000 0.00000 -0.00025 -0.00025 -1.80067 D19 -1.78543 0.00001 0.00000 -0.00012 -0.00012 -1.78555 D20 -0.00023 0.00001 0.00000 0.00002 0.00002 -0.00022 D21 2.69693 0.00001 0.00000 -0.00022 -0.00022 2.69671 D22 1.80099 0.00000 0.00000 0.00009 0.00009 1.80108 D23 -2.69699 0.00000 0.00000 0.00022 0.00022 -2.69677 D24 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00015 D25 -0.90529 0.00002 0.00000 0.00039 0.00039 -0.90490 D26 -3.05969 0.00000 0.00000 0.00020 0.00020 -3.05949 D27 1.21552 0.00001 0.00000 0.00023 0.00023 1.21574 D28 -3.03794 0.00001 0.00000 0.00039 0.00039 -3.03755 D29 1.09084 -0.00001 0.00000 0.00020 0.00020 1.09104 D30 -0.91714 0.00000 0.00000 0.00023 0.00023 -0.91691 D31 1.23309 0.00001 0.00000 0.00043 0.00043 1.23353 D32 -0.92131 -0.00001 0.00000 0.00025 0.00025 -0.92106 D33 -2.92929 0.00000 0.00000 0.00027 0.00027 -2.92901 D34 1.04347 -0.00001 0.00000 -0.00037 -0.00037 1.04310 D35 -1.91868 -0.00001 0.00000 -0.00064 -0.00064 -1.91932 D36 2.95168 -0.00002 0.00000 -0.00041 -0.00041 2.95127 D37 -0.01047 -0.00002 0.00000 -0.00068 -0.00068 -0.01116 D38 -0.60401 0.00001 0.00000 -0.00021 -0.00021 -0.60421 D39 2.71703 0.00001 0.00000 -0.00048 -0.00048 2.71655 D40 -0.00010 0.00000 0.00000 0.00009 0.00009 -0.00002 D41 -2.96505 0.00001 0.00000 0.00025 0.00025 -2.96480 D42 2.96424 0.00000 0.00000 0.00035 0.00035 2.96459 D43 -0.00071 0.00001 0.00000 0.00051 0.00051 -0.00019 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000962 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-3.245310D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1195 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3819 -DE/DX = -0.0001 ! ! R3 R(1,13) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1008 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3829 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0996 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1194 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3817 -DE/DX = 0.0001 ! ! R12 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1008 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3975 -DE/DX = 0.0001 ! ! R15 R(5,11) 1.1018 -DE/DX = 0.0 ! ! R16 R(6,12) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.3409 -DE/DX = 0.0 ! ! A2 A(2,1,13) 101.6472 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.8582 -DE/DX = 0.0 ! ! A4 A(6,1,13) 120.0031 -DE/DX = 0.0 ! ! A5 A(6,1,15) 121.2454 -DE/DX = 0.0 ! ! A6 A(13,1,15) 114.7401 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9448 -DE/DX = 0.0 ! ! A8 A(1,2,8) 90.1821 -DE/DX = 0.0 ! ! A9 A(1,2,9) 90.8494 -DE/DX = 0.0 ! ! A10 A(3,2,8) 119.9964 -DE/DX = 0.0 ! ! A11 A(3,2,9) 120.0067 -DE/DX = 0.0 ! ! A12 A(8,2,9) 115.2753 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.9276 -DE/DX = 0.0 ! ! A14 A(2,3,7) 119.9924 -DE/DX = 0.0 ! ! A15 A(2,3,14) 120.0128 -DE/DX = 0.0 ! ! A16 A(4,3,7) 90.1641 -DE/DX = 0.0 ! ! A17 A(4,3,14) 90.8667 -DE/DX = 0.0 ! ! A18 A(7,3,14) 115.2816 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.3378 -DE/DX = 0.0 ! ! A20 A(3,4,10) 101.6445 -DE/DX = 0.0 ! ! A21 A(3,4,16) 88.879 -DE/DX = 0.0 ! ! A22 A(5,4,10) 119.9864 -DE/DX = 0.0 ! ! A23 A(5,4,16) 121.2548 -DE/DX = 0.0 ! ! A24 A(10,4,16) 114.7427 -DE/DX = 0.0 ! ! A25 A(4,5,6) 121.1829 -DE/DX = 0.0 ! ! A26 A(4,5,11) 119.6462 -DE/DX = 0.0 ! ! A27 A(6,5,11) 118.3904 -DE/DX = 0.0 ! ! A28 A(1,6,5) 121.1728 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.6489 -DE/DX = 0.0 ! ! A30 A(5,6,12) 118.4031 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 51.8272 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 174.0357 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -70.6829 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 175.2853 -DE/DX = 0.0 ! ! D5 D(13,1,2,8) -62.5062 -DE/DX = 0.0 ! ! D6 D(13,1,2,9) 52.7752 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -69.673 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 52.5354 -DE/DX = 0.0 ! ! D9 D(15,1,2,9) 167.8169 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.7625 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 109.992 -DE/DX = 0.0 ! ! D12 D(13,1,6,5) -169.1064 -DE/DX = 0.0 ! ! D13 D(13,1,6,12) 0.6481 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) 34.6063 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) -155.6392 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.023 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 102.3074 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -103.1565 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.2977 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) -0.0132 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 154.5228 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 103.1892 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -154.5264 -DE/DX = 0.0 ! ! D24 D(9,2,3,14) 0.0097 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -51.8691 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -175.3072 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) 69.6441 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -174.0614 -DE/DX = 0.0 ! ! D29 D(7,3,4,10) 62.5005 -DE/DX = 0.0 ! ! D30 D(7,3,4,16) -52.5482 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 70.6511 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -52.787 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) -167.8357 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.7864 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -109.9323 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 169.1186 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) -0.6001 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) -34.6071 -DE/DX = 0.0 ! ! D39 D(16,4,5,11) 155.6742 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.006 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -169.8847 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) 169.8383 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.0404 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.570540 -2.252817 0.744951 2 6 0 0.394888 -2.194408 -0.046188 3 6 0 0.844051 -0.887519 -0.097593 4 6 0 -0.651732 0.419957 0.640602 5 6 0 -1.717895 -0.000596 -0.131186 6 6 0 -2.172025 -1.321244 -0.079660 7 1 0 1.547470 -0.517395 0.663122 8 1 0 0.741159 -2.863920 0.755255 9 1 0 0.057728 -2.696560 -0.964544 10 1 0 -0.196195 1.403299 0.458754 11 1 0 -2.112856 0.658806 -0.920657 12 1 0 -2.907976 -1.652052 -0.829966 13 1 0 -1.819043 -3.318388 0.643261 14 1 0 0.864023 -0.350104 -1.056740 15 1 0 -1.160596 -1.966945 1.725717 16 1 0 -0.480306 0.012088 1.648538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119486 0.000000 3 C 2.898994 1.382876 0.000000 4 C 2.828218 2.898620 2.119385 0.000000 5 C 2.421121 3.046947 2.711334 1.381747 0.000000 6 C 1.381881 2.711564 3.047155 2.421125 1.397497 7 H 3.569366 2.154980 1.100217 2.390737 3.400091 8 H 2.391130 1.100209 2.155016 3.568912 3.877028 9 H 2.402194 1.099642 2.154654 3.576660 3.333998 10 H 3.916365 3.680739 2.576719 1.098884 2.152795 11 H 3.397927 3.897988 3.436838 2.151618 1.101849 12 H 2.151747 3.437640 3.898536 3.398003 2.152183 13 H 1.098880 2.576851 3.681040 3.916356 3.408481 14 H 3.576801 2.154707 1.099626 2.402390 2.764979 15 H 1.100763 2.368738 2.916887 2.670902 2.761377 16 H 2.671118 2.916621 2.369005 1.100763 2.167765 6 7 8 9 10 6 C 0.000000 7 H 3.877182 0.000000 8 H 3.400525 2.482903 0.000000 9 H 2.765197 3.101192 1.858169 0.000000 10 H 3.408362 2.602152 4.379007 4.347309 0.000000 11 H 2.152063 4.158100 4.833599 3.996479 2.476012 12 H 1.101825 4.834021 4.159054 3.147142 4.283658 13 H 2.153090 4.379426 2.602637 2.548328 4.996200 14 H 3.333975 1.858228 3.101240 2.482835 2.548569 15 H 2.167788 3.250220 2.315823 3.042064 3.727441 16 H 2.761585 2.315874 3.249823 3.801900 1.852505 11 12 13 14 15 11 H 0.000000 12 H 2.445507 0.000000 13 H 4.283718 2.476459 0.000000 14 H 3.146145 3.996808 4.347362 0.000000 15 H 3.847683 3.111914 1.852475 3.802016 0.000000 16 H 3.111949 3.847847 3.727582 3.042521 2.094116 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 0.385159 1.413881 0.512229 2 6 0 -1.455521 0.692658 -0.251942 3 6 0 -1.456735 -0.690218 -0.252208 4 6 0 0.382481 -1.414335 0.512470 5 6 0 1.254362 -0.699899 -0.286673 6 6 0 1.255814 0.697597 -0.286827 7 1 0 -2.001821 -1.239871 0.529612 8 1 0 -1.999795 1.243031 0.529924 9 1 0 -1.299785 1.242634 -1.191349 10 1 0 0.270280 -2.498238 0.370658 11 1 0 1.841424 -1.224498 -1.057533 12 1 0 1.844426 1.221007 -1.057279 13 1 0 0.274722 2.497959 0.370401 14 1 0 -1.301818 -1.240200 -1.191728 15 1 0 0.090478 1.047092 1.507371 16 1 0 0.088527 -1.047023 1.507634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767042 3.8578947 2.4541493 ********************************************************************** 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 -- -1.36477 -1.17082 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58400 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49729 -0.46890 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212175 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212112 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169154 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165107 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165127 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 0.895368 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895373 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897638 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878544 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878519 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 0.897615 0.000000 0.000000 0.000000 14 H 0.000000 0.891983 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.890057 Mulliken charges: 1 1 C -0.169158 2 C -0.212175 3 C -0.212112 4 C -0.169154 5 C -0.165107 6 C -0.165127 7 H 0.104632 8 H 0.104627 9 H 0.108000 10 H 0.102362 11 H 0.121456 12 H 0.121481 13 H 0.102385 14 H 0.108017 15 H 0.109931 16 H 0.109943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043158 2 C 0.000452 3 C 0.000536 4 C 0.043151 5 C -0.043651 6 C -0.043646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5457 Y= 0.0004 Z= 0.1268 Tot= 0.5602 N-N= 1.421993844127D+02 E-N=-2.403663221952D+02 KE=-2.140089497494D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RAM1|ZDO|C6H10|AS12713|16-Nov-2015| 0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-1.5705400273,-2.2528168678,0.74 49507322|C,0.39488819,-2.1944077773,-0.0461875612|C,0.8440509191,-0.88 75194839,-0.0975929953|C,-0.6517320159,0.4199568343,0.6406015614|C,-1. 7178954126,-0.0005963181,-0.1311862025|C,-2.1720251485,-1.3212436691,- 0.0796596069|H,1.5474700486,-0.5173945941,0.6631221114|H,0.7411587546, -2.8639198395,0.7552545074|H,0.057727721,-2.6965596981,-0.9645438598|H ,-0.1961946365,1.4032991863,0.458754021|H,-2.1128561173,0.6588062544,- 0.9206571752|H,-2.9079759,-1.6520520634,-0.8299662444|H,-1.8190432432, -3.3183880275,0.6432608193|H,0.8640229577,-0.3501037836,-1.056740137|H ,-1.1605963633,-1.9669451282,1.7257172806|H,-0.4803061666,0.0120875356 ,1.6485377389||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=6. 064e-009|RMSF=3.265e-005|Dipole=0.2036736,-0.0680207,0.0497444|PG=C01 [X(C6H10)]||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 15:33:34 2015. 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=2,75=-5,116=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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5705400273,-2.2528168678,0.7449507322 C,0,0.39488819,-2.1944077773,-0.0461875612 C,0,0.8440509191,-0.8875194839,-0.0975929953 C,0,-0.6517320159,0.4199568343,0.6406015614 C,0,-1.7178954126,-0.0005963181,-0.1311862025 C,0,-2.1720251485,-1.3212436691,-0.0796596069 H,0,1.5474700486,-0.5173945941,0.6631221114 H,0,0.7411587546,-2.8639198395,0.7552545074 H,0,0.057727721,-2.6965596981,-0.9645438598 H,0,-0.1961946365,1.4032991863,0.458754021 H,0,-2.1128561173,0.6588062544,-0.9206571752 H,0,-2.9079759,-1.6520520634,-0.8299662444 H,0,-1.8190432432,-3.3183880275,0.6432608193 H,0,0.8640229577,-0.3501037836,-1.056740137 H,0,-1.1605963633,-1.9669451282,1.7257172806 H,0,-0.4803061666,0.0120875356,1.6485377389 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1195 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1008 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3829 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.1194 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3817 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R13 R(4,16) 1.1008 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3975 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.1018 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.1018 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.3409 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 101.6472 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 88.8582 calculate D2E/DX2 analytically ! ! A4 A(6,1,13) 120.0031 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 121.2454 calculate D2E/DX2 analytically ! ! A6 A(13,1,15) 114.7401 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.9448 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 90.1821 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 90.8494 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 119.9964 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 120.0067 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 115.2753 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.9276 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 119.9924 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 120.0128 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 90.1641 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 90.8667 calculate D2E/DX2 analytically ! ! A18 A(7,3,14) 115.2816 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 99.3378 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 101.6445 calculate D2E/DX2 analytically ! ! A21 A(3,4,16) 88.879 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 119.9864 calculate D2E/DX2 analytically ! ! A23 A(5,4,16) 121.2548 calculate D2E/DX2 analytically ! ! A24 A(10,4,16) 114.7427 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 121.1829 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 119.6462 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 118.3904 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 121.1728 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 119.6489 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 118.4031 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 51.8272 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 174.0357 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -70.6829 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) 175.2853 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,8) -62.5062 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,9) 52.7752 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -69.673 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 52.5354 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,9) 167.8169 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -59.7625 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 109.992 calculate D2E/DX2 analytically ! ! D12 D(13,1,6,5) -169.1064 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,12) 0.6481 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,5) 34.6063 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,12) -155.6392 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.023 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 102.3074 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) -103.1565 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -102.2977 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,7) -0.0132 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 154.5228 calculate D2E/DX2 analytically ! ! D22 D(9,2,3,4) 103.1892 calculate D2E/DX2 analytically ! ! D23 D(9,2,3,7) -154.5264 calculate D2E/DX2 analytically ! ! D24 D(9,2,3,14) 0.0097 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -51.8691 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -175.3072 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) 69.6441 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,5) -174.0614 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,10) 62.5005 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,16) -52.5482 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 70.6511 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -52.787 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) -167.8357 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 59.7864 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -109.9323 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) 169.1186 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) -0.6001 calculate D2E/DX2 analytically ! ! D38 D(16,4,5,6) -34.6071 calculate D2E/DX2 analytically ! ! D39 D(16,4,5,11) 155.6742 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -0.006 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) -169.8847 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) 169.8383 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) -0.0404 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 -1.570540 -2.252817 0.744951 2 6 0 0.394888 -2.194408 -0.046188 3 6 0 0.844051 -0.887519 -0.097593 4 6 0 -0.651732 0.419957 0.640602 5 6 0 -1.717895 -0.000596 -0.131186 6 6 0 -2.172025 -1.321244 -0.079660 7 1 0 1.547470 -0.517395 0.663122 8 1 0 0.741159 -2.863920 0.755255 9 1 0 0.057728 -2.696560 -0.964544 10 1 0 -0.196195 1.403299 0.458754 11 1 0 -2.112856 0.658806 -0.920657 12 1 0 -2.907976 -1.652052 -0.829966 13 1 0 -1.819043 -3.318388 0.643261 14 1 0 0.864023 -0.350104 -1.056740 15 1 0 -1.160596 -1.966945 1.725717 16 1 0 -0.480306 0.012088 1.648538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119486 0.000000 3 C 2.898994 1.382876 0.000000 4 C 2.828218 2.898620 2.119385 0.000000 5 C 2.421121 3.046947 2.711334 1.381747 0.000000 6 C 1.381881 2.711564 3.047155 2.421125 1.397497 7 H 3.569366 2.154980 1.100217 2.390737 3.400091 8 H 2.391130 1.100209 2.155016 3.568912 3.877028 9 H 2.402194 1.099642 2.154654 3.576660 3.333998 10 H 3.916365 3.680739 2.576719 1.098884 2.152795 11 H 3.397927 3.897988 3.436838 2.151618 1.101849 12 H 2.151747 3.437640 3.898536 3.398003 2.152183 13 H 1.098880 2.576851 3.681040 3.916356 3.408481 14 H 3.576801 2.154707 1.099626 2.402390 2.764979 15 H 1.100763 2.368738 2.916887 2.670902 2.761377 16 H 2.671118 2.916621 2.369005 1.100763 2.167765 6 7 8 9 10 6 C 0.000000 7 H 3.877182 0.000000 8 H 3.400525 2.482903 0.000000 9 H 2.765197 3.101192 1.858169 0.000000 10 H 3.408362 2.602152 4.379007 4.347309 0.000000 11 H 2.152063 4.158100 4.833599 3.996479 2.476012 12 H 1.101825 4.834021 4.159054 3.147142 4.283658 13 H 2.153090 4.379426 2.602637 2.548328 4.996200 14 H 3.333975 1.858228 3.101240 2.482835 2.548569 15 H 2.167788 3.250220 2.315823 3.042064 3.727441 16 H 2.761585 2.315874 3.249823 3.801900 1.852505 11 12 13 14 15 11 H 0.000000 12 H 2.445507 0.000000 13 H 4.283718 2.476459 0.000000 14 H 3.146145 3.996808 4.347362 0.000000 15 H 3.847683 3.111914 1.852475 3.802016 0.000000 16 H 3.111949 3.847847 3.727582 3.042521 2.094116 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 0.385159 1.413881 0.512229 2 6 0 -1.455521 0.692658 -0.251942 3 6 0 -1.456735 -0.690218 -0.252208 4 6 0 0.382481 -1.414335 0.512470 5 6 0 1.254362 -0.699899 -0.286673 6 6 0 1.255814 0.697597 -0.286827 7 1 0 -2.001821 -1.239871 0.529612 8 1 0 -1.999795 1.243031 0.529924 9 1 0 -1.299785 1.242634 -1.191349 10 1 0 0.270280 -2.498238 0.370658 11 1 0 1.841424 -1.224498 -1.057533 12 1 0 1.844426 1.221007 -1.057279 13 1 0 0.274722 2.497959 0.370401 14 1 0 -1.301818 -1.240200 -1.191728 15 1 0 0.090478 1.047092 1.507371 16 1 0 0.088527 -1.047023 1.507634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767042 3.8578947 2.4541493 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 142.1993844127 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:\3rd Year Comp\Diels-Alder\DA_butaethene_optfreq_SE_AM1_2.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) = 0.111654687558 A.U. after 2 cycles NFock= 1 Conv=0.45D-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=8.27D-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=9.15D-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=3.41D-08 Max=2.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.34D-09 Max=3.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 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 -- -1.36477 -1.17082 -1.10551 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58400 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49729 -0.46890 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.212175 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212112 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169154 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.165107 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165127 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 0.895368 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895373 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897638 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878544 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878519 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 0.897615 0.000000 0.000000 0.000000 14 H 0.000000 0.891983 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.890057 Mulliken charges: 1 1 C -0.169158 2 C -0.212175 3 C -0.212112 4 C -0.169154 5 C -0.165107 6 C -0.165127 7 H 0.104632 8 H 0.104627 9 H 0.108000 10 H 0.102362 11 H 0.121456 12 H 0.121481 13 H 0.102385 14 H 0.108017 15 H 0.109931 16 H 0.109943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043158 2 C 0.000452 3 C 0.000536 4 C 0.043151 5 C -0.043651 6 C -0.043646 APT charges: 1 1 C -0.032827 2 C -0.129173 3 C -0.129100 4 C -0.032815 5 C -0.168982 6 C -0.168958 7 H 0.064671 8 H 0.064648 9 H 0.052448 10 H 0.067326 11 H 0.101519 12 H 0.101564 13 H 0.067350 14 H 0.052466 15 H 0.044901 16 H 0.044924 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079425 2 C -0.012077 3 C -0.011964 4 C 0.079434 5 C -0.067463 6 C -0.067395 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5457 Y= 0.0004 Z= 0.1268 Tot= 0.5602 N-N= 1.421993844127D+02 E-N=-2.403663221946D+02 KE=-2.140089497491D+01 Exact polarizability: 66.750 0.010 74.358 -8.402 0.010 41.029 Approx polarizability: 55.334 0.011 63.265 -7.312 0.009 28.366 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -955.6629 -5.1081 -3.5403 -1.3290 -0.0032 0.0122 Low frequencies --- 0.1019 147.2300 246.6683 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3318689 1.4055135 1.2374406 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.6629 147.2300 246.6683 Red. masses -- 6.2280 1.9527 4.8540 Frc consts -- 3.3512 0.0249 0.1740 IR Inten -- 5.6431 0.2691 0.3398 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 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.02 0.23 0.03 3 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 4 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 5 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 6 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 7 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 8 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 9 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 10 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 11 1 -0.12 0.05 -0.13 0.02 -0.09 0.11 0.22 -0.03 0.09 12 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 13 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 14 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.20 0.27 -0.02 15 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 16 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.3302 389.7865 421.9771 Red. masses -- 2.8236 2.8260 2.0643 Frc consts -- 0.1234 0.2530 0.2166 IR Inten -- 0.4657 0.0431 2.4980 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 0.13 0.00 -0.07 0.09 0.00 0.02 0.12 -0.02 0.02 3 6 0.13 0.00 -0.07 0.09 0.00 0.02 -0.12 -0.02 -0.02 4 6 0.03 0.03 0.16 0.01 -0.24 -0.05 -0.04 0.00 -0.05 5 6 -0.17 0.00 -0.09 -0.10 0.00 0.06 0.11 0.03 0.12 6 6 -0.17 0.00 -0.08 -0.10 0.00 0.06 -0.11 0.03 -0.12 7 1 0.03 -0.01 -0.14 0.07 0.01 0.01 -0.17 0.04 -0.02 8 1 0.03 0.01 -0.14 0.07 -0.01 0.01 0.17 0.04 0.02 9 1 0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 0.02 10 1 0.05 0.01 0.29 0.08 -0.21 -0.33 0.09 -0.01 -0.07 11 1 -0.38 -0.02 -0.23 -0.11 0.12 -0.04 0.39 -0.01 0.35 12 1 -0.38 0.02 -0.23 -0.11 -0.12 -0.04 -0.39 0.00 -0.35 13 1 0.05 -0.01 0.29 0.08 0.21 -0.33 -0.09 -0.01 0.07 14 1 0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 -0.02 15 1 0.12 -0.12 0.14 -0.01 0.47 0.02 0.28 -0.02 0.12 16 1 0.12 0.12 0.14 -0.02 -0.47 0.02 -0.28 -0.02 -0.12 7 8 9 A A A Frequencies -- 506.0439 629.6317 685.2876 Red. masses -- 3.5552 2.0822 1.0989 Frc consts -- 0.5364 0.4863 0.3041 IR Inten -- 0.8495 0.5508 1.2950 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 0.01 -0.07 -0.07 0.00 0.00 -0.01 2 6 -0.26 0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 3 6 0.26 0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 4 6 -0.13 0.00 -0.08 -0.02 -0.07 0.07 0.00 0.00 -0.01 5 6 0.07 -0.02 0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 6 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 7 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 8 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 9 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 10 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 11 1 0.25 -0.07 0.25 -0.24 0.03 0.06 0.03 0.00 0.00 12 1 -0.25 -0.06 -0.25 0.24 0.03 -0.06 0.03 0.00 0.00 13 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 14 1 0.24 0.02 0.10 0.03 0.01 0.00 0.48 0.11 0.06 15 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 16 1 -0.02 -0.18 0.02 -0.09 -0.48 0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.3437 816.6000 876.2162 Red. masses -- 1.1436 1.2525 1.0230 Frc consts -- 0.3584 0.4921 0.4627 IR Inten -- 20.2711 0.3648 0.3651 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 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 3 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 4 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 5 6 0.05 0.00 0.04 0.07 -0.02 0.02 0.01 0.00 0.00 6 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 7 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 8 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 9 1 0.01 -0.01 -0.02 0.04 0.02 0.04 0.09 0.42 0.26 10 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 11 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 12 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 13 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 14 1 0.01 0.01 -0.02 -0.04 0.02 -0.03 0.09 -0.42 0.26 15 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 16 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 13 14 15 A A A Frequencies -- 916.1905 923.2305 938.4422 Red. masses -- 1.2143 1.1527 1.0716 Frc consts -- 0.6005 0.5789 0.5560 IR Inten -- 2.1636 29.3551 0.9490 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 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 3 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 4 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 5 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 6 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 7 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 8 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 9 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 10 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 11 1 -0.07 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 12 1 -0.07 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 13 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 14 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 15 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 16 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3560 992.5299 1046.3372 Red. masses -- 1.4586 1.2843 1.0832 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6379 2.4752 1.3733 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 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 3 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 4 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 5 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 6 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 7 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.07 -0.17 8 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.06 0.17 9 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 10 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 11 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 12 1 -0.49 -0.04 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 13 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 14 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 15 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 16 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.4978 1100.5833 1101.0628 Red. masses -- 1.5746 1.2070 1.3605 Frc consts -- 1.0992 0.8614 0.9718 IR Inten -- 0.1031 35.3095 0.0465 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 -0.04 -0.01 -0.01 0.04 0.00 0.02 0.08 0.01 0.02 3 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 4 6 0.04 0.09 0.05 0.06 -0.02 0.04 -0.05 0.06 -0.02 5 6 0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.02 -0.04 -0.02 6 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 7 1 -0.12 0.04 -0.06 -0.31 0.09 -0.15 0.28 -0.10 0.13 8 1 0.12 0.04 0.06 -0.31 -0.09 -0.15 -0.27 -0.10 -0.13 9 1 0.20 0.01 0.04 -0.35 -0.11 -0.11 -0.30 -0.04 -0.07 10 1 0.21 0.11 -0.36 -0.26 0.04 -0.12 0.38 0.00 -0.01 11 1 0.01 -0.21 0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 12 1 -0.01 -0.21 -0.02 0.01 0.05 0.01 0.00 -0.14 -0.04 13 1 -0.21 0.11 0.36 -0.27 -0.04 -0.12 -0.38 0.00 0.02 14 1 -0.20 0.01 -0.04 -0.35 0.11 -0.11 0.31 -0.04 0.08 15 1 0.37 -0.22 -0.02 -0.34 -0.05 -0.11 -0.24 -0.19 -0.15 16 1 -0.37 -0.22 0.02 -0.34 0.05 -0.10 0.24 -0.19 0.15 22 23 24 A A A Frequencies -- 1170.6223 1208.3124 1268.0195 Red. masses -- 1.4782 1.1964 1.1693 Frc consts -- 1.1935 1.0292 1.1077 IR Inten -- 0.0805 0.2404 0.4087 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 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 3 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 5 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 6 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 7 1 -0.12 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 8 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 9 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 10 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 11 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 12 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 13 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 14 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 15 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.17 0.10 25 26 27 A A A Frequencies -- 1353.7564 1370.9484 1393.0916 Red. masses -- 1.1956 1.2499 1.1026 Frc consts -- 1.2910 1.3841 1.2608 IR Inten -- 0.0215 0.4080 0.7307 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 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 3 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 4 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 5 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 6 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 7 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 8 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 9 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.10 10 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.22 -0.02 0.40 11 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 12 1 0.09 -0.13 -0.10 0.14 -0.18 -0.13 0.03 -0.13 -0.03 13 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.22 -0.03 -0.40 14 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.16 0.09 15 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 16 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 28 29 30 A A A Frequencies -- 1395.6121 1484.2027 1540.6807 Red. masses -- 1.1157 1.8387 3.7983 Frc consts -- 1.2803 2.3864 5.3121 IR Inten -- 0.2943 0.9734 3.6781 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 0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 3 6 0.01 0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 4 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 5 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 6 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 7 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 0.08 0.11 0.33 8 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 0.08 -0.11 0.33 9 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 0.28 -0.12 -0.18 10 1 0.10 0.01 -0.17 -0.20 0.03 0.43 -0.21 0.00 0.09 11 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.05 12 1 -0.02 0.06 0.02 -0.09 0.07 0.12 -0.12 0.05 0.05 13 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 -0.21 0.00 0.09 14 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 0.28 0.12 -0.18 15 1 -0.08 0.18 0.04 -0.02 0.42 0.07 -0.19 -0.02 -0.08 16 1 0.08 0.18 -0.04 -0.03 -0.42 0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1689.8512 1720.4791 3144.6832 Red. masses -- 6.6540 8.8672 1.0978 Frc consts -- 11.1951 15.4645 6.3964 IR Inten -- 3.8888 0.0615 0.0033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.19 0.20 -0.09 0.14 0.12 0.00 -0.01 0.01 2 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 3 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 4 6 0.19 0.19 -0.20 -0.10 -0.15 0.12 0.00 -0.01 -0.01 5 6 -0.23 -0.20 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 6 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 7 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 0.25 0.26 -0.34 8 1 0.05 0.03 0.02 0.13 0.03 -0.14 -0.24 0.26 0.34 9 1 0.01 0.01 0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 10 1 -0.04 0.16 0.16 -0.08 -0.11 0.03 0.01 0.09 0.01 11 1 0.05 0.36 0.01 -0.07 -0.01 -0.01 0.05 -0.04 -0.06 12 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 13 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.09 -0.01 14 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 15 1 -0.07 -0.21 0.09 -0.12 -0.17 -0.01 0.05 0.06 -0.17 16 1 0.06 -0.21 -0.09 -0.12 0.18 0.00 -0.05 0.06 0.17 34 35 36 A A A Frequencies -- 3149.2082 3150.6787 3174.2257 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3912 6.3835 6.5812 IR Inten -- 3.0261 0.7763 7.6480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.01 0.03 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.06 3 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 4 6 -0.01 0.04 0.04 -0.01 0.03 0.04 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.02 -0.03 0.03 0.08 0.09 -0.11 0.28 0.30 -0.40 8 1 -0.02 0.03 0.04 -0.08 0.08 0.11 0.28 -0.30 -0.40 9 1 0.00 -0.02 0.02 -0.02 -0.08 0.12 0.05 0.22 -0.33 10 1 -0.04 -0.31 -0.02 -0.04 -0.27 -0.02 -0.01 -0.05 -0.01 11 1 -0.14 0.13 0.18 -0.19 0.17 0.24 -0.04 0.04 0.05 12 1 -0.14 -0.13 0.18 0.19 0.17 -0.24 -0.03 -0.03 0.04 13 1 -0.04 0.30 -0.02 0.04 -0.28 0.02 -0.01 0.05 -0.01 14 1 0.00 0.02 0.02 0.02 -0.08 -0.12 0.05 -0.22 -0.33 15 1 0.16 0.18 -0.52 -0.14 -0.16 0.46 0.00 0.00 -0.02 16 1 0.16 -0.18 -0.53 0.14 -0.15 -0.45 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6349 3183.5018 3187.2501 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4430 6.4835 6.2885 IR Inten -- 12.3718 42.2433 18.2677 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 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 4 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 5 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 6 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 7 1 0.01 0.01 -0.01 0.05 0.05 -0.07 -0.19 -0.18 0.29 8 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 9 1 0.00 -0.01 0.02 -0.01 -0.02 0.04 0.09 0.28 -0.49 10 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 11 1 0.33 -0.29 -0.43 0.35 -0.31 -0.45 0.04 -0.04 -0.06 12 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 13 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 14 1 0.00 -0.02 -0.03 -0.01 0.02 0.04 0.09 -0.28 -0.49 15 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 0.02 0.03 -0.06 16 1 0.08 -0.08 -0.26 0.07 -0.07 -0.22 0.02 -0.03 -0.06 40 41 42 A A A Frequencies -- 3195.9316 3197.8971 3198.5836 Red. masses -- 1.0517 1.0549 1.0505 Frc consts -- 6.3293 6.3563 6.3321 IR Inten -- 2.1396 4.4148 40.7704 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 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 0.03 0.00 3 6 0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.03 0.00 4 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 -0.14 0.21 0.04 0.04 -0.06 -0.18 -0.18 0.27 8 1 0.14 -0.14 -0.21 0.04 -0.04 -0.06 0.18 -0.18 -0.27 9 1 -0.05 -0.16 0.29 -0.01 -0.03 0.05 -0.06 -0.19 0.34 10 1 0.05 0.46 0.07 0.07 0.61 0.09 -0.04 -0.37 -0.05 11 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 12 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 13 1 -0.05 0.46 -0.07 0.06 -0.61 0.09 0.04 -0.37 0.05 14 1 0.05 -0.17 -0.29 -0.01 0.03 0.05 0.06 -0.19 -0.34 15 1 -0.07 -0.11 0.25 0.08 0.12 -0.29 0.06 0.09 -0.21 16 1 0.07 -0.11 -0.25 0.08 -0.13 -0.29 -0.06 0.09 0.21 ------------------- - 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 -- 412.35165 467.80469 735.38362 X 0.99964 0.00038 -0.02693 Y -0.00038 1.00000 0.00003 Z 0.02693 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18515 0.11778 Rotational constants (GHZ): 4.37670 3.85789 2.45415 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.4 (Joules/Mol) 88.86864 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.83 354.90 391.82 560.82 607.13 (Kelvin) 728.08 905.90 985.97 1049.36 1174.90 1260.68 1318.19 1328.32 1350.21 1416.27 1428.03 1505.44 1566.10 1583.49 1584.18 1684.26 1738.49 1824.40 1947.75 1972.49 2004.35 2007.97 2135.43 2216.69 2431.32 2475.38 4524.49 4531.00 4533.12 4567.00 4567.59 4580.34 4585.74 4598.23 4601.05 4602.04 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.887 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.989 Vibration 1 0.617 1.906 2.708 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207825D-51 -51.682302 -119.002897 Total V=0 0.287597D+14 13.458785 30.989997 Vib (Bot) 0.527389D-64 -64.277869 -148.005262 Vib (Bot) 1 0.137832D+01 0.139349 0.320864 Vib (Bot) 2 0.792474D+00 -0.101015 -0.232596 Vib (Bot) 3 0.708813D+00 -0.149468 -0.344163 Vib (Bot) 4 0.460659D+00 -0.336621 -0.775098 Vib (Bot) 5 0.415482D+00 -0.381448 -0.878317 Vib (Bot) 6 0.323034D+00 -0.490752 -1.129997 Vib (V=0) 0.729823D+01 0.863218 1.987632 Vib (V=0) 1 0.196621D+01 0.293629 0.676106 Vib (V=0) 2 0.143702D+01 0.157464 0.362574 Vib (V=0) 3 0.136742D+01 0.135902 0.312925 Vib (V=0) 4 0.117986D+01 0.071830 0.165394 Vib (V=0) 5 0.115010D+01 0.060734 0.139846 Vib (V=0) 6 0.109527D+01 0.039523 0.091004 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134825D+06 5.129770 11.811731 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080816 0.000026983 -0.000013860 2 6 0.000053332 0.000006031 -0.000046893 3 6 0.000010574 -0.000047682 0.000019057 4 6 0.000014295 0.000104503 0.000051280 5 6 -0.000046589 -0.000018815 -0.000072166 6 6 0.000024361 -0.000082878 0.000067338 7 1 0.000002418 0.000002164 -0.000003240 8 1 -0.000012966 0.000006123 0.000011927 9 1 -0.000008342 -0.000000249 0.000004467 10 1 0.000028736 0.000002149 0.000003887 11 1 -0.000012737 0.000005429 0.000009937 12 1 0.000009713 0.000001325 -0.000012405 13 1 0.000005963 -0.000000567 -0.000010704 14 1 -0.000007116 0.000005975 0.000001956 15 1 0.000008711 -0.000003099 -0.000002508 16 1 0.000010464 -0.000007394 -0.000008073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104503 RMS 0.000032650 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000092773 RMS 0.000016408 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 --- -0.09583 0.00173 0.01117 0.01186 0.01223 Eigenvalues --- 0.01774 0.02022 0.02445 0.02947 0.03089 Eigenvalues --- 0.03322 0.03445 0.03588 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05370 0.05525 0.06485 Eigenvalues --- 0.06679 0.06757 0.08095 0.10010 0.11566 Eigenvalues --- 0.11660 0.13408 0.15903 0.34582 0.34606 Eigenvalues --- 0.34658 0.34681 0.35460 0.36051 0.36506 Eigenvalues --- 0.36920 0.37148 0.37438 0.46860 0.60920 Eigenvalues --- 0.61226 0.72721 Eigenvectors required to have negative eigenvalues: R8 R1 D23 D21 R5 1 0.57802 0.57798 -0.17512 0.17503 -0.15634 D14 D38 D15 D39 R14 1 -0.15258 0.15250 -0.14063 0.14054 0.13468 Angle between quadratic step and forces= 76.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025021 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00525 0.00003 0.00000 -0.00042 -0.00042 4.00483 R2 2.61138 -0.00006 0.00000 -0.00004 -0.00004 2.61134 R3 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R4 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R5 2.61326 -0.00001 0.00000 0.00007 0.00007 2.61333 R6 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R7 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07801 R8 4.00506 0.00003 0.00000 -0.00023 -0.00023 4.00483 R9 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R10 2.07799 0.00000 0.00000 0.00002 0.00002 2.07801 R11 2.61112 0.00009 0.00000 0.00021 0.00021 2.61134 R12 2.07659 0.00001 0.00000 0.00000 0.00000 2.07659 R13 2.08014 0.00000 0.00000 0.00000 0.00000 2.08015 R14 2.64089 0.00005 0.00000 -0.00004 -0.00004 2.64085 R15 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R16 2.08215 0.00000 0.00000 0.00003 0.00003 2.08218 A1 1.73383 -0.00001 0.00000 -0.00003 -0.00003 1.73379 A2 1.77408 0.00000 0.00000 -0.00016 -0.00016 1.77392 A3 1.55087 0.00000 0.00000 0.00021 0.00021 1.55107 A4 2.09445 0.00000 0.00000 -0.00007 -0.00007 2.09438 A5 2.11613 0.00001 0.00000 0.00002 0.00002 2.11615 A6 2.00259 0.00000 0.00000 0.00005 0.00005 2.00265 A7 1.91890 0.00001 0.00000 -0.00006 -0.00006 1.91884 A8 1.57398 -0.00001 0.00000 -0.00010 -0.00010 1.57387 A9 1.58562 -0.00001 0.00000 0.00016 0.00016 1.58578 A10 2.09433 0.00000 0.00000 -0.00009 -0.00009 2.09424 A11 2.09451 0.00000 0.00000 0.00004 0.00004 2.09455 A12 2.01193 0.00000 0.00000 0.00006 0.00006 2.01199 A13 1.91860 0.00002 0.00000 0.00024 0.00024 1.91884 A14 2.09426 0.00001 0.00000 -0.00002 -0.00002 2.09424 A15 2.09462 -0.00001 0.00000 -0.00007 -0.00007 2.09455 A16 1.57366 -0.00001 0.00000 0.00021 0.00021 1.57387 A17 1.58592 -0.00001 0.00000 -0.00014 -0.00014 1.58578 A18 2.01204 0.00000 0.00000 -0.00005 -0.00005 2.01199 A19 1.73377 -0.00003 0.00000 0.00002 0.00002 1.73379 A20 1.77403 0.00000 0.00000 -0.00011 -0.00011 1.77392 A21 1.55123 0.00000 0.00000 -0.00016 -0.00016 1.55107 A22 2.09416 0.00003 0.00000 0.00022 0.00022 2.09438 A23 2.11629 -0.00001 0.00000 -0.00015 -0.00015 2.11615 A24 2.00264 -0.00001 0.00000 0.00001 0.00001 2.00265 A25 2.11504 -0.00001 0.00000 0.00002 0.00002 2.11507 A26 2.08822 0.00001 0.00000 -0.00002 -0.00002 2.08820 A27 2.06630 0.00000 0.00000 0.00004 0.00004 2.06635 A28 2.11486 0.00003 0.00000 0.00020 0.00020 2.11507 A29 2.08827 -0.00001 0.00000 -0.00007 -0.00007 2.08820 A30 2.06652 -0.00002 0.00000 -0.00018 -0.00018 2.06635 D1 0.90455 0.00000 0.00000 0.00019 0.00019 0.90475 D2 3.03750 0.00000 0.00000 0.00003 0.00003 3.03753 D3 -1.23365 0.00000 0.00000 0.00009 0.00009 -1.23356 D4 3.05931 0.00000 0.00000 0.00005 0.00005 3.05936 D5 -1.09094 0.00000 0.00000 -0.00011 -0.00011 -1.09105 D6 0.92110 0.00000 0.00000 -0.00005 -0.00005 0.92105 D7 -1.21602 0.00000 0.00000 0.00014 0.00014 -1.21588 D8 0.91692 0.00000 0.00000 -0.00002 -0.00002 0.91690 D9 2.92896 0.00000 0.00000 0.00004 0.00004 2.92900 D10 -1.04305 0.00001 0.00000 -0.00003 -0.00003 -1.04308 D11 1.91972 0.00000 0.00000 -0.00032 -0.00032 1.91940 D12 -2.95146 0.00001 0.00000 0.00021 0.00021 -2.95126 D13 0.01131 0.00000 0.00000 -0.00008 -0.00008 0.01123 D14 0.60399 0.00000 0.00000 0.00020 0.00020 0.60419 D15 -2.71642 -0.00001 0.00000 -0.00010 -0.00010 -2.71651 D16 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D17 1.78560 0.00001 0.00000 0.00002 0.00002 1.78562 D18 -1.80042 0.00000 0.00000 -0.00035 -0.00035 -1.80077 D19 -1.78543 0.00001 0.00000 -0.00019 -0.00019 -1.78562 D20 -0.00023 0.00001 0.00000 0.00023 0.00023 0.00000 D21 2.69693 0.00001 0.00000 -0.00014 -0.00014 2.69679 D22 1.80099 0.00000 0.00000 -0.00022 -0.00022 1.80077 D23 -2.69699 0.00000 0.00000 0.00020 0.00020 -2.69679 D24 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D25 -0.90529 0.00002 0.00000 0.00054 0.00054 -0.90475 D26 -3.05969 0.00000 0.00000 0.00033 0.00033 -3.05936 D27 1.21552 0.00001 0.00000 0.00036 0.00036 1.21588 D28 -3.03794 0.00001 0.00000 0.00042 0.00042 -3.03753 D29 1.09084 -0.00001 0.00000 0.00021 0.00021 1.09105 D30 -0.91714 0.00000 0.00000 0.00024 0.00024 -0.91690 D31 1.23309 0.00001 0.00000 0.00047 0.00047 1.23356 D32 -0.92131 -0.00001 0.00000 0.00026 0.00026 -0.92105 D33 -2.92929 0.00000 0.00000 0.00029 0.00029 -2.92900 D34 1.04347 -0.00001 0.00000 -0.00039 -0.00039 1.04308 D35 -1.91868 -0.00001 0.00000 -0.00072 -0.00072 -1.91940 D36 2.95168 -0.00002 0.00000 -0.00042 -0.00042 2.95126 D37 -0.01047 -0.00002 0.00000 -0.00076 -0.00076 -0.01123 D38 -0.60401 0.00001 0.00000 -0.00018 -0.00018 -0.60419 D39 2.71703 0.00001 0.00000 -0.00051 -0.00051 2.71651 D40 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00000 D41 -2.96505 0.00001 0.00000 0.00038 0.00038 -2.96467 D42 2.96424 0.00000 0.00000 0.00043 0.00043 2.96467 D43 -0.00071 0.00001 0.00000 0.00071 0.00071 0.00000 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001014 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-4.266020D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1195 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3819 -DE/DX = -0.0001 ! ! R3 R(1,13) 1.0989 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1008 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3829 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1002 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0996 -DE/DX = 0.0 ! ! R8 R(3,4) 2.1194 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1002 -DE/DX = 0.0 ! ! R10 R(3,14) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3817 -DE/DX = 0.0001 ! ! R12 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R13 R(4,16) 1.1008 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3975 -DE/DX = 0.0001 ! ! R15 R(5,11) 1.1018 -DE/DX = 0.0 ! ! R16 R(6,12) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.3409 -DE/DX = 0.0 ! ! A2 A(2,1,13) 101.6472 -DE/DX = 0.0 ! ! A3 A(2,1,15) 88.8582 -DE/DX = 0.0 ! ! A4 A(6,1,13) 120.0031 -DE/DX = 0.0 ! ! A5 A(6,1,15) 121.2454 -DE/DX = 0.0 ! ! A6 A(13,1,15) 114.7401 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.9448 -DE/DX = 0.0 ! ! A8 A(1,2,8) 90.1821 -DE/DX = 0.0 ! ! A9 A(1,2,9) 90.8494 -DE/DX = 0.0 ! ! A10 A(3,2,8) 119.9964 -DE/DX = 0.0 ! ! A11 A(3,2,9) 120.0067 -DE/DX = 0.0 ! ! A12 A(8,2,9) 115.2753 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.9276 -DE/DX = 0.0 ! ! A14 A(2,3,7) 119.9924 -DE/DX = 0.0 ! ! A15 A(2,3,14) 120.0128 -DE/DX = 0.0 ! ! A16 A(4,3,7) 90.1641 -DE/DX = 0.0 ! ! A17 A(4,3,14) 90.8667 -DE/DX = 0.0 ! ! A18 A(7,3,14) 115.2816 -DE/DX = 0.0 ! ! A19 A(3,4,5) 99.3378 -DE/DX = 0.0 ! ! A20 A(3,4,10) 101.6445 -DE/DX = 0.0 ! ! A21 A(3,4,16) 88.879 -DE/DX = 0.0 ! ! A22 A(5,4,10) 119.9864 -DE/DX = 0.0 ! ! A23 A(5,4,16) 121.2548 -DE/DX = 0.0 ! ! A24 A(10,4,16) 114.7427 -DE/DX = 0.0 ! ! A25 A(4,5,6) 121.1829 -DE/DX = 0.0 ! ! A26 A(4,5,11) 119.6462 -DE/DX = 0.0 ! ! A27 A(6,5,11) 118.3904 -DE/DX = 0.0 ! ! A28 A(1,6,5) 121.1728 -DE/DX = 0.0 ! ! A29 A(1,6,12) 119.6489 -DE/DX = 0.0 ! ! A30 A(5,6,12) 118.4031 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 51.8272 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 174.0357 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -70.6829 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 175.2853 -DE/DX = 0.0 ! ! D5 D(13,1,2,8) -62.5062 -DE/DX = 0.0 ! ! D6 D(13,1,2,9) 52.7752 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -69.673 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 52.5354 -DE/DX = 0.0 ! ! D9 D(15,1,2,9) 167.8169 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -59.7625 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 109.992 -DE/DX = 0.0 ! ! D12 D(13,1,6,5) -169.1064 -DE/DX = 0.0 ! ! D13 D(13,1,6,12) 0.6481 -DE/DX = 0.0 ! ! D14 D(15,1,6,5) 34.6063 -DE/DX = 0.0 ! ! D15 D(15,1,6,12) -155.6392 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.023 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 102.3074 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) -103.1565 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.2977 -DE/DX = 0.0 ! ! D20 D(8,2,3,7) -0.0132 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 154.5228 -DE/DX = 0.0 ! ! D22 D(9,2,3,4) 103.1892 -DE/DX = 0.0 ! ! D23 D(9,2,3,7) -154.5264 -DE/DX = 0.0 ! ! D24 D(9,2,3,14) 0.0097 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -51.8691 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -175.3072 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) 69.6441 -DE/DX = 0.0 ! ! D28 D(7,3,4,5) -174.0614 -DE/DX = 0.0 ! ! D29 D(7,3,4,10) 62.5005 -DE/DX = 0.0 ! ! D30 D(7,3,4,16) -52.5482 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 70.6511 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -52.787 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) -167.8357 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 59.7864 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -109.9323 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) 169.1186 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) -0.6001 -DE/DX = 0.0 ! ! D38 D(16,4,5,6) -34.6071 -DE/DX = 0.0 ! ! D39 D(16,4,5,11) 155.6742 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -0.006 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -169.8847 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) 169.8383 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 15:33:40 2015.