Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4892. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 12-Dec-2017 ****************************************** %chk=H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_TSpm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 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=3900000,71=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=3900000,71=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; -------------------------- exercise1_dielsalder_TSpm6 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.29537 -1.44462 0.51673 C -0.53482 1.39308 0.51234 C -1.30895 0.61853 -0.29274 C -1.19007 -0.81279 -0.28978 H -0.09687 -2.50457 0.42547 H -0.50767 2.46996 0.41347 H -1.9211 1.06457 -1.07683 H -1.71965 -1.35737 -1.07146 H 0.04814 -1.023 1.45614 H -0.11797 1.03751 1.44869 C 1.53625 -0.56885 -0.252 C 1.43574 0.78711 -0.25557 H 2.05121 -1.10228 0.53726 H 1.8545 1.39604 0.53497 H 1.37368 -1.15324 -1.14968 H 1.17906 1.33766 -1.15191 Add virtual bond connecting atoms C11 and C1 Dist= 4.10D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.37D+00. Add virtual bond connecting atoms C12 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and H10 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H9 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3602 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0822 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0855 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1709 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3592 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0817 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0849 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4362 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3105 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.2052 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.3197 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3597 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0822 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.708 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 122.743 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 99.069 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 113.2888 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 102.1518 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 121.8346 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 122.909 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 98.4206 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 113.298 calculate D2E/DX2 analytically ! ! A10 A(6,2,12) 102.6985 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 121.3023 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 120.8421 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 117.1101 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 121.2371 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 120.8456 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 117.1434 calculate D2E/DX2 analytically ! ! A17 A(1,9,13) 85.0014 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 109.93 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 86.8136 calculate D2E/DX2 analytically ! ! A20 A(1,11,15) 87.0879 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 98.6474 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 114.1975 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 121.892 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 121.6446 calculate D2E/DX2 analytically ! ! A25 A(13,11,15) 114.1764 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 109.8759 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 86.3668 calculate D2E/DX2 analytically ! ! A28 A(2,12,16) 86.3628 calculate D2E/DX2 analytically ! ! A29 A(10,12,11) 98.93 calculate D2E/DX2 analytically ! ! A30 A(10,12,14) 70.2297 calculate D2E/DX2 analytically ! ! A31 A(10,12,16) 113.2357 calculate D2E/DX2 analytically ! ! A32 A(11,12,14) 122.0474 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 121.7875 calculate D2E/DX2 analytically ! ! A34 A(14,12,16) 114.2268 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -171.0232 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -1.3872 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 27.2071 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -163.1569 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,3) -60.586 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,8) 109.05 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,13) -119.6286 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,13) 77.2144 calculate D2E/DX2 analytically ! ! D9 D(4,1,11,12) 52.3438 calculate D2E/DX2 analytically ! ! D10 D(4,1,11,13) 175.2088 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,15) -70.3636 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,12) 177.7109 calculate D2E/DX2 analytically ! ! D13 D(5,1,11,13) -59.4241 calculate D2E/DX2 analytically ! ! D14 D(5,1,11,15) 55.0035 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 170.5914 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,7) 0.7687 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,4) -26.4062 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,7) 163.771 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,4) 59.8917 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,7) -109.9311 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,11) -51.8678 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,14) -174.7158 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,16) 70.6992 calculate D2E/DX2 analytically ! ! D24 D(6,2,12,11) -177.3144 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,14) 59.8377 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,16) -54.7473 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,1) -0.1811 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,8) -170.1856 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 170.006 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 0.0015 calculate D2E/DX2 analytically ! ! D31 D(1,9,11,13) -122.3527 calculate D2E/DX2 analytically ! ! D32 D(1,11,12,2) -0.2224 calculate D2E/DX2 analytically ! ! D33 D(1,11,12,10) 26.0142 calculate D2E/DX2 analytically ! ! D34 D(1,11,12,14) 98.2204 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,16) -98.5413 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,2) -26.5189 calculate D2E/DX2 analytically ! ! D37 D(9,11,12,10) -0.2823 calculate D2E/DX2 analytically ! ! D38 D(9,11,12,14) 71.9239 calculate D2E/DX2 analytically ! ! D39 D(9,11,12,16) -124.8377 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,2) -99.1962 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,10) -72.9596 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,14) -0.7534 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 162.485 calculate D2E/DX2 analytically ! ! D44 D(15,11,12,2) 98.983 calculate D2E/DX2 analytically ! ! D45 D(15,11,12,10) 125.2196 calculate D2E/DX2 analytically ! ! D46 D(15,11,12,14) -162.5742 calculate D2E/DX2 analytically ! ! D47 D(15,11,12,16) 0.6642 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295367 -1.444622 0.516731 2 6 0 -0.534822 1.393082 0.512335 3 6 0 -1.308949 0.618526 -0.292739 4 6 0 -1.190074 -0.812790 -0.289777 5 1 0 -0.096874 -2.504568 0.425469 6 1 0 -0.507671 2.469955 0.413471 7 1 0 -1.921099 1.064569 -1.076832 8 1 0 -1.719651 -1.357371 -1.071457 9 1 0 0.048135 -1.023000 1.456136 10 1 0 -0.117965 1.037512 1.448688 11 6 0 1.536253 -0.568850 -0.251995 12 6 0 1.435739 0.787108 -0.255574 13 1 0 2.051211 -1.102276 0.537256 14 1 0 1.854501 1.396042 0.534969 15 1 0 1.373682 -1.153242 -1.149678 16 1 0 1.179058 1.337657 -1.151911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.847792 0.000000 3 C 2.437041 1.359174 0.000000 4 C 1.360209 2.436926 1.436247 0.000000 5 H 1.082226 3.923139 3.426173 2.137470 0.000000 6 H 3.921690 1.081742 2.137421 3.425879 4.991470 7 H 3.387992 2.134277 1.090176 2.162945 4.280589 8 H 2.135073 3.387803 2.163157 1.089974 2.488022 9 H 1.085468 2.658581 2.755875 2.150712 1.810620 10 H 2.657255 1.084876 2.150944 2.755956 3.686971 11 C 2.170886 2.953427 3.083293 2.737479 2.621653 12 C 2.928105 2.200000 2.750112 3.075018 3.694300 13 H 2.371508 3.593744 3.865324 3.357635 2.567720 14 H 3.562532 2.389432 3.361108 3.850790 4.362868 15 H 2.376457 3.590047 3.327163 2.725469 2.543561 16 H 3.563618 2.389596 2.728645 3.313681 4.344977 6 7 8 9 10 6 H 0.000000 7 H 2.488753 0.000000 8 H 4.280459 2.430309 0.000000 9 H 3.687385 3.827761 3.102515 0.000000 10 H 1.809817 3.103269 3.827792 2.067209 0.000000 11 C 3.722204 3.911738 3.448796 2.310511 2.865163 12 C 2.656396 3.466960 3.901402 2.851646 2.319743 13 H 4.395911 4.804138 4.107607 2.205207 3.180366 14 H 2.597673 4.118608 4.789201 3.156465 2.203190 15 H 4.371554 3.972351 3.101048 2.926483 3.711593 16 H 2.564678 3.113067 3.958808 3.695077 2.921553 11 12 13 14 15 11 C 0.000000 12 C 1.359683 0.000000 13 H 1.082886 2.139429 0.000000 14 H 2.140419 1.082183 2.506051 0.000000 15 H 1.083410 2.137342 1.818623 3.093230 0.000000 16 H 2.138272 1.082779 3.093091 1.818020 2.498492 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 0.295370 1.444622 0.516731 2 6 0 0.534820 -1.393083 0.512335 3 6 0 1.308948 -0.618528 -0.292739 4 6 0 1.190076 0.812788 -0.289777 5 1 0 0.096879 2.504568 0.425469 6 1 0 0.507667 -2.469956 0.413471 7 1 0 1.921097 -1.064572 -1.076832 8 1 0 1.719654 1.357368 -1.071457 9 1 0 -0.048133 1.023000 1.456136 10 1 0 0.117963 -1.037512 1.448688 11 6 0 -1.536252 0.568853 -0.251995 12 6 0 -1.435740 -0.787105 -0.255574 13 1 0 -2.051209 1.102280 0.537256 14 1 0 -1.854503 -1.396039 0.534969 15 1 0 -1.373680 1.153244 -1.149678 16 1 0 -1.179060 -1.337655 -1.151911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3519895 3.7951232 2.4155507 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 143.7615517562 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=895192. 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(RPM6) = 0.109773107005 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -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 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=1.62D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.68D-03 Max=2.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=5.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.65D-05 Max=7.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.42D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.59D-06 Max=2.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=9.09D-08 Max=9.11D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.76D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.56D-09 Max=1.40D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05914 -0.95693 -0.93250 -0.80525 -0.75241 Alpha occ. eigenvalues -- -0.65958 -0.62063 -0.58886 -0.53567 -0.51467 Alpha occ. eigenvalues -- -0.50660 -0.46098 -0.45654 -0.43944 -0.42888 Alpha occ. eigenvalues -- -0.33435 -0.33119 Alpha virt. eigenvalues -- 0.01648 0.03678 0.09366 0.17805 0.19503 Alpha virt. eigenvalues -- 0.20998 0.21466 0.21682 0.21970 0.22229 Alpha virt. eigenvalues -- 0.22874 0.23635 0.23681 0.23896 0.24608 Alpha virt. eigenvalues -- 0.24618 0.24908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.277232 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.282096 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141643 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.146573 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862661 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862256 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863043 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862706 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847815 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847608 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285594 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288265 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.861562 0.000000 0.000000 0.000000 14 H 0.000000 0.861625 0.000000 0.000000 15 H 0.000000 0.000000 0.854742 0.000000 16 H 0.000000 0.000000 0.000000 0.854579 Mulliken charges: 1 1 C -0.277232 2 C -0.282096 3 C -0.141643 4 C -0.146573 5 H 0.137339 6 H 0.137744 7 H 0.136957 8 H 0.137294 9 H 0.152185 10 H 0.152392 11 C -0.285594 12 C -0.288265 13 H 0.138438 14 H 0.138375 15 H 0.145258 16 H 0.145421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012292 2 C 0.008041 3 C -0.004686 4 C -0.009280 11 C -0.001898 12 C -0.004470 APT charges: 1 1 C -0.277232 2 C -0.282096 3 C -0.141643 4 C -0.146573 5 H 0.137339 6 H 0.137744 7 H 0.136957 8 H 0.137294 9 H 0.152185 10 H 0.152392 11 C -0.285594 12 C -0.288265 13 H 0.138438 14 H 0.138375 15 H 0.145258 16 H 0.145421 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012292 2 C 0.008041 3 C -0.004686 4 C -0.009280 11 C -0.001898 12 C -0.004470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3548 Y= -0.0083 Z= 0.1383 Tot= 0.3808 N-N= 1.437615517562D+02 E-N=-2.455093591490D+02 KE=-2.102693221539D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.870 -1.043 57.397 -11.924 -1.000 25.786 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 -0.016399391 -0.007794985 0.006857794 2 6 -0.016079059 0.004897535 0.006228287 3 6 -0.000014389 0.000017098 0.000000513 4 6 -0.000002829 -0.000016496 0.000000671 5 1 0.000018423 -0.000006456 0.000007499 6 1 0.000021031 0.000007183 0.000000289 7 1 0.000001784 -0.000006377 0.000005062 8 1 0.000005142 0.000007797 0.000000180 9 1 0.000005192 -0.000010989 0.000003553 10 1 0.000004964 0.000009876 0.000001379 11 6 0.016375381 0.007884392 -0.006889290 12 6 0.016070010 -0.004986414 -0.006252478 13 1 0.000009241 -0.000018882 0.000003918 14 1 0.000009806 0.000014860 0.000005062 15 1 -0.000010419 -0.000020359 0.000012114 16 1 -0.000014888 0.000022217 0.000015446 ------------------------------------------------------------------- Cartesian Forces: Max 0.016399391 RMS 0.005396819 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014723778 RMS 0.002320441 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02546 0.00173 0.00649 0.00884 0.00994 Eigenvalues --- 0.01217 0.01343 0.01520 0.01624 0.01884 Eigenvalues --- 0.02118 0.02427 0.02540 0.02690 0.03118 Eigenvalues --- 0.03455 0.04074 0.04295 0.04510 0.05449 Eigenvalues --- 0.05870 0.06019 0.06664 0.08106 0.09275 Eigenvalues --- 0.10762 0.10963 0.12189 0.21758 0.22627 Eigenvalues --- 0.24980 0.26081 0.26449 0.27060 0.27209 Eigenvalues --- 0.27313 0.27689 0.27907 0.40327 0.59556 Eigenvalues --- 0.61037 0.68531 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D3 D18 1 0.53416 0.50432 0.23983 -0.21192 0.19408 D43 D4 D46 A17 R12 1 0.17103 -0.16968 -0.16558 0.16087 0.13659 RFO step: Lambda0=1.044643599D-02 Lambda=-2.91337513D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.754 Iteration 1 RMS(Cart)= 0.02531234 RMS(Int)= 0.00144476 Iteration 2 RMS(Cart)= 0.00113134 RMS(Int)= 0.00084998 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00084998 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57042 0.00060 0.00000 0.02752 0.02755 2.59797 R2 2.04511 0.00001 0.00000 0.00112 0.00112 2.04623 R3 2.05124 -0.00016 0.00000 -0.00024 0.00037 2.05160 R4 4.10238 0.01414 0.00000 -0.14407 -0.14432 3.95806 R5 2.56847 0.00043 0.00000 0.02721 0.02737 2.59584 R6 2.04420 0.00001 0.00000 0.00106 0.00106 2.04526 R7 2.05012 -0.00072 0.00000 0.00003 0.00065 2.05077 R8 4.15740 0.01472 0.00000 -0.16084 -0.16069 3.99670 R9 2.71411 0.00101 0.00000 -0.03678 -0.03658 2.67753 R10 2.06013 -0.00001 0.00000 -0.00104 -0.00104 2.05909 R11 2.05975 -0.00001 0.00000 -0.00101 -0.00101 2.05874 R12 4.36623 0.00349 0.00000 -0.00040 -0.00064 4.36560 R13 4.16724 0.00182 0.00000 0.08490 0.08483 4.25207 R14 4.38368 0.00303 0.00000 0.00295 0.00259 4.38627 R15 2.56943 -0.00103 0.00000 0.03138 0.03118 2.60061 R16 2.04636 -0.00110 0.00000 0.00017 0.00028 2.04664 R17 2.04735 0.00000 0.00000 0.00102 0.00102 2.04837 R18 2.04503 0.00002 0.00000 0.00078 0.00078 2.04581 R19 2.04615 0.00000 0.00000 0.00090 0.00090 2.04705 A1 2.12421 -0.00023 0.00000 -0.01435 -0.01488 2.10932 A2 2.14227 0.00049 0.00000 -0.01143 -0.01423 2.12804 A3 1.72908 0.00287 0.00000 0.02747 0.02772 1.75680 A4 1.97726 0.00016 0.00000 -0.00063 -0.00197 1.97530 A5 1.78288 0.00005 0.00000 -0.00446 -0.00461 1.77828 A6 2.12641 -0.00002 0.00000 -0.01278 -0.01325 2.11316 A7 2.14517 0.00079 0.00000 -0.01109 -0.01329 2.13188 A8 1.71776 0.00311 0.00000 0.03034 0.03063 1.74840 A9 1.97742 -0.00021 0.00000 -0.00086 -0.00288 1.97454 A10 1.79243 -0.00047 0.00000 -0.01629 -0.01642 1.77601 A11 2.11712 -0.00004 0.00000 -0.01282 -0.01319 2.10393 A12 2.10909 0.00001 0.00000 -0.00866 -0.00857 2.10052 A13 2.04396 0.00010 0.00000 0.01840 0.01851 2.06247 A14 2.11599 0.00016 0.00000 -0.01242 -0.01292 2.10307 A15 2.10915 -0.00008 0.00000 -0.00888 -0.00869 2.10046 A16 2.04454 0.00000 0.00000 0.01833 0.01849 2.06303 A17 1.48355 0.00468 0.00000 -0.06113 -0.06090 1.42265 A18 1.91864 -0.00051 0.00000 0.00292 0.00281 1.92145 A19 1.51518 -0.00090 0.00000 0.04677 0.04690 1.56209 A20 1.51997 0.00068 0.00000 0.05802 0.05896 1.57893 A21 1.72172 0.00034 0.00000 0.00092 0.00165 1.72337 A22 1.99312 -0.00013 0.00000 0.06110 0.06101 2.05413 A23 2.12742 0.00113 0.00000 -0.01414 -0.01511 2.11231 A24 2.12310 -0.00064 0.00000 -0.01748 -0.01947 2.10363 A25 1.99275 -0.00029 0.00000 0.00014 -0.00336 1.98940 A26 1.91770 -0.00129 0.00000 -0.00065 -0.00106 1.91664 A27 1.50739 0.00022 0.00000 0.05008 0.05062 1.55801 A28 1.50731 0.00090 0.00000 0.06307 0.06419 1.57151 A29 1.72665 -0.00008 0.00000 -0.00556 -0.00431 1.72234 A30 1.22574 0.00031 0.00000 0.04748 0.04737 1.27311 A31 1.97634 -0.00011 0.00000 0.06754 0.06719 2.04352 A32 2.13013 0.00070 0.00000 -0.01459 -0.01606 2.11407 A33 2.12559 -0.00060 0.00000 -0.01702 -0.01907 2.10652 A34 1.99363 -0.00003 0.00000 0.00138 -0.00218 1.99146 D1 -2.98492 -0.00077 0.00000 0.01398 0.01407 -2.97085 D2 -0.02421 -0.00025 0.00000 -0.00383 -0.00345 -0.02766 D3 0.47485 -0.00245 0.00000 0.11787 0.11749 0.59234 D4 -2.84763 -0.00193 0.00000 0.10006 0.09997 -2.74766 D5 -1.05742 0.00126 0.00000 0.02244 0.02199 -1.03544 D6 1.90328 0.00178 0.00000 0.00463 0.00447 1.90775 D7 -2.08791 0.00030 0.00000 -0.07111 -0.07078 -2.15869 D8 1.34765 -0.00118 0.00000 0.02698 0.02737 1.37501 D9 0.91357 -0.00125 0.00000 -0.00545 -0.00527 0.90830 D10 3.05797 -0.00047 0.00000 -0.00168 -0.00169 3.05628 D11 -1.22808 -0.00074 0.00000 -0.01022 -0.00948 -1.23755 D12 3.10164 -0.00040 0.00000 -0.01214 -0.01247 3.08917 D13 -1.03715 0.00037 0.00000 -0.00837 -0.00889 -1.04604 D14 0.95999 0.00010 0.00000 -0.01691 -0.01668 0.94331 D15 2.97738 0.00045 0.00000 -0.01617 -0.01605 2.96133 D16 0.01342 -0.00006 0.00000 0.00282 0.00262 0.01604 D17 -0.46088 0.00280 0.00000 -0.12124 -0.12085 -0.58173 D18 2.85834 0.00229 0.00000 -0.10226 -0.10218 2.75616 D19 1.04531 -0.00120 0.00000 -0.01276 -0.01223 1.03308 D20 -1.91866 -0.00170 0.00000 0.00622 0.00645 -1.91221 D21 -0.90526 0.00149 0.00000 -0.00030 -0.00050 -0.90577 D22 -3.04937 0.00085 0.00000 -0.00401 -0.00348 -3.05285 D23 1.23393 0.00099 0.00000 0.00579 0.00492 1.23886 D24 -3.09472 0.00048 0.00000 0.00749 0.00798 -3.08674 D25 1.04436 -0.00016 0.00000 0.00379 0.00500 1.04937 D26 -0.95552 -0.00002 0.00000 0.01359 0.01341 -0.94211 D27 -0.00316 0.00004 0.00000 -0.00244 -0.00238 -0.00554 D28 -2.97030 -0.00045 0.00000 0.01731 0.01739 -2.95290 D29 2.96717 0.00052 0.00000 -0.02326 -0.02322 2.94394 D30 0.00003 0.00003 0.00000 -0.00351 -0.00344 -0.00342 D31 -2.13546 -0.00016 0.00000 -0.01504 -0.01637 -2.15183 D32 -0.00388 -0.00018 0.00000 0.00251 0.00250 -0.00138 D33 0.45403 -0.00075 0.00000 0.00558 0.00491 0.45894 D34 1.71427 -0.00047 0.00000 0.05876 0.05826 1.77252 D35 -1.71987 -0.00017 0.00000 -0.06886 -0.06878 -1.78864 D36 -0.46284 0.00030 0.00000 -0.00149 -0.00083 -0.46367 D37 -0.00493 -0.00027 0.00000 0.00158 0.00158 -0.00335 D38 1.25531 0.00001 0.00000 0.05476 0.05492 1.31023 D39 -2.17883 0.00031 0.00000 -0.07286 -0.07211 -2.25094 D40 -1.73130 0.00078 0.00000 -0.05215 -0.05162 -1.78292 D41 -1.27339 0.00021 0.00000 -0.04908 -0.04921 -1.32260 D42 -0.01315 0.00050 0.00000 0.00410 0.00413 -0.00902 D43 2.83590 0.00079 0.00000 -0.12352 -0.12290 2.71300 D44 1.72758 0.00003 0.00000 0.06969 0.06957 1.79715 D45 2.18550 -0.00054 0.00000 0.07275 0.07198 2.25747 D46 -2.83745 -0.00026 0.00000 0.12594 0.12532 -2.71213 D47 0.01159 0.00004 0.00000 -0.00168 -0.00171 0.00988 Item Value Threshold Converged? Maximum Force 0.014724 0.000450 NO RMS Force 0.002320 0.000300 NO Maximum Displacement 0.086858 0.001800 NO RMS Displacement 0.025447 0.001200 NO Predicted change in Energy= 4.338230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267525 -1.427592 0.504379 2 6 0 -0.499868 1.375525 0.500200 3 6 0 -1.316420 0.606780 -0.293028 4 6 0 -1.202177 -0.805489 -0.289002 5 1 0 -0.065845 -2.486232 0.399005 6 1 0 -0.461708 2.451106 0.385957 7 1 0 -1.930663 1.070987 -1.064067 8 1 0 -1.735775 -1.367382 -1.054785 9 1 0 0.014724 -1.033483 1.475809 10 1 0 -0.153780 1.037413 1.471592 11 6 0 1.497228 -0.576389 -0.235959 12 6 0 1.394306 0.795933 -0.240919 13 1 0 2.057663 -1.091374 0.534537 14 1 0 1.863456 1.395115 0.529077 15 1 0 1.393334 -1.139677 -1.156211 16 1 0 1.199157 1.332490 -1.161494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.812733 0.000000 3 C 2.423780 1.373658 0.000000 4 C 1.374787 2.423406 1.416887 0.000000 5 H 1.082819 3.887387 3.407282 2.142312 0.000000 6 H 3.885361 1.082305 2.143150 3.407238 4.953200 7 H 3.386584 2.141693 1.089626 2.156984 4.274568 8 H 2.142517 3.386589 2.157185 1.089439 2.480725 9 H 1.085662 2.649516 2.755211 2.155779 1.810104 10 H 2.650414 1.085218 2.156632 2.755923 3.684326 11 C 2.094517 2.887955 3.052828 2.709628 2.548309 12 C 2.874232 2.114965 2.717817 3.050997 3.648856 13 H 2.349564 3.553552 3.866915 3.374390 2.544266 14 H 3.536858 2.363581 3.377713 3.861349 4.336356 15 H 2.366200 3.557267 3.337359 2.756884 2.522124 16 H 3.541800 2.376923 2.758445 3.331456 4.314861 6 7 8 9 10 6 H 0.000000 7 H 2.482967 0.000000 8 H 4.275493 2.446163 0.000000 9 H 3.682000 3.829399 3.095100 0.000000 10 H 1.808853 3.096451 3.829926 2.077745 0.000000 11 C 3.659226 3.892306 3.427602 2.310174 2.871571 12 C 2.564636 3.436371 3.890979 2.863069 2.321116 13 H 4.349537 4.810207 4.122172 2.250099 3.209407 14 H 2.557731 4.127773 4.805672 3.195654 2.255112 15 H 4.325874 3.993054 3.139022 2.973107 3.746817 16 H 2.530687 3.142236 3.989302 3.735783 2.975005 11 12 13 14 15 11 C 0.000000 12 C 1.376185 0.000000 13 H 1.083034 2.145531 0.000000 14 H 2.146213 1.082596 2.494068 0.000000 15 H 1.083951 2.141109 1.817222 3.079997 0.000000 16 H 2.142260 1.083252 3.080369 1.817483 2.479787 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 0.310894 1.416834 0.505854 2 6 0 0.439337 -1.392964 0.505089 3 6 0 1.291972 -0.655558 -0.279884 4 6 0 1.230053 0.759973 -0.277549 5 1 0 0.149647 2.482135 0.398013 6 1 0 0.362572 -2.466481 0.390839 7 1 0 1.896572 -1.142755 -1.044333 8 1 0 1.792001 1.301164 -1.037946 9 1 0 0.004188 1.034162 1.474439 10 1 0 0.095947 -1.041555 1.472712 11 6 0 -1.476387 0.630986 -0.252480 12 6 0 -1.424293 -0.744208 -0.255881 13 1 0 -2.025335 1.166934 0.511967 14 1 0 -1.923265 -1.325043 0.509411 15 1 0 -1.342172 1.189362 -1.171803 16 1 0 -1.239604 -1.288302 -1.174187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4212272 3.8851482 2.4642853 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 144.2318675562 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:\Transition structures stuff\Exercise 1\exercise1_dielsalder_TSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 0.000338 0.005290 0.018333 Ang= 2.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.113046666647 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 0.002171718 -0.003615239 0.003410596 2 6 0.002540134 0.003993427 0.003099055 3 6 -0.002194009 -0.006906846 -0.003466709 4 6 -0.003203696 0.006472979 -0.003569443 5 1 -0.000074588 -0.000184335 0.000167709 6 1 -0.000336344 0.000222198 0.000139727 7 1 -0.000442765 -0.000095666 0.000269252 8 1 -0.000415629 0.000029736 0.000235924 9 1 -0.000532188 -0.000005154 0.000724033 10 1 -0.000494118 -0.000208748 0.000584674 11 6 0.001748052 -0.005620507 -0.000980494 12 6 0.000240306 0.005802320 -0.000448303 13 1 0.000586150 -0.000033834 0.000176200 14 1 0.000393137 0.000136958 0.000127124 15 1 0.000026179 -0.000259820 -0.000234052 16 1 -0.000012340 0.000272532 -0.000235295 ------------------------------------------------------------------- Cartesian Forces: Max 0.006906846 RMS 0.002342573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006460470 RMS 0.001112549 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.05116 0.00173 0.00664 0.00886 0.00992 Eigenvalues --- 0.01253 0.01348 0.01524 0.01627 0.01883 Eigenvalues --- 0.02116 0.02422 0.02644 0.02710 0.03118 Eigenvalues --- 0.03449 0.04083 0.04308 0.04644 0.05445 Eigenvalues --- 0.05863 0.06118 0.06655 0.08085 0.09329 Eigenvalues --- 0.10760 0.10960 0.12184 0.21730 0.22606 Eigenvalues --- 0.24966 0.26081 0.26447 0.27057 0.27206 Eigenvalues --- 0.27308 0.27689 0.27906 0.40050 0.59548 Eigenvalues --- 0.61026 0.68084 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D3 D18 1 0.54707 0.50998 0.23065 -0.19924 0.19872 D4 A17 D43 D46 R12 1 -0.17036 0.16684 0.15837 -0.15284 0.12530 RFO step: Lambda0=1.260548476D-05 Lambda=-3.75682524D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00664236 RMS(Int)= 0.00003759 Iteration 2 RMS(Cart)= 0.00003331 RMS(Int)= 0.00001892 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59797 0.00568 0.00000 0.00943 0.00944 2.60741 R2 2.04623 0.00015 0.00000 -0.00120 -0.00120 2.04503 R3 2.05160 0.00020 0.00000 0.00005 0.00003 2.05164 R4 3.95806 0.00092 0.00000 0.02645 0.02647 3.98453 R5 2.59584 0.00570 0.00000 0.01022 0.01023 2.60607 R6 2.04526 0.00019 0.00000 -0.00079 -0.00079 2.04447 R7 2.05077 0.00016 0.00000 0.00044 0.00045 2.05122 R8 3.99670 0.00075 0.00000 0.00750 0.00748 4.00418 R9 2.67753 -0.00323 0.00000 -0.01192 -0.01190 2.66563 R10 2.05909 0.00002 0.00000 0.00035 0.00035 2.05945 R11 2.05874 0.00002 0.00000 0.00048 0.00048 2.05922 R12 4.36560 0.00059 0.00000 0.04114 0.04113 4.40672 R13 4.25207 0.00060 0.00000 0.05232 0.05234 4.30441 R14 4.38627 0.00071 0.00000 0.02553 0.02552 4.41180 R15 2.60061 0.00646 0.00000 0.01007 0.01006 2.61067 R16 2.04664 0.00036 0.00000 0.00006 0.00004 2.04668 R17 2.04837 0.00033 0.00000 -0.00070 -0.00070 2.04767 R18 2.04581 0.00034 0.00000 0.00020 0.00020 2.04601 R19 2.04705 0.00034 0.00000 -0.00008 -0.00008 2.04697 A1 2.10932 0.00022 0.00000 0.00074 0.00074 2.11006 A2 2.12804 -0.00005 0.00000 -0.00314 -0.00312 2.12493 A3 1.75680 -0.00009 0.00000 -0.01182 -0.01181 1.74499 A4 1.97530 -0.00013 0.00000 0.00233 0.00230 1.97759 A5 1.77828 0.00011 0.00000 0.00362 0.00361 1.78189 A6 2.11316 0.00016 0.00000 -0.00185 -0.00183 2.11133 A7 2.13188 -0.00027 0.00000 -0.00566 -0.00569 2.12619 A8 1.74840 -0.00007 0.00000 -0.00736 -0.00738 1.74102 A9 1.97454 0.00004 0.00000 0.00406 0.00401 1.97855 A10 1.77601 0.00024 0.00000 0.00755 0.00754 1.78355 A11 2.10393 0.00051 0.00000 0.00367 0.00365 2.10758 A12 2.10052 -0.00008 0.00000 -0.00394 -0.00397 2.09655 A13 2.06247 -0.00034 0.00000 0.00263 0.00260 2.06507 A14 2.10307 0.00049 0.00000 0.00406 0.00404 2.10711 A15 2.10046 -0.00007 0.00000 -0.00391 -0.00396 2.09651 A16 2.06303 -0.00034 0.00000 0.00243 0.00239 2.06542 A17 1.42265 0.00024 0.00000 -0.00720 -0.00721 1.41544 A18 1.92145 -0.00033 0.00000 -0.00311 -0.00310 1.91835 A19 1.56209 0.00005 0.00000 0.00497 0.00497 1.56705 A20 1.57893 0.00014 0.00000 -0.00322 -0.00323 1.57570 A21 1.72337 -0.00016 0.00000 -0.00224 -0.00224 1.72113 A22 2.05413 0.00009 0.00000 -0.00727 -0.00726 2.04687 A23 2.11231 0.00018 0.00000 -0.00322 -0.00322 2.10909 A24 2.10363 -0.00005 0.00000 0.00144 0.00142 2.10505 A25 1.98940 -0.00006 0.00000 0.00264 0.00266 1.99206 A26 1.91664 -0.00027 0.00000 0.00143 0.00143 1.91807 A27 1.55801 0.00017 0.00000 0.00529 0.00529 1.56329 A28 1.57151 0.00012 0.00000 -0.00117 -0.00117 1.57034 A29 1.72234 -0.00017 0.00000 0.00001 0.00001 1.72235 A30 1.27311 0.00018 0.00000 0.00809 0.00812 1.28123 A31 2.04352 0.00007 0.00000 -0.00300 -0.00300 2.04052 A32 2.11407 0.00012 0.00000 -0.00360 -0.00359 2.11048 A33 2.10652 -0.00008 0.00000 -0.00013 -0.00014 2.10638 A34 1.99146 -0.00005 0.00000 0.00168 0.00167 1.99313 D1 -2.97085 -0.00032 0.00000 -0.00404 -0.00407 -2.97492 D2 -0.02766 0.00012 0.00000 0.01143 0.01141 -0.01626 D3 0.59234 -0.00041 0.00000 -0.00438 -0.00438 0.58796 D4 -2.74766 0.00003 0.00000 0.01109 0.01109 -2.73656 D5 -1.03544 -0.00015 0.00000 -0.00764 -0.00765 -1.04309 D6 1.90775 0.00029 0.00000 0.00784 0.00782 1.91557 D7 -2.15869 0.00026 0.00000 0.01235 0.01231 -2.14639 D8 1.37501 0.00009 0.00000 0.01227 0.01224 1.38725 D9 0.90830 -0.00037 0.00000 0.00175 0.00173 0.91003 D10 3.05628 -0.00023 0.00000 -0.00032 -0.00035 3.05593 D11 -1.23755 -0.00030 0.00000 0.00237 0.00234 -1.23521 D12 3.08917 -0.00012 0.00000 -0.00067 -0.00069 3.08848 D13 -1.04604 0.00002 0.00000 -0.00274 -0.00277 -1.04881 D14 0.94331 -0.00005 0.00000 -0.00006 -0.00007 0.94324 D15 2.96133 0.00051 0.00000 0.00878 0.00879 2.97012 D16 0.01604 0.00003 0.00000 -0.00563 -0.00562 0.01042 D17 -0.58173 0.00030 0.00000 -0.00075 -0.00075 -0.58248 D18 2.75616 -0.00018 0.00000 -0.01516 -0.01515 2.74101 D19 1.03308 0.00019 0.00000 0.00542 0.00543 1.03852 D20 -1.91221 -0.00029 0.00000 -0.00899 -0.00897 -1.92118 D21 -0.90577 0.00040 0.00000 -0.00156 -0.00155 -0.90731 D22 -3.05285 0.00026 0.00000 -0.00019 -0.00020 -3.05305 D23 1.23886 0.00031 0.00000 -0.00186 -0.00187 1.23699 D24 -3.08674 0.00017 0.00000 0.00049 0.00052 -3.08621 D25 1.04937 0.00003 0.00000 0.00185 0.00187 1.05124 D26 -0.94211 0.00008 0.00000 0.00019 0.00020 -0.94191 D27 -0.00554 0.00000 0.00000 0.00459 0.00460 -0.00094 D28 -2.95290 -0.00046 0.00000 -0.00984 -0.00989 -2.96279 D29 2.94394 0.00049 0.00000 0.01796 0.01802 2.96196 D30 -0.00342 0.00003 0.00000 0.00353 0.00353 0.00011 D31 -2.15183 -0.00017 0.00000 -0.00155 -0.00151 -2.15334 D32 -0.00138 -0.00002 0.00000 0.00010 0.00012 -0.00126 D33 0.45894 -0.00005 0.00000 -0.00344 -0.00344 0.45550 D34 1.77252 0.00007 0.00000 0.00602 0.00603 1.77855 D35 -1.78864 0.00006 0.00000 0.00067 0.00068 -1.78796 D36 -0.46367 -0.00003 0.00000 0.00542 0.00540 -0.45827 D37 -0.00335 -0.00006 0.00000 0.00187 0.00185 -0.00150 D38 1.31023 0.00005 0.00000 0.01134 0.01132 1.32155 D39 -2.25094 0.00004 0.00000 0.00598 0.00596 -2.24497 D40 -1.78292 0.00006 0.00000 -0.00243 -0.00243 -1.78535 D41 -1.32260 0.00003 0.00000 -0.00598 -0.00598 -1.32858 D42 -0.00902 0.00014 0.00000 0.00349 0.00349 -0.00553 D43 2.71300 0.00013 0.00000 -0.00187 -0.00186 2.71114 D44 1.79715 -0.00009 0.00000 -0.00540 -0.00539 1.79176 D45 2.25747 -0.00012 0.00000 -0.00894 -0.00895 2.24852 D46 -2.71213 -0.00001 0.00000 0.00052 0.00052 -2.71161 D47 0.00988 -0.00002 0.00000 -0.00483 -0.00483 0.00505 Item Value Threshold Converged? Maximum Force 0.006460 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.023315 0.001800 NO RMS Displacement 0.006641 0.001200 NO Predicted change in Energy=-1.831933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271551 -1.432890 0.509979 2 6 0 -0.498926 1.378765 0.502927 3 6 0 -1.311891 0.603882 -0.297373 4 6 0 -1.198915 -0.802170 -0.293753 5 1 0 -0.074736 -2.491915 0.405825 6 1 0 -0.469749 2.454463 0.391105 7 1 0 -1.930865 1.070842 -1.063213 8 1 0 -1.734794 -1.366138 -1.056776 9 1 0 0.002554 -1.038755 1.483747 10 1 0 -0.161920 1.037947 1.476831 11 6 0 1.503831 -0.577727 -0.240071 12 6 0 1.397450 0.799670 -0.244229 13 1 0 2.070001 -1.088586 0.529008 14 1 0 1.873183 1.396749 0.523509 15 1 0 1.394164 -1.142375 -1.158383 16 1 0 1.198270 1.335970 -1.164041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820843 0.000000 3 C 2.425400 1.379071 0.000000 4 C 1.379782 2.425111 1.410588 0.000000 5 H 1.082181 3.895065 3.407197 2.146724 0.000000 6 H 3.894218 1.081888 2.146592 3.406813 4.962147 7 H 3.390713 2.144309 1.089813 2.153136 4.277443 8 H 2.144821 3.390359 2.153257 1.089692 2.482411 9 H 1.085679 2.656670 2.756521 2.158474 1.810956 10 H 2.655534 1.085459 2.158390 2.756150 3.689794 11 C 2.108522 2.896713 3.054141 2.712581 2.563819 12 C 2.887684 2.118923 2.716926 3.051140 3.663936 13 H 2.366807 3.562007 3.870988 3.383015 2.566009 14 H 3.550624 2.372266 3.383369 3.865353 4.350856 15 H 2.375382 3.563690 3.333689 2.754520 2.534890 16 H 3.553774 2.379304 2.754628 3.327994 4.328709 6 7 8 9 10 6 H 0.000000 7 H 2.482802 0.000000 8 H 4.277112 2.444863 0.000000 9 H 3.690462 3.830863 3.095127 0.000000 10 H 1.811099 3.095493 3.830499 2.083216 0.000000 11 C 3.672544 3.897753 3.431806 2.331937 2.886673 12 C 2.574572 3.438306 3.893829 2.882957 2.334621 13 H 4.361485 4.817181 4.131369 2.277794 3.225211 14 H 2.574028 4.134572 4.811273 3.217607 2.275787 15 H 4.337318 3.995397 3.138594 2.988003 3.757599 16 H 2.540038 3.141965 3.989456 3.752310 2.985488 11 12 13 14 15 11 C 0.000000 12 C 1.381505 0.000000 13 H 1.083055 2.148425 0.000000 14 H 2.148961 1.082704 2.493123 0.000000 15 H 1.083582 2.146445 1.818499 3.083078 0.000000 16 H 2.146934 1.083210 3.082986 1.818523 2.486081 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 0.335127 1.418487 0.510388 2 6 0 0.423804 -1.400962 0.509045 3 6 0 1.280453 -0.668462 -0.285582 4 6 0 1.236835 0.741451 -0.284812 5 1 0 0.191564 2.485731 0.403170 6 1 0 0.342600 -2.474115 0.398455 7 1 0 1.881910 -1.166686 -1.045658 8 1 0 1.806051 1.277000 -1.044161 9 1 0 0.034002 1.040048 1.482400 10 1 0 0.096051 -1.042242 1.479673 11 6 0 -1.474034 0.650449 -0.253103 12 6 0 -1.435586 -0.730521 -0.254504 13 1 0 -2.020618 1.189924 0.510586 14 1 0 -1.946401 -1.302094 0.510100 15 1 0 -1.329196 1.207387 -1.171249 16 1 0 -1.255557 -1.277603 -1.171911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989607 3.8703305 2.4574089 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 144.0641128650 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:\Transition structures stuff\Exercise 1\exercise1_dielsalder_TSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000397 -0.001217 0.006182 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112862818364 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 0.000411529 -0.000267381 0.000283227 2 6 0.000732046 0.000259039 0.000295701 3 6 -0.000511766 -0.000100534 -0.000443792 4 6 -0.000401585 -0.000066136 -0.000306092 5 1 0.000062994 0.000041726 -0.000025014 6 1 0.000058255 -0.000003346 0.000001761 7 1 -0.000020536 0.000008481 -0.000004685 8 1 -0.000027100 -0.000015497 0.000003146 9 1 0.000018625 0.000049810 -0.000010669 10 1 -0.000008846 -0.000003390 0.000009528 11 6 0.000089867 -0.000673197 0.000020692 12 6 -0.000242236 0.000764342 0.000124722 13 1 -0.000060613 -0.000015884 0.000022531 14 1 -0.000030536 0.000011748 0.000018892 15 1 -0.000053789 0.000006656 0.000026161 16 1 -0.000016309 0.000003563 -0.000016109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764342 RMS 0.000245133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000759731 RMS 0.000124998 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05110 0.00173 0.00720 0.00880 0.00951 Eigenvalues --- 0.01267 0.01349 0.01525 0.01622 0.01864 Eigenvalues --- 0.02116 0.02472 0.02655 0.02737 0.03205 Eigenvalues --- 0.03460 0.04105 0.04308 0.04644 0.05454 Eigenvalues --- 0.05857 0.06134 0.06645 0.08076 0.09345 Eigenvalues --- 0.10755 0.10963 0.12185 0.21725 0.22601 Eigenvalues --- 0.24964 0.26081 0.26448 0.27056 0.27205 Eigenvalues --- 0.27301 0.27689 0.27906 0.40009 0.59550 Eigenvalues --- 0.61016 0.67759 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D18 D3 1 0.54939 0.49833 0.23431 0.20851 -0.20017 D4 A17 D43 D46 R9 1 -0.17836 0.17337 0.16092 -0.15347 0.12200 RFO step: Lambda0=2.336770001D-06 Lambda=-5.93464347D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159241 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60741 0.00057 0.00000 0.00013 0.00013 2.60754 R2 2.04503 -0.00003 0.00000 -0.00041 -0.00041 2.04462 R3 2.05164 0.00004 0.00000 -0.00007 -0.00007 2.05157 R4 3.98453 -0.00001 0.00000 0.00886 0.00886 3.99339 R5 2.60607 0.00076 0.00000 0.00087 0.00087 2.60694 R6 2.04447 0.00000 0.00000 -0.00007 -0.00007 2.04440 R7 2.05122 0.00003 0.00000 0.00007 0.00007 2.05129 R8 4.00418 -0.00022 0.00000 -0.00307 -0.00307 4.00112 R9 2.66563 0.00027 0.00000 0.00123 0.00123 2.66685 R10 2.05945 0.00002 0.00000 -0.00023 -0.00023 2.05921 R11 2.05922 0.00002 0.00000 -0.00011 -0.00011 2.05911 R12 4.40672 -0.00004 0.00000 0.00150 0.00150 4.40822 R13 4.30441 -0.00004 0.00000 -0.00194 -0.00194 4.30247 R14 4.41180 -0.00008 0.00000 -0.00128 -0.00128 4.41051 R15 2.61067 0.00067 0.00000 0.00032 0.00032 2.61099 R16 2.04668 -0.00002 0.00000 -0.00030 -0.00030 2.04638 R17 2.04767 -0.00002 0.00000 -0.00031 -0.00031 2.04736 R18 2.04601 0.00001 0.00000 0.00000 0.00000 2.04602 R19 2.04697 0.00002 0.00000 0.00008 0.00008 2.04706 A1 2.11006 -0.00001 0.00000 0.00092 0.00092 2.11098 A2 2.12493 -0.00002 0.00000 -0.00026 -0.00026 2.12466 A3 1.74499 0.00004 0.00000 -0.00025 -0.00025 1.74474 A4 1.97759 0.00003 0.00000 0.00098 0.00097 1.97856 A5 1.78189 -0.00002 0.00000 -0.00066 -0.00066 1.78123 A6 2.11133 0.00000 0.00000 0.00019 0.00019 2.11152 A7 2.12619 -0.00003 0.00000 -0.00060 -0.00061 2.12558 A8 1.74102 0.00007 0.00000 0.00241 0.00241 1.74342 A9 1.97855 0.00001 0.00000 0.00019 0.00019 1.97874 A10 1.78355 -0.00007 0.00000 -0.00280 -0.00280 1.78075 A11 2.10758 -0.00007 0.00000 -0.00067 -0.00067 2.10691 A12 2.09655 0.00004 0.00000 0.00040 0.00040 2.09695 A13 2.06507 0.00003 0.00000 0.00027 0.00027 2.06533 A14 2.10711 -0.00006 0.00000 -0.00045 -0.00044 2.10667 A15 2.09651 0.00003 0.00000 0.00046 0.00046 2.09696 A16 2.06542 0.00002 0.00000 0.00010 0.00010 2.06552 A17 1.41544 0.00000 0.00000 0.00289 0.00289 1.41833 A18 1.91835 0.00002 0.00000 -0.00010 -0.00010 1.91825 A19 1.56705 0.00000 0.00000 -0.00212 -0.00212 1.56494 A20 1.57570 -0.00004 0.00000 -0.00304 -0.00303 1.57267 A21 1.72113 -0.00002 0.00000 -0.00021 -0.00021 1.72092 A22 2.04687 -0.00002 0.00000 -0.00311 -0.00311 2.04376 A23 2.10909 -0.00004 0.00000 0.00079 0.00079 2.10988 A24 2.10505 0.00003 0.00000 0.00043 0.00043 2.10548 A25 1.99206 0.00001 0.00000 0.00094 0.00094 1.99299 A26 1.91807 0.00000 0.00000 -0.00070 -0.00070 1.91737 A27 1.56329 -0.00001 0.00000 0.00032 0.00032 1.56362 A28 1.57034 -0.00001 0.00000 0.00045 0.00045 1.57079 A29 1.72235 -0.00003 0.00000 -0.00118 -0.00118 1.72117 A30 1.28123 -0.00001 0.00000 0.00064 0.00064 1.28187 A31 2.04052 0.00002 0.00000 0.00079 0.00079 2.04131 A32 2.11048 -0.00001 0.00000 0.00005 0.00005 2.11053 A33 2.10638 0.00002 0.00000 -0.00027 -0.00027 2.10611 A34 1.99313 0.00000 0.00000 0.00023 0.00023 1.99336 D1 -2.97492 0.00006 0.00000 0.00234 0.00234 -2.97258 D2 -0.01626 0.00003 0.00000 0.00311 0.00311 -0.01315 D3 0.58796 0.00004 0.00000 -0.00255 -0.00255 0.58541 D4 -2.73656 0.00001 0.00000 -0.00178 -0.00178 -2.73835 D5 -1.04309 0.00006 0.00000 0.00173 0.00173 -1.04136 D6 1.91557 0.00003 0.00000 0.00250 0.00250 1.91807 D7 -2.14639 -0.00004 0.00000 0.00233 0.00233 -2.14406 D8 1.38725 -0.00004 0.00000 -0.00223 -0.00223 1.38502 D9 0.91003 0.00005 0.00000 -0.00032 -0.00032 0.90971 D10 3.05593 0.00001 0.00000 -0.00039 -0.00039 3.05554 D11 -1.23521 0.00003 0.00000 0.00056 0.00056 -1.23465 D12 3.08848 0.00005 0.00000 0.00035 0.00035 3.08882 D13 -1.04881 0.00001 0.00000 0.00028 0.00028 -1.04853 D14 0.94324 0.00002 0.00000 0.00122 0.00122 0.94446 D15 2.97012 -0.00003 0.00000 -0.00001 -0.00001 2.97011 D16 0.01042 -0.00001 0.00000 -0.00002 -0.00002 0.01041 D17 -0.58248 -0.00009 0.00000 -0.00062 -0.00062 -0.58309 D18 2.74101 -0.00007 0.00000 -0.00062 -0.00062 2.74039 D19 1.03852 0.00001 0.00000 0.00168 0.00168 1.04019 D20 -1.92118 0.00004 0.00000 0.00167 0.00167 -1.91951 D21 -0.90731 -0.00003 0.00000 -0.00075 -0.00075 -0.90806 D22 -3.05305 -0.00001 0.00000 -0.00079 -0.00079 -3.05384 D23 1.23699 -0.00001 0.00000 -0.00101 -0.00101 1.23598 D24 -3.08621 -0.00003 0.00000 -0.00087 -0.00087 -3.08708 D25 1.05124 -0.00002 0.00000 -0.00091 -0.00091 1.05033 D26 -0.94191 -0.00001 0.00000 -0.00113 -0.00113 -0.94304 D27 -0.00094 0.00000 0.00000 0.00022 0.00022 -0.00073 D28 -2.96279 0.00002 0.00000 -0.00057 -0.00057 -2.96336 D29 2.96196 -0.00002 0.00000 0.00024 0.00024 2.96220 D30 0.00011 0.00000 0.00000 -0.00055 -0.00055 -0.00044 D31 -2.15334 0.00004 0.00000 0.00128 0.00128 -2.15206 D32 -0.00126 0.00001 0.00000 0.00036 0.00036 -0.00091 D33 0.45550 0.00001 0.00000 0.00025 0.00025 0.45575 D34 1.77855 -0.00001 0.00000 0.00031 0.00031 1.77886 D35 -1.78796 0.00001 0.00000 0.00040 0.00040 -1.78756 D36 -0.45827 0.00001 0.00000 0.00073 0.00073 -0.45754 D37 -0.00150 0.00001 0.00000 0.00062 0.00062 -0.00088 D38 1.32155 -0.00001 0.00000 0.00068 0.00068 1.32223 D39 -2.24497 0.00001 0.00000 0.00078 0.00078 -2.24420 D40 -1.78535 0.00001 0.00000 0.00271 0.00271 -1.78263 D41 -1.32858 0.00002 0.00000 0.00260 0.00260 -1.32598 D42 -0.00553 -0.00001 0.00000 0.00266 0.00266 -0.00287 D43 2.71114 0.00001 0.00000 0.00276 0.00276 2.71389 D44 1.79176 -0.00001 0.00000 -0.00334 -0.00334 1.78841 D45 2.24852 0.00000 0.00000 -0.00345 -0.00345 2.24507 D46 -2.71161 -0.00003 0.00000 -0.00339 -0.00339 -2.71500 D47 0.00505 -0.00001 0.00000 -0.00330 -0.00330 0.00176 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.005910 0.001800 NO RMS Displacement 0.001593 0.001200 NO Predicted change in Energy=-1.798890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273585 -1.434236 0.510334 2 6 0 -0.497528 1.377288 0.502312 3 6 0 -1.312258 0.603398 -0.297950 4 6 0 -1.200661 -0.803414 -0.293771 5 1 0 -0.075325 -2.492772 0.406205 6 1 0 -0.466622 2.452918 0.390661 7 1 0 -1.930922 1.070868 -1.063555 8 1 0 -1.737760 -1.367261 -1.055944 9 1 0 0.002445 -1.038137 1.482721 10 1 0 -0.161424 1.035593 1.476265 11 6 0 1.505689 -0.575977 -0.240154 12 6 0 1.398342 0.801516 -0.244091 13 1 0 2.069669 -1.087418 0.529923 14 1 0 1.873412 1.398834 0.523875 15 1 0 1.393667 -1.141078 -1.157705 16 1 0 1.198968 1.337610 -1.164034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820440 0.000000 3 C 2.425720 1.379534 0.000000 4 C 1.379852 2.425615 1.411237 0.000000 5 H 1.081966 3.894209 3.407654 2.147156 0.000000 6 H 3.893784 1.081851 2.147094 3.407486 4.961170 7 H 3.391082 2.144867 1.089689 2.153783 4.278197 8 H 2.145116 3.391001 2.153857 1.089636 2.483616 9 H 1.085644 2.654327 2.755698 2.158351 1.811325 10 H 2.654366 1.085497 2.158484 2.755900 3.688062 11 C 2.113210 2.894716 3.055339 2.716419 2.567390 12 C 2.891900 2.117299 2.718365 3.055010 3.667004 13 H 2.368862 3.558938 3.870616 3.384404 2.567358 14 H 3.554724 2.371135 3.384761 3.868896 4.353851 15 H 2.376558 3.560119 3.332328 2.755166 2.535909 16 H 3.557394 2.378315 2.755980 3.331600 4.331432 6 7 8 9 10 6 H 0.000000 7 H 2.483744 0.000000 8 H 4.278110 2.445780 0.000000 9 H 3.687829 3.830056 3.095392 0.000000 10 H 1.811212 3.095650 3.830225 2.080204 0.000000 11 C 3.669080 3.898767 3.436802 2.332731 2.884877 12 C 2.570629 3.439196 3.898440 2.883527 2.333942 13 H 4.357310 4.816856 4.133982 2.276767 3.221881 14 H 2.569941 4.135269 4.815357 3.218497 2.275862 15 H 4.333005 3.994304 3.141234 2.986293 3.754199 16 H 2.536766 3.142843 3.994044 3.752486 2.985474 11 12 13 14 15 11 C 0.000000 12 C 1.381675 0.000000 13 H 1.082896 2.148919 0.000000 14 H 2.149148 1.082705 2.493993 0.000000 15 H 1.083416 2.146715 1.818776 3.083670 0.000000 16 H 2.146962 1.083255 3.083565 1.818697 2.486331 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 0.366768 1.412603 0.509955 2 6 0 0.392999 -1.407715 0.509528 3 6 0 1.266628 -0.694960 -0.285373 4 6 0 1.253957 0.716220 -0.284990 5 1 0 0.244121 2.482161 0.402007 6 1 0 0.287647 -2.478818 0.399799 7 1 0 1.857313 -1.206665 -1.044762 8 1 0 1.835597 1.239018 -1.043728 9 1 0 0.055567 1.039380 1.480770 10 1 0 0.073615 -1.040746 1.479904 11 6 0 -1.462032 0.679272 -0.253833 12 6 0 -1.451547 -0.702363 -0.254070 13 1 0 -1.995124 1.231017 0.510402 14 1 0 -1.973708 -1.262884 0.511054 15 1 0 -1.303029 1.232725 -1.171546 16 1 0 -1.282636 -1.253523 -1.171203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992276 3.8649031 2.4551833 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 144.0417350668 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:\Transition structures stuff\Exercise 1\exercise1_dielsalder_TSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000344 0.000048 0.010411 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860422491 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 -0.000236353 -0.000027629 0.000044543 2 6 -0.000017926 0.000043503 0.000006338 3 6 0.000003383 -0.000001184 -0.000001448 4 6 0.000071785 -0.000044054 0.000063464 5 1 0.000016079 0.000014115 -0.000010105 6 1 -0.000031405 0.000017646 0.000014367 7 1 0.000008601 -0.000002643 -0.000006822 8 1 0.000014361 0.000004617 -0.000012695 9 1 0.000052076 -0.000001449 -0.000035486 10 1 0.000023629 -0.000008863 -0.000012628 11 6 0.000183801 0.000114238 -0.000078182 12 6 0.000021406 -0.000108199 -0.000013267 13 1 -0.000059133 -0.000001528 0.000007510 14 1 -0.000018223 0.000001421 0.000017237 15 1 -0.000016530 -0.000000496 0.000018262 16 1 -0.000015550 0.000000504 -0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236353 RMS 0.000055841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092031 RMS 0.000019172 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05737 0.00172 0.00725 0.00776 0.00944 Eigenvalues --- 0.01264 0.01360 0.01523 0.01656 0.01897 Eigenvalues --- 0.02112 0.02461 0.02649 0.02737 0.03200 Eigenvalues --- 0.03480 0.04101 0.04307 0.04633 0.05454 Eigenvalues --- 0.05869 0.06149 0.06663 0.08058 0.09355 Eigenvalues --- 0.10756 0.10963 0.12185 0.21726 0.22601 Eigenvalues --- 0.24963 0.26081 0.26449 0.27056 0.27201 Eigenvalues --- 0.27304 0.27687 0.27903 0.40016 0.59495 Eigenvalues --- 0.61014 0.67856 Eigenvectors required to have negative eigenvalues: R4 R8 D17 D3 D18 1 0.53606 0.50200 0.21972 -0.20858 0.19339 A17 D4 D43 D46 D7 1 0.18386 -0.18351 0.16507 -0.15973 0.12404 RFO step: Lambda0=3.300163817D-07 Lambda=-4.09021355D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045342 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60754 -0.00009 0.00000 0.00001 0.00001 2.60755 R2 2.04462 -0.00001 0.00000 -0.00002 -0.00002 2.04460 R3 2.05157 -0.00001 0.00000 -0.00010 -0.00010 2.05147 R4 3.99339 0.00009 0.00000 0.00059 0.00059 3.99398 R5 2.60694 0.00000 0.00000 0.00035 0.00035 2.60729 R6 2.04440 0.00002 0.00000 0.00010 0.00010 2.04450 R7 2.05129 0.00000 0.00000 0.00006 0.00006 2.05136 R8 4.00112 0.00003 0.00000 -0.00376 -0.00376 3.99735 R9 2.66685 0.00001 0.00000 -0.00036 -0.00036 2.66649 R10 2.05921 0.00000 0.00000 -0.00001 -0.00001 2.05920 R11 2.05911 0.00000 0.00000 0.00004 0.00004 2.05916 R12 4.40822 0.00002 0.00000 0.00027 0.00027 4.40849 R13 4.30247 -0.00001 0.00000 -0.00124 -0.00124 4.30122 R14 4.41051 0.00000 0.00000 -0.00166 -0.00166 4.40886 R15 2.61099 -0.00007 0.00000 0.00020 0.00020 2.61119 R16 2.04638 -0.00002 0.00000 -0.00013 -0.00013 2.04625 R17 2.04736 -0.00001 0.00000 -0.00009 -0.00009 2.04727 R18 2.04602 0.00001 0.00000 0.00011 0.00011 2.04613 R19 2.04706 0.00000 0.00000 0.00008 0.00008 2.04714 A1 2.11098 0.00000 0.00000 -0.00004 -0.00004 2.11094 A2 2.12466 0.00002 0.00000 0.00037 0.00037 2.12503 A3 1.74474 0.00000 0.00000 -0.00048 -0.00048 1.74426 A4 1.97856 -0.00001 0.00000 -0.00005 -0.00005 1.97851 A5 1.78123 -0.00001 0.00000 -0.00005 -0.00005 1.78118 A6 2.11152 0.00000 0.00000 -0.00037 -0.00038 2.11115 A7 2.12558 -0.00001 0.00000 -0.00024 -0.00024 2.12534 A8 1.74342 -0.00001 0.00000 0.00020 0.00020 1.74362 A9 1.97874 0.00001 0.00000 -0.00010 -0.00010 1.97864 A10 1.78075 0.00003 0.00000 0.00081 0.00081 1.78156 A11 2.10691 0.00000 0.00000 -0.00003 -0.00003 2.10688 A12 2.09695 0.00000 0.00000 -0.00014 -0.00014 2.09682 A13 2.06533 0.00000 0.00000 0.00013 0.00013 2.06546 A14 2.10667 0.00002 0.00000 0.00013 0.00013 2.10679 A15 2.09696 -0.00001 0.00000 -0.00015 -0.00015 2.09681 A16 2.06552 -0.00001 0.00000 0.00000 0.00000 2.06553 A17 1.41833 0.00003 0.00000 0.00043 0.00043 1.41877 A18 1.91825 -0.00001 0.00000 -0.00036 -0.00036 1.91789 A19 1.56494 -0.00001 0.00000 -0.00042 -0.00042 1.56452 A20 1.57267 0.00000 0.00000 0.00017 0.00017 1.57284 A21 1.72092 0.00000 0.00000 0.00003 0.00003 1.72095 A22 2.04376 -0.00001 0.00000 0.00001 0.00001 2.04377 A23 2.10988 0.00002 0.00000 0.00009 0.00009 2.10997 A24 2.10548 0.00000 0.00000 0.00009 0.00009 2.10557 A25 1.99299 -0.00001 0.00000 0.00008 0.00008 1.99307 A26 1.91737 0.00002 0.00000 0.00061 0.00061 1.91798 A27 1.56362 -0.00002 0.00000 0.00015 0.00015 1.56376 A28 1.57079 -0.00001 0.00000 0.00108 0.00108 1.57187 A29 1.72117 0.00002 0.00000 0.00024 0.00024 1.72142 A30 1.28187 -0.00002 0.00000 0.00012 0.00012 1.28199 A31 2.04131 -0.00001 0.00000 0.00132 0.00132 2.04263 A32 2.11053 0.00001 0.00000 -0.00034 -0.00035 2.11019 A33 2.10611 -0.00001 0.00000 -0.00032 -0.00032 2.10579 A34 1.99336 0.00000 0.00000 -0.00007 -0.00008 1.99328 D1 -2.97258 0.00001 0.00000 0.00060 0.00060 -2.97198 D2 -0.01315 0.00001 0.00000 0.00046 0.00046 -0.01269 D3 0.58541 -0.00003 0.00000 -0.00018 -0.00018 0.58523 D4 -2.73835 -0.00003 0.00000 -0.00031 -0.00031 -2.73866 D5 -1.04136 0.00000 0.00000 0.00018 0.00018 -1.04118 D6 1.91807 0.00000 0.00000 0.00005 0.00005 1.91811 D7 -2.14406 0.00003 0.00000 0.00084 0.00084 -2.14321 D8 1.38502 -0.00001 0.00000 0.00013 0.00013 1.38514 D9 0.90971 0.00000 0.00000 -0.00047 -0.00047 0.90924 D10 3.05554 0.00001 0.00000 -0.00064 -0.00064 3.05491 D11 -1.23465 0.00000 0.00000 -0.00056 -0.00056 -1.23522 D12 3.08882 -0.00001 0.00000 -0.00072 -0.00072 3.08811 D13 -1.04853 0.00001 0.00000 -0.00088 -0.00088 -1.04941 D14 0.94446 0.00000 0.00000 -0.00081 -0.00081 0.94365 D15 2.97011 0.00002 0.00000 0.00102 0.00102 2.97113 D16 0.01041 0.00002 0.00000 0.00124 0.00124 0.01164 D17 -0.58309 0.00003 0.00000 -0.00111 -0.00111 -0.58420 D18 2.74039 0.00002 0.00000 -0.00089 -0.00089 2.73950 D19 1.04019 0.00000 0.00000 0.00003 0.00003 1.04022 D20 -1.91951 -0.00001 0.00000 0.00025 0.00025 -1.91926 D21 -0.90806 0.00001 0.00000 -0.00040 -0.00040 -0.90846 D22 -3.05384 0.00001 0.00000 -0.00022 -0.00022 -3.05406 D23 1.23598 0.00001 0.00000 -0.00014 -0.00014 1.23584 D24 -3.08708 0.00001 0.00000 -0.00036 -0.00036 -3.08744 D25 1.05033 0.00000 0.00000 -0.00018 -0.00018 1.05014 D26 -0.94304 0.00000 0.00000 -0.00010 -0.00010 -0.94314 D27 -0.00073 0.00000 0.00000 0.00062 0.00062 -0.00011 D28 -2.96336 0.00000 0.00000 0.00076 0.00076 -2.96260 D29 2.96220 0.00000 0.00000 0.00038 0.00038 2.96258 D30 -0.00044 0.00001 0.00000 0.00052 0.00052 0.00009 D31 -2.15206 0.00000 0.00000 -0.00077 -0.00077 -2.15283 D32 -0.00091 0.00000 0.00000 0.00052 0.00052 -0.00039 D33 0.45575 0.00000 0.00000 0.00067 0.00067 0.45642 D34 1.77886 0.00000 0.00000 0.00095 0.00095 1.77981 D35 -1.78756 0.00000 0.00000 -0.00111 -0.00111 -1.78867 D36 -0.45754 0.00000 0.00000 0.00043 0.00043 -0.45711 D37 -0.00088 0.00001 0.00000 0.00058 0.00058 -0.00031 D38 1.32223 0.00000 0.00000 0.00086 0.00086 1.32309 D39 -2.24420 0.00000 0.00000 -0.00120 -0.00120 -2.24539 D40 -1.78263 0.00002 0.00000 0.00125 0.00125 -1.78138 D41 -1.32598 0.00002 0.00000 0.00140 0.00140 -1.32457 D42 -0.00287 0.00001 0.00000 0.00169 0.00169 -0.00118 D43 2.71389 0.00002 0.00000 -0.00037 -0.00037 2.71352 D44 1.78841 -0.00001 0.00000 0.00053 0.00053 1.78895 D45 2.24507 -0.00001 0.00000 0.00068 0.00068 2.24575 D46 -2.71500 -0.00001 0.00000 0.00097 0.00097 -2.71404 D47 0.00176 -0.00001 0.00000 -0.00109 -0.00109 0.00067 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001952 0.001800 NO RMS Displacement 0.000453 0.001200 YES Predicted change in Energy=-3.950051D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273846 -1.434522 0.510501 2 6 0 -0.496517 1.377127 0.502107 3 6 0 -1.311870 0.603306 -0.297911 4 6 0 -1.200581 -0.803340 -0.293726 5 1 0 -0.075518 -2.492987 0.405909 6 1 0 -0.466380 2.452864 0.390748 7 1 0 -1.930535 1.071015 -1.063358 8 1 0 -1.737544 -1.367073 -1.056112 9 1 0 0.002474 -1.038833 1.482914 10 1 0 -0.161033 1.035556 1.476354 11 6 0 1.505526 -0.575783 -0.240081 12 6 0 1.397309 0.801748 -0.244140 13 1 0 2.069129 -1.086904 0.530391 14 1 0 1.872815 1.399202 0.523532 15 1 0 1.393985 -1.141087 -1.157508 16 1 0 1.198692 1.337444 -1.164529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820465 0.000000 3 C 2.425647 1.379720 0.000000 4 C 1.379859 2.425591 1.411047 0.000000 5 H 1.081953 3.894134 3.407486 2.147129 0.000000 6 H 3.893992 1.081905 2.147084 3.407406 4.961295 7 H 3.391072 2.144946 1.089682 2.153688 4.278077 8 H 2.145050 3.390993 2.153709 1.089660 2.483449 9 H 1.085592 2.654777 2.755986 2.158530 1.811239 10 H 2.654597 1.085531 2.158537 2.755972 3.688331 11 C 2.113521 2.893592 3.054720 2.716188 2.567621 12 C 2.891911 2.115307 2.716970 3.054145 3.667024 13 H 2.368705 3.557357 3.869631 3.383871 2.567504 14 H 3.555040 2.369532 3.383850 3.868445 4.354190 15 H 2.376977 3.559455 3.332186 2.755352 2.536010 16 H 3.557793 2.377600 2.755523 3.331331 4.331523 6 7 8 9 10 6 H 0.000000 7 H 2.483482 0.000000 8 H 4.277988 2.445726 0.000000 9 H 3.688441 3.830338 3.095491 0.000000 10 H 1.811226 3.095567 3.830327 2.080834 0.000000 11 C 3.668659 3.898236 3.436503 2.332872 2.884438 12 C 2.569553 3.437757 3.897486 2.883751 2.333066 13 H 4.356404 4.816011 4.133552 2.276109 3.220762 14 H 2.568982 4.134175 4.814795 3.219100 2.275225 15 H 4.332959 3.994333 3.141310 2.986400 3.754076 16 H 2.536831 3.142178 3.993451 3.753210 2.985675 11 12 13 14 15 11 C 0.000000 12 C 1.381781 0.000000 13 H 1.082829 2.149010 0.000000 14 H 2.149086 1.082763 2.493854 0.000000 15 H 1.083366 2.146826 1.818724 3.083543 0.000000 16 H 2.146902 1.083298 3.083484 1.818738 2.486223 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 0.371499 1.411782 0.509896 2 6 0 0.387525 -1.408637 0.509559 3 6 0 1.264054 -0.698900 -0.285172 4 6 0 1.256148 0.712125 -0.285017 5 1 0 0.252176 2.481637 0.401299 6 1 0 0.279541 -2.479582 0.400304 7 1 0 1.853133 -1.212839 -1.044291 8 1 0 1.839332 1.232848 -1.044031 9 1 0 0.058814 1.040140 1.480783 10 1 0 0.069867 -1.040664 1.480161 11 6 0 -1.459713 0.683647 -0.253945 12 6 0 -1.452737 -0.698117 -0.254064 13 1 0 -1.990738 1.236859 0.510572 14 1 0 -1.977147 -1.256958 0.510833 15 1 0 -1.299383 1.236677 -1.171624 16 1 0 -1.286253 -1.249512 -1.171551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991819 3.8669080 2.4559865 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 144.0498268865 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:\Transition structures stuff\Exercise 1\exercise1_dielsalder_TSpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000075 0.000040 0.001591 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860179065 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 0.000088911 -0.000001726 0.000002778 2 6 0.000156742 0.000013755 0.000005728 3 6 -0.000062245 -0.000087566 -0.000055854 4 6 -0.000046143 0.000054424 -0.000025917 5 1 0.000000965 0.000001482 0.000000306 6 1 0.000000076 0.000004329 0.000003967 7 1 -0.000001169 -0.000001312 -0.000000690 8 1 -0.000003064 0.000000041 0.000001404 9 1 0.000006585 0.000003953 -0.000009157 10 1 -0.000007588 -0.000001235 0.000008295 11 6 -0.000052259 -0.000117927 0.000030783 12 6 -0.000096471 0.000123412 0.000041768 13 1 -0.000001068 -0.000000114 0.000004795 14 1 0.000015534 0.000003624 0.000001379 15 1 -0.000000075 0.000001382 -0.000001241 16 1 0.000001269 0.000003481 -0.000008344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156742 RMS 0.000045113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100355 RMS 0.000018538 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06515 0.00258 0.00677 0.00805 0.00980 Eigenvalues --- 0.01338 0.01365 0.01533 0.01678 0.01889 Eigenvalues --- 0.02108 0.02451 0.02644 0.02719 0.03152 Eigenvalues --- 0.03585 0.04093 0.04305 0.04607 0.05453 Eigenvalues --- 0.05878 0.06156 0.06667 0.08057 0.09355 Eigenvalues --- 0.10756 0.10962 0.12184 0.21725 0.22601 Eigenvalues --- 0.24964 0.26081 0.26448 0.27056 0.27200 Eigenvalues --- 0.27302 0.27686 0.27903 0.39876 0.59444 Eigenvalues --- 0.61006 0.67587 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D18 D3 1 0.59488 0.45473 0.23760 0.21013 -0.17658 D46 D4 A17 D43 R9 1 -0.15791 -0.15453 0.15025 0.14877 0.12883 RFO step: Lambda0=2.202986047D-07 Lambda=-1.59528975D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038867 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60755 0.00005 0.00000 -0.00015 -0.00015 2.60741 R2 2.04460 0.00000 0.00000 -0.00005 -0.00005 2.04454 R3 2.05147 0.00000 0.00000 -0.00005 -0.00005 2.05143 R4 3.99398 -0.00004 0.00000 0.00180 0.00180 3.99578 R5 2.60729 0.00010 0.00000 0.00005 0.00005 2.60735 R6 2.04450 0.00000 0.00000 0.00001 0.00001 2.04452 R7 2.05136 0.00001 0.00000 0.00003 0.00003 2.05139 R8 3.99735 -0.00008 0.00000 -0.00026 -0.00026 3.99709 R9 2.66649 -0.00004 0.00000 0.00011 0.00011 2.66661 R10 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05919 R11 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R12 4.40849 -0.00002 0.00000 -0.00039 -0.00039 4.40810 R13 4.30122 -0.00001 0.00000 -0.00101 -0.00101 4.30021 R14 4.40886 -0.00001 0.00000 -0.00018 -0.00018 4.40868 R15 2.61119 0.00009 0.00000 -0.00006 -0.00006 2.61113 R16 2.04625 0.00001 0.00000 -0.00004 -0.00004 2.04621 R17 2.04727 0.00000 0.00000 -0.00004 -0.00004 2.04722 R18 2.04613 0.00001 0.00000 0.00004 0.00004 2.04617 R19 2.04714 0.00001 0.00000 0.00004 0.00004 2.04718 A1 2.11094 0.00000 0.00000 0.00019 0.00019 2.11113 A2 2.12503 0.00000 0.00000 0.00012 0.00012 2.12515 A3 1.74426 0.00000 0.00000 -0.00020 -0.00020 1.74406 A4 1.97851 0.00000 0.00000 0.00008 0.00008 1.97859 A5 1.78118 0.00000 0.00000 0.00024 0.00024 1.78141 A6 2.11115 0.00000 0.00000 0.00003 0.00003 2.11118 A7 2.12534 -0.00001 0.00000 -0.00010 -0.00010 2.12524 A8 1.74362 0.00000 0.00000 0.00034 0.00034 1.74396 A9 1.97864 0.00000 0.00000 0.00003 0.00003 1.97867 A10 1.78156 -0.00001 0.00000 -0.00027 -0.00027 1.78128 A11 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A12 2.09682 0.00000 0.00000 0.00003 0.00003 2.09685 A13 2.06546 0.00000 0.00000 -0.00004 -0.00004 2.06543 A14 2.10679 0.00000 0.00000 0.00002 0.00002 2.10682 A15 2.09681 0.00000 0.00000 0.00005 0.00005 2.09687 A16 2.06553 0.00000 0.00000 -0.00005 -0.00005 2.06547 A17 1.41877 -0.00001 0.00000 0.00082 0.00082 1.41959 A18 1.91789 0.00000 0.00000 0.00004 0.00004 1.91793 A19 1.56452 0.00001 0.00000 -0.00049 -0.00049 1.56403 A20 1.57284 0.00000 0.00000 -0.00054 -0.00054 1.57230 A21 1.72095 0.00000 0.00000 -0.00011 -0.00011 1.72084 A22 2.04377 0.00000 0.00000 -0.00048 -0.00048 2.04329 A23 2.10997 -0.00001 0.00000 0.00017 0.00017 2.11014 A24 2.10557 0.00000 0.00000 0.00009 0.00009 2.10567 A25 1.99307 0.00000 0.00000 0.00013 0.00013 1.99320 A26 1.91798 -0.00001 0.00000 -0.00013 -0.00013 1.91785 A27 1.56376 0.00001 0.00000 0.00031 0.00031 1.56407 A28 1.57187 0.00000 0.00000 -0.00030 -0.00030 1.57158 A29 1.72142 -0.00001 0.00000 -0.00002 -0.00002 1.72140 A30 1.28199 0.00001 0.00000 0.00020 0.00020 1.28219 A31 2.04263 0.00001 0.00000 -0.00028 -0.00028 2.04235 A32 2.11019 0.00000 0.00000 -0.00001 -0.00001 2.11017 A33 2.10579 0.00000 0.00000 0.00003 0.00003 2.10583 A34 1.99328 0.00000 0.00000 0.00003 0.00003 1.99332 D1 -2.97198 0.00000 0.00000 0.00020 0.00020 -2.97177 D2 -0.01269 0.00000 0.00000 0.00034 0.00034 -0.01235 D3 0.58523 0.00001 0.00000 -0.00093 -0.00093 0.58430 D4 -2.73866 0.00001 0.00000 -0.00079 -0.00079 -2.73945 D5 -1.04118 0.00000 0.00000 0.00043 0.00043 -1.04074 D6 1.91811 0.00000 0.00000 0.00057 0.00057 1.91868 D7 -2.14321 -0.00001 0.00000 0.00074 0.00074 -2.14247 D8 1.38514 0.00000 0.00000 -0.00034 -0.00034 1.38480 D9 0.90924 0.00001 0.00000 0.00027 0.00028 0.90951 D10 3.05491 0.00000 0.00000 0.00026 0.00026 3.05517 D11 -1.23522 0.00000 0.00000 0.00040 0.00040 -1.23482 D12 3.08811 0.00000 0.00000 0.00049 0.00049 3.08860 D13 -1.04941 0.00000 0.00000 0.00048 0.00048 -1.04893 D14 0.94365 0.00000 0.00000 0.00061 0.00061 0.94427 D15 2.97113 0.00000 0.00000 0.00033 0.00033 2.97146 D16 0.01164 0.00001 0.00000 0.00033 0.00033 0.01197 D17 -0.58420 -0.00002 0.00000 0.00020 0.00020 -0.58400 D18 2.73950 -0.00002 0.00000 0.00020 0.00020 2.73971 D19 1.04022 0.00001 0.00000 0.00042 0.00042 1.04064 D20 -1.91926 0.00001 0.00000 0.00042 0.00042 -1.91884 D21 -0.90846 0.00000 0.00000 0.00035 0.00035 -0.90811 D22 -3.05406 0.00000 0.00000 0.00026 0.00026 -3.05380 D23 1.23584 0.00000 0.00000 0.00023 0.00023 1.23607 D24 -3.08744 0.00000 0.00000 0.00029 0.00029 -3.08715 D25 1.05014 0.00000 0.00000 0.00020 0.00020 1.05034 D26 -0.94314 0.00000 0.00000 0.00016 0.00016 -0.94298 D27 -0.00011 0.00000 0.00000 -0.00026 -0.00026 -0.00037 D28 -2.96260 0.00000 0.00000 -0.00041 -0.00041 -2.96301 D29 2.96258 0.00000 0.00000 -0.00026 -0.00026 2.96232 D30 0.00009 0.00000 0.00000 -0.00040 -0.00040 -0.00032 D31 -2.15283 0.00000 0.00000 0.00053 0.00053 -2.15230 D32 -0.00039 0.00000 0.00000 -0.00044 -0.00044 -0.00082 D33 0.45642 0.00000 0.00000 -0.00036 -0.00036 0.45606 D34 1.77981 0.00000 0.00000 -0.00014 -0.00014 1.77967 D35 -1.78867 0.00000 0.00000 0.00001 0.00001 -1.78866 D36 -0.45711 0.00000 0.00000 -0.00037 -0.00037 -0.45749 D37 -0.00031 0.00000 0.00000 -0.00030 -0.00030 -0.00060 D38 1.32309 0.00000 0.00000 -0.00008 -0.00008 1.32301 D39 -2.24539 0.00000 0.00000 0.00008 0.00008 -2.24532 D40 -1.78138 0.00000 0.00000 0.00007 0.00007 -1.78131 D41 -1.32457 0.00000 0.00000 0.00015 0.00015 -1.32443 D42 -0.00118 0.00000 0.00000 0.00037 0.00037 -0.00081 D43 2.71352 0.00000 0.00000 0.00052 0.00052 2.71404 D44 1.78895 0.00000 0.00000 -0.00105 -0.00105 1.78790 D45 2.24575 0.00000 0.00000 -0.00097 -0.00097 2.24478 D46 -2.71404 0.00000 0.00000 -0.00076 -0.00076 -2.71479 D47 0.00067 0.00000 0.00000 -0.00060 -0.00060 0.00006 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000389 0.001200 YES Predicted change in Energy= 3.038457D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3799 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.082 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3797 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0855 -DE/DX = 0.0 ! ! R8 R(2,12) 2.1153 -DE/DX = -0.0001 ! ! R9 R(3,4) 1.411 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 2.3329 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2761 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3331 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0001 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0834 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.9482 -DE/DX = 0.0 ! ! A2 A(4,1,9) 121.7552 -DE/DX = 0.0 ! ! A3 A(4,1,11) 99.9387 -DE/DX = 0.0 ! ! A4 A(5,1,9) 113.3603 -DE/DX = 0.0 ! ! A5 A(5,1,11) 102.0539 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.9597 -DE/DX = 0.0 ! ! A7 A(3,2,10) 121.773 -DE/DX = 0.0 ! ! A8 A(3,2,12) 99.9021 -DE/DX = 0.0 ! ! A9 A(6,2,10) 113.3678 -DE/DX = 0.0 ! ! A10 A(6,2,12) 102.0758 -DE/DX = 0.0 ! ! A11 A(2,3,4) 120.7155 -DE/DX = 0.0 ! ! A12 A(2,3,7) 120.1387 -DE/DX = 0.0 ! ! A13 A(4,3,7) 118.3424 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7103 -DE/DX = 0.0 ! ! A15 A(1,4,8) 120.1386 -DE/DX = 0.0 ! ! A16 A(3,4,8) 118.3459 -DE/DX = 0.0 ! ! A17 A(1,9,13) 81.2893 -DE/DX = 0.0 ! ! A18 A(1,11,12) 109.887 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.6404 -DE/DX = 0.0 ! ! A20 A(1,11,15) 90.1172 -DE/DX = 0.0 ! ! A21 A(9,11,12) 98.6031 -DE/DX = 0.0 ! ! A22 A(9,11,15) 117.0995 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.8922 -DE/DX = 0.0 ! ! A24 A(12,11,15) 120.6404 -DE/DX = 0.0 ! ! A25 A(13,11,15) 114.1945 -DE/DX = 0.0 ! ! A26 A(2,12,11) 109.8922 -DE/DX = 0.0 ! ! A27 A(2,12,14) 89.597 -DE/DX = 0.0 ! ! A28 A(2,12,16) 90.0616 -DE/DX = 0.0 ! ! A29 A(10,12,11) 98.6299 -DE/DX = 0.0 ! ! A30 A(10,12,14) 73.4528 -DE/DX = 0.0 ! ! A31 A(10,12,16) 117.0341 -DE/DX = 0.0 ! ! A32 A(11,12,14) 120.9047 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.6531 -DE/DX = 0.0 ! ! A34 A(14,12,16) 114.2067 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -170.2818 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.7269 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 33.5314 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -156.9137 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -59.6551 -DE/DX = 0.0 ! ! D6 D(11,1,4,8) 109.8998 -DE/DX = 0.0 ! ! D7 D(4,1,9,13) -122.7971 -DE/DX = 0.0 ! ! D8 D(5,1,9,13) 79.3628 -DE/DX = 0.0 ! ! D9 D(4,1,11,12) 52.0956 -DE/DX = 0.0 ! ! D10 D(4,1,11,13) 175.0332 -DE/DX = 0.0 ! ! D11 D(4,1,11,15) -70.7726 -DE/DX = 0.0 ! ! D12 D(5,1,11,12) 176.9356 -DE/DX = 0.0 ! ! D13 D(5,1,11,13) -60.1268 -DE/DX = 0.0 ! ! D14 D(5,1,11,15) 54.0674 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 170.233 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.6671 -DE/DX = 0.0 ! ! D17 D(10,2,3,4) -33.4721 -DE/DX = 0.0 ! ! D18 D(10,2,3,7) 156.962 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) 59.6003 -DE/DX = 0.0 ! ! D20 D(12,2,3,7) -109.9656 -DE/DX = 0.0 ! ! D21 D(3,2,12,11) -52.0509 -DE/DX = 0.0 ! ! D22 D(3,2,12,14) -174.9847 -DE/DX = 0.0 ! ! D23 D(3,2,12,16) 70.8084 -DE/DX = 0.0 ! ! D24 D(6,2,12,11) -176.8973 -DE/DX = 0.0 ! ! D25 D(6,2,12,14) 60.1688 -DE/DX = 0.0 ! ! D26 D(6,2,12,16) -54.0381 -DE/DX = 0.0 ! ! D27 D(2,3,4,1) -0.0062 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -169.7445 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.7432 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 0.0049 -DE/DX = 0.0 ! ! D31 D(1,9,11,13) -123.3482 -DE/DX = 0.0 ! ! D32 D(1,11,12,2) -0.0223 -DE/DX = 0.0 ! ! D33 D(1,11,12,10) 26.1509 -DE/DX = 0.0 ! ! D34 D(1,11,12,14) 101.9759 -DE/DX = 0.0 ! ! D35 D(1,11,12,16) -102.4832 -DE/DX = 0.0 ! ! D36 D(9,11,12,2) -26.1907 -DE/DX = 0.0 ! ! D37 D(9,11,12,10) -0.0175 -DE/DX = 0.0 ! ! D38 D(9,11,12,14) 75.8075 -DE/DX = 0.0 ! ! D39 D(9,11,12,16) -128.6515 -DE/DX = 0.0 ! ! D40 D(13,11,12,2) -102.0657 -DE/DX = 0.0 ! ! D41 D(13,11,12,10) -75.8925 -DE/DX = 0.0 ! ! D42 D(13,11,12,14) -0.0675 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) 155.4735 -DE/DX = 0.0 ! ! D44 D(15,11,12,2) 102.499 -DE/DX = 0.0 ! ! D45 D(15,11,12,10) 128.6722 -DE/DX = 0.0 ! ! D46 D(15,11,12,14) -155.5028 -DE/DX = 0.0 ! ! D47 D(15,11,12,16) 0.0382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273846 -1.434522 0.510501 2 6 0 -0.496517 1.377127 0.502107 3 6 0 -1.311870 0.603306 -0.297911 4 6 0 -1.200581 -0.803340 -0.293726 5 1 0 -0.075518 -2.492987 0.405909 6 1 0 -0.466380 2.452864 0.390748 7 1 0 -1.930535 1.071015 -1.063358 8 1 0 -1.737544 -1.367073 -1.056112 9 1 0 0.002474 -1.038833 1.482914 10 1 0 -0.161033 1.035556 1.476354 11 6 0 1.505526 -0.575783 -0.240081 12 6 0 1.397309 0.801748 -0.244140 13 1 0 2.069129 -1.086904 0.530391 14 1 0 1.872815 1.399202 0.523532 15 1 0 1.393985 -1.141087 -1.157508 16 1 0 1.198692 1.337444 -1.164529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820465 0.000000 3 C 2.425647 1.379720 0.000000 4 C 1.379859 2.425591 1.411047 0.000000 5 H 1.081953 3.894134 3.407486 2.147129 0.000000 6 H 3.893992 1.081905 2.147084 3.407406 4.961295 7 H 3.391072 2.144946 1.089682 2.153688 4.278077 8 H 2.145050 3.390993 2.153709 1.089660 2.483449 9 H 1.085592 2.654777 2.755986 2.158530 1.811239 10 H 2.654597 1.085531 2.158537 2.755972 3.688331 11 C 2.113521 2.893592 3.054720 2.716188 2.567621 12 C 2.891911 2.115307 2.716970 3.054145 3.667024 13 H 2.368705 3.557357 3.869631 3.383871 2.567504 14 H 3.555040 2.369532 3.383850 3.868445 4.354190 15 H 2.376977 3.559455 3.332186 2.755352 2.536010 16 H 3.557793 2.377600 2.755523 3.331331 4.331523 6 7 8 9 10 6 H 0.000000 7 H 2.483482 0.000000 8 H 4.277988 2.445726 0.000000 9 H 3.688441 3.830338 3.095491 0.000000 10 H 1.811226 3.095567 3.830327 2.080834 0.000000 11 C 3.668659 3.898236 3.436503 2.332872 2.884438 12 C 2.569553 3.437757 3.897486 2.883751 2.333066 13 H 4.356404 4.816011 4.133552 2.276109 3.220762 14 H 2.568982 4.134175 4.814795 3.219100 2.275225 15 H 4.332959 3.994333 3.141310 2.986400 3.754076 16 H 2.536831 3.142178 3.993451 3.753210 2.985675 11 12 13 14 15 11 C 0.000000 12 C 1.381781 0.000000 13 H 1.082829 2.149010 0.000000 14 H 2.149086 1.082763 2.493854 0.000000 15 H 1.083366 2.146826 1.818724 3.083543 0.000000 16 H 2.146902 1.083298 3.083484 1.818738 2.486223 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 0.371499 1.411782 0.509896 2 6 0 0.387525 -1.408637 0.509559 3 6 0 1.264054 -0.698900 -0.285172 4 6 0 1.256148 0.712125 -0.285017 5 1 0 0.252176 2.481637 0.401299 6 1 0 0.279541 -2.479582 0.400304 7 1 0 1.853133 -1.212839 -1.044291 8 1 0 1.839332 1.232848 -1.044031 9 1 0 0.058814 1.040140 1.480783 10 1 0 0.069867 -1.040664 1.480161 11 6 0 -1.459713 0.683647 -0.253945 12 6 0 -1.452737 -0.698117 -0.254064 13 1 0 -1.990738 1.236859 0.510572 14 1 0 -1.977147 -1.256958 0.510833 15 1 0 -1.299383 1.236677 -1.171624 16 1 0 -1.286253 -1.249512 -1.171551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991819 3.8669080 2.4559865 ********************************************************************** 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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50173 -0.46232 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32530 Alpha virt. eigenvalues -- 0.01734 0.03066 0.09828 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21823 0.22493 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268199 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268590 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153748 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865371 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865332 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862510 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850788 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280246 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862551 0.000000 0.000000 0.000000 14 H 0.000000 0.862561 0.000000 0.000000 15 H 0.000000 0.000000 0.856160 0.000000 16 H 0.000000 0.000000 0.000000 0.856146 Mulliken charges: 1 1 C -0.268199 2 C -0.268590 3 C -0.153748 4 C -0.154129 5 H 0.134629 6 H 0.134668 7 H 0.137490 8 H 0.137515 9 H 0.149175 10 H 0.149212 11 C -0.280246 12 C -0.280360 13 H 0.137449 14 H 0.137439 15 H 0.143840 16 H 0.143854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015605 2 C 0.015291 3 C -0.016258 4 C -0.016614 11 C 0.001043 12 C 0.000933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5322 Y= -0.0016 Z= 0.1478 Tot= 0.5524 N-N= 1.440498268865D+02 E-N=-2.461495875223D+02 KE=-2.102719874078D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C6H10|EJR15|12-Dec-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine||exercise1_dielsalder_TSpm6||0,1|C,-0.2738457896,-1.4345217651 ,0.5105011046|C,-0.4965171758,1.3771267385,0.5021067868|C,-1.311870094 4,0.6033055931,-0.2979109513|C,-1.2005810421,-0.8033397806,-0.29372579 78|H,-0.0755181239,-2.4929874315,0.4059088064|H,-0.4663796954,2.452863 5939,0.3907480568|H,-1.9305350778,1.0710150591,-1.063358032|H,-1.73754 43558,-1.3670734208,-1.0561124763|H,0.0024744932,-1.0388332541,1.48291 42944|H,-0.1610332481,1.0355558734,1.4763543695|C,1.505526305,-0.57578 28262,-0.2400807823|C,1.397309449,0.8017482922,-0.2441397759|H,2.06912 89264,-1.0869036792,0.5303907158|H,1.8728151049,1.3992016782,0.5235322 059|H,1.3939853528,-1.1410870363,-1.1575075995|H,1.1986919715,1.337444 3655,-1.1645289251||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RM SD=8.303e-009|RMSF=4.511e-005|Dipole=0.2082866,0.0161116,0.0599022|PG= C01 [X(C6H10)]||@ It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 11:01:21 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=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:\Transition structures stuff\Exercise 1\exercise1_dielsalder_TSpm6.chk" -------------------------- exercise1_dielsalder_TSpm6 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2738457896,-1.4345217651,0.5105011046 C,0,-0.4965171758,1.3771267385,0.5021067868 C,0,-1.3118700944,0.6033055931,-0.2979109513 C,0,-1.2005810421,-0.8033397806,-0.2937257978 H,0,-0.0755181239,-2.4929874315,0.4059088064 H,0,-0.4663796954,2.4528635939,0.3907480568 H,0,-1.9305350778,1.0710150591,-1.063358032 H,0,-1.7375443558,-1.3670734208,-1.0561124763 H,0,0.0024744932,-1.0388332541,1.4829142944 H,0,-0.1610332481,1.0355558734,1.4763543695 C,0,1.505526305,-0.5757828262,-0.2400807823 C,0,1.397309449,0.8017482922,-0.2441397759 H,0,2.0691289264,-1.0869036792,0.5303907158 H,0,1.8728151049,1.3992016782,0.5235322059 H,0,1.3939853528,-1.1410870363,-1.1575075995 H,0,1.1986919715,1.3374443655,-1.1645289251 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3799 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.082 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1135 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3797 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0855 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.1153 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.411 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0897 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3329 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.2761 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.3331 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.0834 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.9482 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 121.7552 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 99.9387 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 113.3603 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 102.0539 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.9597 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 121.773 calculate D2E/DX2 analytically ! ! A8 A(3,2,12) 99.9021 calculate D2E/DX2 analytically ! ! A9 A(6,2,10) 113.3678 calculate D2E/DX2 analytically ! ! A10 A(6,2,12) 102.0758 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 120.7155 calculate D2E/DX2 analytically ! ! A12 A(2,3,7) 120.1387 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 118.3424 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 120.7103 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 120.1386 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 118.3459 calculate D2E/DX2 analytically ! ! A17 A(1,9,13) 81.2893 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 109.887 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 89.6404 calculate D2E/DX2 analytically ! ! A20 A(1,11,15) 90.1172 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 98.6031 calculate D2E/DX2 analytically ! ! A22 A(9,11,15) 117.0995 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 120.8922 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 120.6404 calculate D2E/DX2 analytically ! ! A25 A(13,11,15) 114.1945 calculate D2E/DX2 analytically ! ! A26 A(2,12,11) 109.8922 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 89.597 calculate D2E/DX2 analytically ! ! A28 A(2,12,16) 90.0616 calculate D2E/DX2 analytically ! ! A29 A(10,12,11) 98.6299 calculate D2E/DX2 analytically ! ! A30 A(10,12,14) 73.4528 calculate D2E/DX2 analytically ! ! A31 A(10,12,16) 117.0341 calculate D2E/DX2 analytically ! ! A32 A(11,12,14) 120.9047 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 120.6531 calculate D2E/DX2 analytically ! ! A34 A(14,12,16) 114.2067 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -170.2818 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.7269 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 33.5314 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -156.9137 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,3) -59.6551 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,8) 109.8998 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,13) -122.7971 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,13) 79.3628 calculate D2E/DX2 analytically ! ! D9 D(4,1,11,12) 52.0956 calculate D2E/DX2 analytically ! ! D10 D(4,1,11,13) 175.0332 calculate D2E/DX2 analytically ! ! D11 D(4,1,11,15) -70.7726 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,12) 176.9356 calculate D2E/DX2 analytically ! ! D13 D(5,1,11,13) -60.1268 calculate D2E/DX2 analytically ! ! D14 D(5,1,11,15) 54.0674 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) 170.233 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,7) 0.6671 calculate D2E/DX2 analytically ! ! D17 D(10,2,3,4) -33.4721 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,7) 156.962 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,4) 59.6003 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,7) -109.9656 calculate D2E/DX2 analytically ! ! D21 D(3,2,12,11) -52.0509 calculate D2E/DX2 analytically ! ! D22 D(3,2,12,14) -174.9847 calculate D2E/DX2 analytically ! ! D23 D(3,2,12,16) 70.8084 calculate D2E/DX2 analytically ! ! D24 D(6,2,12,11) -176.8973 calculate D2E/DX2 analytically ! ! D25 D(6,2,12,14) 60.1688 calculate D2E/DX2 analytically ! ! D26 D(6,2,12,16) -54.0381 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,1) -0.0062 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,8) -169.7445 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 169.7432 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,8) 0.0049 calculate D2E/DX2 analytically ! ! D31 D(1,9,11,13) -123.3482 calculate D2E/DX2 analytically ! ! D32 D(1,11,12,2) -0.0223 calculate D2E/DX2 analytically ! ! D33 D(1,11,12,10) 26.1509 calculate D2E/DX2 analytically ! ! D34 D(1,11,12,14) 101.9759 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,16) -102.4832 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,2) -26.1907 calculate D2E/DX2 analytically ! ! D37 D(9,11,12,10) -0.0175 calculate D2E/DX2 analytically ! ! D38 D(9,11,12,14) 75.8075 calculate D2E/DX2 analytically ! ! D39 D(9,11,12,16) -128.6515 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,2) -102.0657 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,10) -75.8925 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,14) -0.0675 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 155.4735 calculate D2E/DX2 analytically ! ! D44 D(15,11,12,2) 102.499 calculate D2E/DX2 analytically ! ! D45 D(15,11,12,10) 128.6722 calculate D2E/DX2 analytically ! ! D46 D(15,11,12,14) -155.5028 calculate D2E/DX2 analytically ! ! D47 D(15,11,12,16) 0.0382 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273846 -1.434522 0.510501 2 6 0 -0.496517 1.377127 0.502107 3 6 0 -1.311870 0.603306 -0.297911 4 6 0 -1.200581 -0.803340 -0.293726 5 1 0 -0.075518 -2.492987 0.405909 6 1 0 -0.466380 2.452864 0.390748 7 1 0 -1.930535 1.071015 -1.063358 8 1 0 -1.737544 -1.367073 -1.056112 9 1 0 0.002474 -1.038833 1.482914 10 1 0 -0.161033 1.035556 1.476354 11 6 0 1.505526 -0.575783 -0.240081 12 6 0 1.397309 0.801748 -0.244140 13 1 0 2.069129 -1.086904 0.530391 14 1 0 1.872815 1.399202 0.523532 15 1 0 1.393985 -1.141087 -1.157508 16 1 0 1.198692 1.337444 -1.164529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820465 0.000000 3 C 2.425647 1.379720 0.000000 4 C 1.379859 2.425591 1.411047 0.000000 5 H 1.081953 3.894134 3.407486 2.147129 0.000000 6 H 3.893992 1.081905 2.147084 3.407406 4.961295 7 H 3.391072 2.144946 1.089682 2.153688 4.278077 8 H 2.145050 3.390993 2.153709 1.089660 2.483449 9 H 1.085592 2.654777 2.755986 2.158530 1.811239 10 H 2.654597 1.085531 2.158537 2.755972 3.688331 11 C 2.113521 2.893592 3.054720 2.716188 2.567621 12 C 2.891911 2.115307 2.716970 3.054145 3.667024 13 H 2.368705 3.557357 3.869631 3.383871 2.567504 14 H 3.555040 2.369532 3.383850 3.868445 4.354190 15 H 2.376977 3.559455 3.332186 2.755352 2.536010 16 H 3.557793 2.377600 2.755523 3.331331 4.331523 6 7 8 9 10 6 H 0.000000 7 H 2.483482 0.000000 8 H 4.277988 2.445726 0.000000 9 H 3.688441 3.830338 3.095491 0.000000 10 H 1.811226 3.095567 3.830327 2.080834 0.000000 11 C 3.668659 3.898236 3.436503 2.332872 2.884438 12 C 2.569553 3.437757 3.897486 2.883751 2.333066 13 H 4.356404 4.816011 4.133552 2.276109 3.220762 14 H 2.568982 4.134175 4.814795 3.219100 2.275225 15 H 4.332959 3.994333 3.141310 2.986400 3.754076 16 H 2.536831 3.142178 3.993451 3.753210 2.985675 11 12 13 14 15 11 C 0.000000 12 C 1.381781 0.000000 13 H 1.082829 2.149010 0.000000 14 H 2.149086 1.082763 2.493854 0.000000 15 H 1.083366 2.146826 1.818724 3.083543 0.000000 16 H 2.146902 1.083298 3.083484 1.818738 2.486223 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 0.371499 1.411782 0.509896 2 6 0 0.387525 -1.408637 0.509559 3 6 0 1.264054 -0.698900 -0.285172 4 6 0 1.256148 0.712125 -0.285017 5 1 0 0.252176 2.481637 0.401299 6 1 0 0.279541 -2.479582 0.400304 7 1 0 1.853133 -1.212839 -1.044291 8 1 0 1.839332 1.232848 -1.044031 9 1 0 0.058814 1.040140 1.480783 10 1 0 0.069867 -1.040664 1.480161 11 6 0 -1.459713 0.683647 -0.253945 12 6 0 -1.452737 -0.698117 -0.254064 13 1 0 -1.990738 1.236859 0.510572 14 1 0 -1.977147 -1.256958 0.510833 15 1 0 -1.299383 1.236677 -1.171624 16 1 0 -1.286253 -1.249512 -1.171551 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991819 3.8669080 2.4559865 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 144.0498268865 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:\Transition structures stuff\Exercise 1\exercise1_dielsalder_TSpm6.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=895192. 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(RPM6) = 0.112860179065 A.U. after 2 cycles NFock= 1 Conv=0.65D-09 -V/T= 1.0054 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=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.88D-03 Max=3.25D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.39D-04 Max=8.88D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.70D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.23D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.89D-07 Max=4.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=9.88D-08 Max=1.24D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=2.06D-08 Max=1.47D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.65D-09 Max=1.35D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.50 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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53046 -0.51234 Alpha occ. eigenvalues -- -0.50173 -0.46232 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32530 Alpha virt. eigenvalues -- 0.01734 0.03066 0.09828 0.18496 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21629 0.21823 0.22493 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268199 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268590 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153748 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154129 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865371 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865332 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862510 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850825 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850788 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280246 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280360 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 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 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862551 0.000000 0.000000 0.000000 14 H 0.000000 0.862561 0.000000 0.000000 15 H 0.000000 0.000000 0.856160 0.000000 16 H 0.000000 0.000000 0.000000 0.856146 Mulliken charges: 1 1 C -0.268199 2 C -0.268590 3 C -0.153748 4 C -0.154129 5 H 0.134629 6 H 0.134668 7 H 0.137490 8 H 0.137515 9 H 0.149175 10 H 0.149212 11 C -0.280246 12 C -0.280360 13 H 0.137449 14 H 0.137439 15 H 0.143840 16 H 0.143854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015605 2 C 0.015291 3 C -0.016258 4 C -0.016614 11 C 0.001043 12 C 0.000933 APT charges: 1 1 C -0.219146 2 C -0.220026 3 C -0.193797 4 C -0.194982 5 H 0.154880 6 H 0.154855 7 H 0.154199 8 H 0.154331 9 H 0.122160 10 H 0.122256 11 C -0.303761 12 C -0.303735 13 H 0.150696 14 H 0.150641 15 H 0.135678 16 H 0.135674 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057894 2 C 0.057085 3 C -0.039598 4 C -0.040652 11 C -0.017387 12 C -0.017419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5322 Y= -0.0016 Z= 0.1478 Tot= 0.5524 N-N= 1.440498268865D+02 E-N=-2.461495875229D+02 KE=-2.102719874061D+01 Exact polarizability: 62.783 -0.028 67.153 -6.695 -0.043 33.561 Approx polarizability: 52.504 -0.034 60.150 -7.623 -0.047 24.971 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 --- -950.0932 -3.4207 -0.6734 -0.0070 0.1930 2.7472 Low frequencies --- 4.6085 144.9302 200.4128 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5076858 4.9081564 3.6306690 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 -- -950.0932 144.9300 200.4128 Red. masses -- 6.8269 2.0453 4.7309 Frc consts -- 3.6308 0.0253 0.1120 IR Inten -- 15.7308 0.5788 2.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.11 2 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.25 0.14 -0.11 3 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 4 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 5 1 0.10 0.06 0.06 -0.06 -0.04 0.14 0.25 0.14 0.10 6 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 7 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 8 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 9 1 -0.25 -0.08 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 11 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 12 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 13 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 14 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 15 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.18 -0.30 -0.09 16 1 0.19 -0.05 0.08 -0.20 -0.21 0.29 -0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.3263 355.1118 406.9934 Red. masses -- 2.6555 2.7489 2.0299 Frc consts -- 0.1160 0.2042 0.1981 IR Inten -- 0.4116 0.6343 1.2582 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.01 0.22 -0.01 0.05 0.01 0.06 2 6 0.03 0.07 0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 3 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 0.03 0.12 4 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 5 1 0.03 -0.06 0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 6 1 0.03 0.06 0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 7 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 0.39 -0.01 0.36 8 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 9 1 0.13 -0.22 0.14 0.02 0.47 0.07 0.28 -0.02 0.13 10 1 0.12 0.22 0.14 0.02 -0.47 0.07 -0.28 -0.02 -0.13 11 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 0.02 12 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 13 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 14 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 15 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 16 1 0.20 0.00 -0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.3861 592.4479 662.2322 Red. masses -- 3.6323 2.3566 1.0870 Frc consts -- 0.4675 0.4873 0.2809 IR Inten -- 3.5507 3.2444 6.0307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 2 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 3 6 -0.08 0.04 -0.07 -0.13 0.13 0.13 0.00 0.00 0.02 4 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 5 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 6 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 7 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 8 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 10 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 11 6 0.27 -0.06 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 13 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.07 0.29 14 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 15 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 16 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 713.1153 796.8875 863.2431 Red. masses -- 1.1621 1.2234 1.0313 Frc consts -- 0.3482 0.4577 0.4528 IR Inten -- 23.7511 0.0037 9.0386 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 2 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 3 6 0.05 0.01 0.03 -0.07 0.02 -0.03 0.01 0.00 0.00 4 6 0.05 -0.01 0.03 0.07 0.02 0.03 0.01 0.00 0.00 5 1 -0.31 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 6 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 -0.01 7 1 -0.29 0.02 -0.24 0.05 0.01 0.06 -0.03 0.00 -0.03 8 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 9 1 0.29 0.16 0.18 0.36 0.14 0.20 -0.02 0.01 -0.01 10 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 -0.02 -0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 0.01 0.00 -0.03 12 6 -0.03 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 -0.03 13 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 -0.21 -0.42 0.16 14 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 -0.22 0.42 0.16 15 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 0.04 0.42 0.26 16 1 0.01 0.02 -0.02 0.03 -0.02 0.03 0.05 -0.42 0.26 13 14 15 A A A Frequencies -- 897.8822 924.1908 926.9597 Red. masses -- 1.2701 1.1334 1.0664 Frc consts -- 0.6033 0.5704 0.5399 IR Inten -- 8.9717 26.7252 0.8837 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.06 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 3 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 4 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 5 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 6 1 0.32 -0.02 -0.06 0.45 -0.02 0.02 0.01 0.00 -0.02 7 1 0.20 -0.06 0.20 -0.33 0.02 -0.27 0.00 0.02 -0.03 8 1 0.20 0.06 0.19 -0.33 -0.03 -0.27 0.00 0.02 0.03 9 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 12 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 13 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 14 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 15 1 -0.23 0.01 -0.07 -0.10 -0.02 -0.03 -0.46 -0.03 -0.13 16 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.6706 973.5079 1035.6119 Red. masses -- 1.3245 1.4211 1.1318 Frc consts -- 0.7113 0.7935 0.7152 IR Inten -- 5.4500 2.0865 0.7734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 2 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 3 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 4 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 5 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 6 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.20 0.07 -0.27 7 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 8 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.42 0.03 -0.07 0.00 9 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 10 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.01 -0.12 11 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 13 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 14 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 15 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 16 1 -0.20 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8553 1092.1855 1092.8110 Red. masses -- 1.4822 1.2325 1.3091 Frc consts -- 0.9589 0.8662 0.9211 IR Inten -- 10.1270 92.1886 21.0356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 0.03 0.00 0.03 0.08 0.04 0.05 2 6 0.01 0.10 0.04 0.08 -0.03 0.06 -0.03 0.02 -0.01 3 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 -0.02 -0.01 4 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 -0.01 -0.01 -0.01 5 1 -0.39 0.05 0.28 -0.10 -0.02 -0.10 -0.40 -0.05 -0.15 6 1 0.39 0.05 -0.28 -0.36 0.05 -0.18 0.18 -0.01 0.02 7 1 0.04 -0.20 0.06 0.00 -0.02 -0.01 0.00 -0.09 0.03 8 1 -0.04 -0.20 -0.06 0.00 0.08 0.02 0.00 -0.04 -0.03 9 1 0.15 -0.31 -0.10 -0.17 0.01 -0.04 -0.43 -0.15 -0.18 10 1 -0.15 -0.31 0.10 -0.43 0.10 -0.16 0.15 -0.10 0.09 11 6 -0.03 0.00 -0.01 0.01 0.00 0.01 0.10 0.01 0.03 12 6 0.03 0.00 0.01 0.08 -0.01 0.03 -0.06 0.01 -0.01 13 1 0.13 0.02 0.08 -0.17 -0.03 -0.09 -0.37 -0.12 -0.19 14 1 -0.13 0.01 -0.08 -0.39 0.10 -0.20 0.11 -0.05 0.05 15 1 0.20 0.04 0.05 -0.19 -0.07 -0.07 -0.47 -0.05 -0.11 16 1 -0.20 0.04 -0.06 -0.47 0.08 -0.13 0.15 0.03 0.02 22 23 24 A A A Frequencies -- 1132.4117 1176.4718 1247.8470 Red. masses -- 1.4924 1.2990 1.1550 Frc consts -- 1.1276 1.0593 1.0596 IR Inten -- 0.3246 3.2386 0.8765 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 2 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 3 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 4 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 5 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 6 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 7 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 8 1 -0.01 -0.01 -0.01 0.21 -0.60 -0.13 -0.26 0.55 0.22 9 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 10 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 14 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 15 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 16 1 0.04 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0735 1306.1039 1324.1436 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1897 0.3282 23.9198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 6 1 -0.16 -0.02 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 7 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 1 0.19 -0.29 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 9 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 10 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 13 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 14 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.08 -0.39 -0.29 15 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.40 -0.26 16 1 0.02 0.01 0.00 -0.10 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2286 1388.7297 1443.9033 Red. masses -- 1.1036 2.1701 3.8975 Frc consts -- 1.1471 2.4658 4.7876 IR Inten -- 9.6602 15.5275 1.3782 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.10 0.07 0.12 0.03 0.08 0.06 2 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 3 6 0.02 0.03 -0.03 0.07 -0.12 -0.07 0.05 0.22 -0.04 4 6 -0.02 0.03 0.03 0.07 0.12 -0.07 0.05 -0.21 -0.04 5 1 0.26 0.01 -0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 6 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 7 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 8 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 9 1 0.15 -0.43 -0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 10 1 -0.14 -0.44 0.09 0.00 0.32 -0.01 -0.25 0.08 -0.09 11 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.25 -0.03 12 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 13 1 0.00 0.00 -0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 14 1 0.00 0.00 0.01 0.05 0.02 0.08 0.14 0.04 0.31 15 1 0.00 0.02 0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 16 1 0.00 0.02 -0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.9298 1609.7032 2704.6760 Red. masses -- 8.9494 7.0497 1.0872 Frc consts -- 13.5988 10.7625 4.6858 IR Inten -- 1.5947 0.1680 0.7447 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.15 -0.14 -0.20 0.18 0.20 0.00 -0.01 0.01 2 6 0.11 0.14 -0.12 0.20 0.19 -0.21 0.00 -0.01 -0.01 3 6 -0.13 -0.34 0.11 -0.25 -0.22 0.24 0.00 0.00 0.00 4 6 -0.15 0.35 0.13 0.24 -0.20 -0.23 0.00 0.00 0.00 5 1 0.05 -0.10 -0.04 0.02 0.16 -0.09 -0.01 0.09 0.00 6 1 0.05 0.09 -0.05 -0.02 0.16 0.09 0.01 0.08 0.00 7 1 0.01 -0.04 0.07 0.08 0.37 0.00 0.02 -0.02 -0.03 8 1 0.02 0.01 0.07 -0.08 0.37 0.01 -0.02 -0.02 0.03 9 1 0.12 0.14 -0.02 -0.09 -0.16 0.09 0.05 0.05 -0.14 10 1 0.11 -0.13 -0.01 0.10 -0.17 -0.09 -0.05 0.04 0.13 11 6 0.01 0.39 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.05 12 6 0.01 -0.39 0.00 0.01 -0.02 0.01 -0.02 0.00 0.05 13 1 -0.11 -0.01 0.18 0.05 0.03 0.02 -0.24 0.27 0.33 14 1 -0.11 0.00 0.18 -0.06 0.03 -0.01 0.23 0.27 -0.33 15 1 0.08 0.00 -0.19 0.01 0.02 0.01 -0.06 -0.26 0.39 16 1 0.08 0.00 -0.19 0.00 0.02 -0.02 0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7097 2711.7425 2735.8032 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4473 10.0071 86.9554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.01 0.04 -0.04 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 5 1 -0.06 0.36 -0.01 0.05 -0.36 0.01 -0.01 0.06 0.00 6 1 -0.05 -0.35 -0.01 -0.05 -0.37 -0.02 -0.01 -0.06 0.00 7 1 -0.09 0.08 0.11 -0.11 0.10 0.14 -0.02 0.02 0.02 8 1 -0.09 -0.08 0.11 0.11 0.10 -0.13 -0.02 -0.02 0.02 9 1 0.18 0.17 -0.53 -0.16 -0.15 0.48 0.01 0.01 -0.03 10 1 0.18 -0.16 -0.52 0.17 -0.16 -0.50 0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 12 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.00 0.06 13 1 -0.03 0.03 0.04 -0.06 0.07 0.09 0.24 -0.28 -0.34 14 1 -0.03 -0.04 0.05 0.06 0.07 -0.08 0.24 0.29 -0.35 15 1 0.00 -0.01 0.02 -0.01 -0.07 0.10 0.06 0.27 -0.39 16 1 0.00 0.02 0.02 0.02 -0.07 -0.10 0.07 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0773 2758.4402 2762.5912 Red. masses -- 1.0730 1.0530 1.0517 Frc consts -- 4.7882 4.7205 4.7289 IR Inten -- 65.9802 90.8920 28.3055 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 2 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 3 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 4 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 5 1 -0.02 0.16 -0.01 -0.04 0.29 -0.03 -0.06 0.50 -0.05 6 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 0.05 0.50 0.05 7 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.01 8 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 9 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.11 -0.13 0.32 10 1 -0.04 0.03 0.11 -0.02 0.03 0.07 0.10 -0.13 -0.31 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 12 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 13 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.11 -0.16 14 1 0.01 0.01 -0.02 0.18 0.19 -0.28 -0.11 -0.12 0.16 15 1 0.01 0.02 -0.04 -0.06 -0.21 0.36 -0.04 -0.13 0.21 16 1 -0.01 0.02 0.04 -0.07 0.21 0.35 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7567 2771.6715 2774.1513 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.9214 24.8237 140.6234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 2 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 3 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 0.03 -0.25 0.03 6 1 0.01 0.11 0.02 -0.06 -0.51 -0.05 -0.03 -0.27 -0.03 7 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 8 1 0.33 0.29 -0.42 0.03 0.03 -0.04 0.04 0.03 -0.05 9 1 0.07 0.07 -0.19 -0.09 -0.12 0.29 0.06 0.07 -0.18 10 1 0.07 -0.07 -0.21 -0.09 0.11 0.29 -0.06 0.07 0.19 11 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 12 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 13 1 -0.07 0.07 0.10 -0.13 0.13 0.19 0.21 -0.22 -0.30 14 1 -0.07 -0.08 0.11 -0.12 -0.12 0.17 -0.21 -0.23 0.31 15 1 0.03 0.10 -0.16 0.04 0.12 -0.21 -0.07 -0.22 0.37 16 1 0.03 -0.10 -0.17 0.03 -0.11 -0.19 0.07 -0.23 -0.38 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 -- 410.24474 466.71429 734.83353 X 0.99964 -0.00224 -0.02684 Y 0.00224 1.00000 -0.00016 Z 0.02685 0.00010 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18558 0.11787 Rotational constants (GHZ): 4.39918 3.86691 2.45599 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.4 (Joules/Mol) 81.09378 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.52 288.35 391.82 510.93 585.57 (Kelvin) 672.46 852.40 952.80 1026.01 1146.54 1242.01 1291.85 1329.70 1333.69 1373.56 1400.66 1490.01 1507.63 1571.41 1572.31 1629.29 1692.68 1795.37 1867.64 1879.19 1905.14 1911.02 1998.07 2077.45 2310.57 2316.00 3891.42 3897.22 3901.59 3936.21 3959.62 3968.78 3974.75 3976.42 3987.81 3991.38 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.936 Vibration 1 0.616 1.908 2.738 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.937 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129089D-45 -45.889112 -105.663585 Total V=0 0.357251D+14 13.552973 31.206873 Vib (Bot) 0.328929D-58 -58.482897 -134.661848 Vib (Bot) 1 0.140110D+01 0.146468 0.337256 Vib (Bot) 2 0.994766D+00 -0.002279 -0.005248 Vib (Bot) 3 0.708825D+00 -0.149461 -0.344147 Vib (Bot) 4 0.517821D+00 -0.285820 -0.658125 Vib (Bot) 5 0.435681D+00 -0.360831 -0.830845 Vib (Bot) 6 0.361682D+00 -0.441673 -1.016990 Vib (Bot) 7 0.253994D+00 -0.595176 -1.370444 Vib (V=0) 0.910307D+01 0.959188 2.208611 Vib (V=0) 1 0.198764D+01 0.298338 0.686948 Vib (V=0) 2 0.161336D+01 0.207730 0.478316 Vib (V=0) 3 0.136743D+01 0.135905 0.312932 Vib (V=0) 4 0.121982D+01 0.086295 0.198702 Vib (V=0) 5 0.116319D+01 0.065650 0.151164 Vib (V=0) 6 0.111710D+01 0.048093 0.110737 Vib (V=0) 7 0.106081D+01 0.025640 0.059037 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134273D+06 5.127988 11.807629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088910 -0.000001726 0.000002777 2 6 0.000156742 0.000013754 0.000005728 3 6 -0.000062246 -0.000087566 -0.000055854 4 6 -0.000046143 0.000054423 -0.000025916 5 1 0.000000965 0.000001482 0.000000306 6 1 0.000000076 0.000004329 0.000003967 7 1 -0.000001168 -0.000001312 -0.000000690 8 1 -0.000003064 0.000000041 0.000001404 9 1 0.000006585 0.000003953 -0.000009157 10 1 -0.000007588 -0.000001235 0.000008295 11 6 -0.000052259 -0.000117926 0.000030783 12 6 -0.000096471 0.000123412 0.000041768 13 1 -0.000001068 -0.000000114 0.000004795 14 1 0.000015534 0.000003624 0.000001379 15 1 -0.000000075 0.000001382 -0.000001241 16 1 0.000001269 0.000003481 -0.000008344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156742 RMS 0.000045113 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000100355 RMS 0.000018538 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 --- -0.09153 0.00164 0.00615 0.00754 0.01017 Eigenvalues --- 0.01230 0.01521 0.01631 0.01866 0.02017 Eigenvalues --- 0.02121 0.02503 0.02570 0.02873 0.03190 Eigenvalues --- 0.03912 0.04280 0.04496 0.04598 0.05590 Eigenvalues --- 0.06032 0.06100 0.06878 0.08287 0.09894 Eigenvalues --- 0.10822 0.10938 0.12413 0.21574 0.22378 Eigenvalues --- 0.24864 0.26006 0.26487 0.26986 0.27081 Eigenvalues --- 0.27194 0.27698 0.27825 0.39933 0.54358 Eigenvalues --- 0.55803 0.63930 Eigenvectors required to have negative eigenvalues: R8 R4 D17 D18 D3 1 0.56882 0.51764 0.21214 0.19258 -0.17149 A17 R9 R15 D4 R5 1 0.16757 0.15605 -0.15386 -0.15366 -0.13794 Angle between quadratic step and forces= 90.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039853 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60755 0.00005 0.00000 -0.00018 -0.00018 2.60738 R2 2.04460 0.00000 0.00000 -0.00006 -0.00006 2.04454 R3 2.05147 0.00000 0.00000 -0.00006 -0.00006 2.05141 R4 3.99398 -0.00004 0.00000 0.00229 0.00229 3.99626 R5 2.60729 0.00010 0.00000 0.00009 0.00009 2.60738 R6 2.04450 0.00000 0.00000 0.00003 0.00003 2.04454 R7 2.05136 0.00001 0.00000 0.00005 0.00005 2.05141 R8 3.99735 -0.00008 0.00000 -0.00109 -0.00109 3.99626 R9 2.66649 -0.00004 0.00000 0.00011 0.00011 2.66661 R10 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R11 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R12 4.40849 -0.00002 0.00000 -0.00010 -0.00010 4.40839 R13 4.30122 -0.00001 0.00000 -0.00135 -0.00135 4.29987 R14 4.40886 -0.00001 0.00000 -0.00047 -0.00047 4.40838 R15 2.61119 0.00009 0.00000 -0.00005 -0.00005 2.61114 R16 2.04625 0.00001 0.00000 -0.00006 -0.00006 2.04619 R17 2.04727 0.00000 0.00000 -0.00007 -0.00007 2.04720 R18 2.04613 0.00001 0.00000 0.00006 0.00006 2.04619 R19 2.04714 0.00001 0.00000 0.00006 0.00006 2.04720 A1 2.11094 0.00000 0.00000 0.00018 0.00018 2.11113 A2 2.12503 0.00000 0.00000 0.00018 0.00018 2.12521 A3 1.74426 0.00000 0.00000 -0.00025 -0.00025 1.74401 A4 1.97851 0.00000 0.00000 0.00011 0.00011 1.97862 A5 1.78118 0.00000 0.00000 0.00017 0.00017 1.78134 A6 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A7 2.12534 -0.00001 0.00000 -0.00013 -0.00013 2.12521 A8 1.74362 0.00000 0.00000 0.00039 0.00039 1.74401 A9 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A10 1.78156 -0.00001 0.00000 -0.00022 -0.00022 1.78134 A11 2.10688 0.00000 0.00000 -0.00004 -0.00004 2.10684 A12 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A13 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A14 2.10679 0.00000 0.00000 0.00005 0.00005 2.10684 A15 2.09681 0.00000 0.00000 0.00004 0.00004 2.09686 A16 2.06553 0.00000 0.00000 -0.00007 -0.00007 2.06545 A17 1.41877 -0.00001 0.00000 0.00118 0.00118 1.41994 A18 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A19 1.56452 0.00001 0.00000 -0.00052 -0.00052 1.56401 A20 1.57284 0.00000 0.00000 -0.00076 -0.00076 1.57209 A21 1.72095 0.00000 0.00000 0.00018 0.00018 1.72113 A22 2.04377 0.00000 0.00000 -0.00081 -0.00081 2.04296 A23 2.10997 -0.00001 0.00000 0.00016 0.00016 2.11013 A24 2.10557 0.00000 0.00000 0.00017 0.00017 2.10574 A25 1.99307 0.00000 0.00000 0.00018 0.00018 1.99325 A26 1.91798 -0.00001 0.00000 -0.00008 -0.00008 1.91790 A27 1.56376 0.00001 0.00000 0.00024 0.00024 1.56401 A28 1.57187 0.00000 0.00000 0.00022 0.00022 1.57209 A29 1.72142 -0.00001 0.00000 -0.00029 -0.00029 1.72113 A30 1.28199 0.00001 0.00000 0.00036 0.00036 1.28235 A31 2.04263 0.00001 0.00000 0.00033 0.00033 2.04297 A32 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A33 2.10579 0.00000 0.00000 -0.00005 -0.00005 2.10574 A34 1.99328 0.00000 0.00000 -0.00004 -0.00004 1.99325 D1 -2.97198 0.00000 0.00000 0.00039 0.00039 -2.97159 D2 -0.01269 0.00000 0.00000 0.00050 0.00050 -0.01219 D3 0.58523 0.00001 0.00000 -0.00098 -0.00098 0.58425 D4 -2.73866 0.00001 0.00000 -0.00087 -0.00087 -2.73953 D5 -1.04118 0.00000 0.00000 0.00049 0.00049 -1.04069 D6 1.91811 0.00000 0.00000 0.00060 0.00060 1.91871 D7 -2.14321 -0.00001 0.00000 0.00108 0.00108 -2.14214 D8 1.38514 0.00000 0.00000 -0.00021 -0.00021 1.38493 D9 0.90924 0.00001 0.00000 -0.00042 -0.00042 0.90882 D10 3.05491 0.00000 0.00000 -0.00046 -0.00046 3.05445 D11 -1.23522 0.00000 0.00000 -0.00028 -0.00028 -1.23549 D12 3.08811 0.00000 0.00000 -0.00026 -0.00026 3.08785 D13 -1.04941 0.00000 0.00000 -0.00030 -0.00030 -1.04971 D14 0.94365 0.00000 0.00000 -0.00012 -0.00012 0.94354 D15 2.97113 0.00000 0.00000 0.00047 0.00047 2.97159 D16 0.01164 0.00001 0.00000 0.00055 0.00055 0.01219 D17 -0.58420 -0.00002 0.00000 -0.00005 -0.00005 -0.58425 D18 2.73950 -0.00002 0.00000 0.00003 0.00003 2.73953 D19 1.04022 0.00001 0.00000 0.00047 0.00047 1.04069 D20 -1.91926 0.00001 0.00000 0.00055 0.00055 -1.91871 D21 -0.90846 0.00000 0.00000 -0.00036 -0.00036 -0.90882 D22 -3.05406 0.00000 0.00000 -0.00039 -0.00039 -3.05445 D23 1.23584 0.00000 0.00000 -0.00035 -0.00035 1.23549 D24 -3.08744 0.00000 0.00000 -0.00041 -0.00041 -3.08785 D25 1.05014 0.00000 0.00000 -0.00044 -0.00044 1.04971 D26 -0.94314 0.00000 0.00000 -0.00040 -0.00040 -0.94354 D27 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D28 -2.96260 0.00000 0.00000 -0.00001 -0.00001 -2.96261 D29 2.96258 0.00000 0.00000 0.00004 0.00004 2.96261 D30 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00000 D31 -2.15283 0.00000 0.00000 -0.00021 -0.00021 -2.15304 D32 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D33 0.45642 0.00000 0.00000 0.00036 0.00036 0.45678 D34 1.77981 0.00000 0.00000 0.00061 0.00061 1.78043 D35 -1.78867 0.00000 0.00000 0.00020 0.00020 -1.78847 D36 -0.45711 0.00000 0.00000 0.00034 0.00034 -0.45678 D37 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D38 1.32309 0.00000 0.00000 0.00056 0.00056 1.32365 D39 -2.24539 0.00000 0.00000 0.00014 0.00014 -2.24525 D40 -1.78138 0.00000 0.00000 0.00096 0.00096 -1.78043 D41 -1.32457 0.00000 0.00000 0.00093 0.00093 -1.32365 D42 -0.00118 0.00000 0.00000 0.00118 0.00118 0.00000 D43 2.71352 0.00000 0.00000 0.00077 0.00077 2.71429 D44 1.78895 0.00000 0.00000 -0.00048 -0.00048 1.78847 D45 2.24575 0.00000 0.00000 -0.00051 -0.00051 2.24525 D46 -2.71404 0.00000 0.00000 -0.00025 -0.00025 -2.71429 D47 0.00067 0.00000 0.00000 -0.00067 -0.00067 0.00000 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001181 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy= 4.872508D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3799 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.082 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1135 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3797 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0855 -DE/DX = 0.0 ! ! R8 R(2,12) 2.1153 -DE/DX = -0.0001 ! ! R9 R(3,4) 1.411 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(9,11) 2.3329 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2761 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3331 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0001 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,15) 1.0834 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0828 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.9482 -DE/DX = 0.0 ! ! A2 A(4,1,9) 121.7552 -DE/DX = 0.0 ! ! A3 A(4,1,11) 99.9387 -DE/DX = 0.0 ! ! A4 A(5,1,9) 113.3603 -DE/DX = 0.0 ! ! A5 A(5,1,11) 102.0539 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.9597 -DE/DX = 0.0 ! ! A7 A(3,2,10) 121.773 -DE/DX = 0.0 ! ! A8 A(3,2,12) 99.9021 -DE/DX = 0.0 ! ! A9 A(6,2,10) 113.3678 -DE/DX = 0.0 ! ! A10 A(6,2,12) 102.0758 -DE/DX = 0.0 ! ! A11 A(2,3,4) 120.7155 -DE/DX = 0.0 ! ! A12 A(2,3,7) 120.1387 -DE/DX = 0.0 ! ! A13 A(4,3,7) 118.3424 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7103 -DE/DX = 0.0 ! ! A15 A(1,4,8) 120.1386 -DE/DX = 0.0 ! ! A16 A(3,4,8) 118.3459 -DE/DX = 0.0 ! ! A17 A(1,9,13) 81.2893 -DE/DX = 0.0 ! ! A18 A(1,11,12) 109.887 -DE/DX = 0.0 ! ! A19 A(1,11,13) 89.6404 -DE/DX = 0.0 ! ! A20 A(1,11,15) 90.1172 -DE/DX = 0.0 ! ! A21 A(9,11,12) 98.6031 -DE/DX = 0.0 ! ! A22 A(9,11,15) 117.0995 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.8922 -DE/DX = 0.0 ! ! A24 A(12,11,15) 120.6404 -DE/DX = 0.0 ! ! A25 A(13,11,15) 114.1945 -DE/DX = 0.0 ! ! A26 A(2,12,11) 109.8922 -DE/DX = 0.0 ! ! A27 A(2,12,14) 89.597 -DE/DX = 0.0 ! ! A28 A(2,12,16) 90.0616 -DE/DX = 0.0 ! ! A29 A(10,12,11) 98.6299 -DE/DX = 0.0 ! ! A30 A(10,12,14) 73.4528 -DE/DX = 0.0 ! ! A31 A(10,12,16) 117.0341 -DE/DX = 0.0 ! ! A32 A(11,12,14) 120.9047 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.6531 -DE/DX = 0.0 ! ! A34 A(14,12,16) 114.2067 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -170.2818 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.7269 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 33.5314 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -156.9137 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -59.6551 -DE/DX = 0.0 ! ! D6 D(11,1,4,8) 109.8998 -DE/DX = 0.0 ! ! D7 D(4,1,9,13) -122.7971 -DE/DX = 0.0 ! ! D8 D(5,1,9,13) 79.3628 -DE/DX = 0.0 ! ! D9 D(4,1,11,12) 52.0956 -DE/DX = 0.0 ! ! D10 D(4,1,11,13) 175.0332 -DE/DX = 0.0 ! ! D11 D(4,1,11,15) -70.7726 -DE/DX = 0.0 ! ! D12 D(5,1,11,12) 176.9356 -DE/DX = 0.0 ! ! D13 D(5,1,11,13) -60.1268 -DE/DX = 0.0 ! ! D14 D(5,1,11,15) 54.0674 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) 170.233 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.6671 -DE/DX = 0.0 ! ! D17 D(10,2,3,4) -33.4721 -DE/DX = 0.0 ! ! D18 D(10,2,3,7) 156.962 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) 59.6003 -DE/DX = 0.0 ! ! D20 D(12,2,3,7) -109.9656 -DE/DX = 0.0 ! ! D21 D(3,2,12,11) -52.0509 -DE/DX = 0.0 ! ! D22 D(3,2,12,14) -174.9847 -DE/DX = 0.0 ! ! D23 D(3,2,12,16) 70.8084 -DE/DX = 0.0 ! ! D24 D(6,2,12,11) -176.8973 -DE/DX = 0.0 ! ! D25 D(6,2,12,14) 60.1688 -DE/DX = 0.0 ! ! D26 D(6,2,12,16) -54.0381 -DE/DX = 0.0 ! ! D27 D(2,3,4,1) -0.0062 -DE/DX = 0.0 ! ! D28 D(2,3,4,8) -169.7445 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 169.7432 -DE/DX = 0.0 ! ! D30 D(7,3,4,8) 0.0049 -DE/DX = 0.0 ! ! D31 D(1,9,11,13) -123.3482 -DE/DX = 0.0 ! ! D32 D(1,11,12,2) -0.0223 -DE/DX = 0.0 ! ! D33 D(1,11,12,10) 26.1509 -DE/DX = 0.0 ! ! D34 D(1,11,12,14) 101.9759 -DE/DX = 0.0 ! ! D35 D(1,11,12,16) -102.4832 -DE/DX = 0.0 ! ! D36 D(9,11,12,2) -26.1907 -DE/DX = 0.0 ! ! D37 D(9,11,12,10) -0.0175 -DE/DX = 0.0 ! ! D38 D(9,11,12,14) 75.8075 -DE/DX = 0.0 ! ! D39 D(9,11,12,16) -128.6515 -DE/DX = 0.0 ! ! D40 D(13,11,12,2) -102.0657 -DE/DX = 0.0 ! ! D41 D(13,11,12,10) -75.8925 -DE/DX = 0.0 ! ! D42 D(13,11,12,14) -0.0675 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) 155.4735 -DE/DX = 0.0 ! ! D44 D(15,11,12,2) 102.499 -DE/DX = 0.0 ! ! D45 D(15,11,12,10) 128.6722 -DE/DX = 0.0 ! ! D46 D(15,11,12,14) -155.5028 -DE/DX = 0.0 ! ! D47 D(15,11,12,16) 0.0382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C6H10|EJR15|12-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exerc ise1_dielsalder_TSpm6||0,1|C,-0.2738457896,-1.4345217651,0.5105011046| C,-0.4965171758,1.3771267385,0.5021067868|C,-1.3118700944,0.6033055931 ,-0.2979109513|C,-1.2005810421,-0.8033397806,-0.2937257978|H,-0.075518 1239,-2.4929874315,0.4059088064|H,-0.4663796954,2.4528635939,0.3907480 568|H,-1.9305350778,1.0710150591,-1.063358032|H,-1.7375443558,-1.36707 34208,-1.0561124763|H,0.0024744932,-1.0388332541,1.4829142944|H,-0.161 0332481,1.0355558734,1.4763543695|C,1.505526305,-0.5757828262,-0.24008 07823|C,1.397309449,0.8017482922,-0.2441397759|H,2.0691289264,-1.08690 36792,0.5303907158|H,1.8728151049,1.3992016782,0.5235322059|H,1.393985 3528,-1.1410870363,-1.1575075995|H,1.1986919715,1.3374443655,-1.164528 9251||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=6.512e-010| RMSF=4.511e-005|ZeroPoint=0.1292312|Thermal=0.1356494|Dipole=0.2082866 ,0.0161116,0.0599022|DipoleDeriv=-0.0165294,-0.0024369,-0.0331078,0.04 23208,-0.3477713,-0.0187289,-0.0225431,0.020571,-0.2931367,-0.0199295, 0.0544872,-0.0356486,0.0109318,-0.3464654,0.0133052,-0.0187337,-0.0238 536,-0.2936828,-0.290926,0.1268365,0.0504687,-0.0970118,-0.1129429,0.0 77368,-0.0731048,-0.0444085,-0.1775234,-0.2842787,-0.1536043,0.0633078 ,0.0691996,-0.1229632,-0.0686623,-0.0802675,0.0321448,-0.1777044,0.103 6366,-0.0389795,-0.0063403,-0.0007985,0.250804,-0.027164,-0.0093927,0. 0239856,0.1101987,0.1008516,0.0150814,-0.0106128,-0.0233784,0.253502,0 .0250669,-0.0050235,-0.0259879,0.1102116,0.1932486,-0.0523445,0.020108 1,-0.0664007,0.1019093,-0.0395949,0.0631181,-0.0425128,0.1674404,0.172 7718,0.0637311,0.0131868,0.0781302,0.1232705,0.0425374,0.0553843,0.052 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 11:01:30 2017.