Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8056. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Feb-2018 ****************************************** %chk=H:\Laboratories\Year 3\Computational Labs\Transition States and Reactivity\ Reaction of Butadiene with Ethylene\TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcall,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.70604 -0.95576 -0.15203 C -1.3051 -0.9558 -0.14786 C -0.53375 0.13409 -0.15289 C 0.93458 0.13414 -0.14704 H 2.78557 -0.91344 -0.14819 H -2.38461 -0.91351 -0.15223 H -0.98458 1.1315 -0.16145 H 1.38532 1.13159 -0.13856 H -0.91959 -1.96539 -0.13847 H 1.3206 -1.96539 -0.16146 C 0.91419 -0.83471 1.89695 C -0.41074 -0.89492 1.84483 H -1.04561 -0.02192 1.7745 H -0.96749 -1.82207 1.86828 H 1.47094 0.09244 1.8735 H 1.54905 -1.70772 1.96728 Add virtual bond connecting atoms H13 and C2 Dist= 4.07D+00. Add virtual bond connecting atoms H13 and C3 Dist= 3.78D+00. Add virtual bond connecting atoms H14 and H9 Dist= 3.80D+00. Add virtual bond connecting atoms H15 and C4 Dist= 3.95D+00. Add virtual bond connecting atoms H16 and H10 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3352 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0804 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0807 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.1529 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4683 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0946 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.0003 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0946 calculate D2E/DX2 analytically ! ! R12 R(4,15) 2.0909 calculate D2E/DX2 analytically ! ! R13 R(9,14) 2.0124 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.1564 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3273 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0817 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0817 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 123.0457 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 123.8131 calculate D2E/DX2 analytically ! ! A3 A(5,1,10) 113.1412 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 123.0425 calculate D2E/DX2 analytically ! ! A5 A(3,2,9) 123.8137 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 113.1438 calculate D2E/DX2 analytically ! ! A7 A(6,2,13) 96.1461 calculate D2E/DX2 analytically ! ! A8 A(9,2,13) 110.761 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 125.2879 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 120.39 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 114.3221 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 104.599 calculate D2E/DX2 analytically ! ! A13 A(7,3,13) 88.4653 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 125.2886 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 120.3908 calculate D2E/DX2 analytically ! ! A16 A(1,4,15) 80.7427 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 114.3206 calculate D2E/DX2 analytically ! ! A18 A(3,4,15) 105.0918 calculate D2E/DX2 analytically ! ! A19 A(8,4,15) 84.5521 calculate D2E/DX2 analytically ! ! A20 A(2,9,14) 86.196 calculate D2E/DX2 analytically ! ! A21 A(1,10,16) 80.9073 calculate D2E/DX2 analytically ! ! A22 A(12,11,15) 123.4898 calculate D2E/DX2 analytically ! ! A23 A(12,11,16) 123.4898 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0204 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 123.4898 calculate D2E/DX2 analytically ! ! A26 A(11,12,14) 123.4898 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.0204 calculate D2E/DX2 analytically ! ! A28 A(2,13,12) 77.2153 calculate D2E/DX2 analytically ! ! A29 A(3,13,12) 88.5909 calculate D2E/DX2 analytically ! ! A30 A(9,14,12) 91.5569 calculate D2E/DX2 analytically ! ! A31 A(4,15,11) 84.607 calculate D2E/DX2 analytically ! ! A32 A(10,16,11) 88.2851 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 179.9509 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.0068 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,15) -78.0538 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,3) 0.0277 calculate D2E/DX2 analytically ! ! D5 D(10,1,4,8) -179.9299 calculate D2E/DX2 analytically ! ! D6 D(10,1,4,15) 102.023 calculate D2E/DX2 analytically ! ! D7 D(4,1,10,16) -93.3494 calculate D2E/DX2 analytically ! ! D8 D(5,1,10,16) 86.7206 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 179.9843 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,7) 0.0228 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 0.0233 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) -179.9382 calculate D2E/DX2 analytically ! ! D13 D(3,2,9,14) 89.7437 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,14) -90.2207 calculate D2E/DX2 analytically ! ! D15 D(13,2,9,14) 16.4311 calculate D2E/DX2 analytically ! ! D16 D(6,2,13,12) 131.4619 calculate D2E/DX2 analytically ! ! D17 D(9,2,13,12) 13.8433 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,1) 0.8493 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,8) -179.1908 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,15) -88.3905 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,1) -179.1872 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,8) 0.7728 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,15) 91.573 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,1) 85.8015 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,8) -94.2386 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -3.4383 calculate D2E/DX2 analytically ! ! D27 D(4,3,13,12) -53.0947 calculate D2E/DX2 analytically ! ! D28 D(7,3,13,12) -167.8524 calculate D2E/DX2 analytically ! ! D29 D(1,4,15,11) -64.8718 calculate D2E/DX2 analytically ! ! D30 D(3,4,15,11) 59.3414 calculate D2E/DX2 analytically ! ! D31 D(8,4,15,11) 173.0929 calculate D2E/DX2 analytically ! ! D32 D(2,9,14,12) -51.8981 calculate D2E/DX2 analytically ! ! D33 D(1,10,16,11) 56.2193 calculate D2E/DX2 analytically ! ! D34 D(15,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D35 D(15,11,12,14) -180.0 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,14) 0.0 calculate D2E/DX2 analytically ! ! D38 D(12,11,15,4) -73.1092 calculate D2E/DX2 analytically ! ! D39 D(16,11,15,4) 106.8908 calculate D2E/DX2 analytically ! ! D40 D(12,11,16,10) 80.7897 calculate D2E/DX2 analytically ! ! D41 D(15,11,16,10) -99.2103 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,2) 111.4305 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,3) 75.5846 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,2) -68.5695 calculate D2E/DX2 analytically ! ! D45 D(14,12,13,3) -104.4154 calculate D2E/DX2 analytically ! ! D46 D(11,12,14,9) -90.2501 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,9) 89.7499 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 1.706044 -0.955763 -0.152025 2 6 0 -1.305095 -0.955804 -0.147864 3 6 0 -0.533753 0.134093 -0.152885 4 6 0 0.934578 0.134139 -0.147036 5 1 0 2.785573 -0.913443 -0.148188 6 1 0 -2.384612 -0.913509 -0.152230 7 1 0 -0.984578 1.131496 -0.161453 8 1 0 1.385319 1.131590 -0.138560 9 1 0 -0.919593 -1.965385 -0.138466 10 1 0 1.320598 -1.965388 -0.161463 11 6 0 0.914187 -0.834714 1.896953 12 6 0 -0.410738 -0.894921 1.844827 13 1 0 -1.045605 -0.021915 1.774497 14 1 0 -0.967493 -1.822075 1.868277 15 1 0 1.470943 0.092440 1.873503 16 1 0 1.549055 -1.707719 1.967283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.011142 0.000000 3 C 2.490879 1.335241 0.000000 4 C 1.335317 2.490805 1.468343 0.000000 5 H 1.080365 4.090887 3.480701 2.126878 0.000000 6 H 4.090874 1.080354 2.126770 3.480606 5.170187 7 H 3.405317 2.111809 1.094591 2.162889 4.289055 8 H 2.111892 3.405235 2.162878 1.094599 2.478500 9 H 2.813093 1.080719 2.134687 2.801076 3.851614 10 H 1.080741 2.813131 2.801163 2.134768 1.803584 11 C 2.200000 3.020125 2.690159 2.262075 2.773244 12 C 2.910650 2.185041 2.250524 2.614643 3.766810 13 H 3.486421 2.152895 2.000283 2.763651 4.378295 14 H 3.461202 2.220186 2.846018 3.392069 4.356288 15 H 2.292764 3.590422 2.850753 2.090934 2.612908 16 H 2.254230 3.631170 3.496495 2.870605 2.575863 6 7 8 9 10 6 H 0.000000 7 H 2.478351 0.000000 8 H 4.288939 2.370008 0.000000 9 H 1.803583 3.097648 3.860554 0.000000 10 H 3.851638 3.860638 3.097739 2.240309 0.000000 11 C 3.884255 3.421743 2.869082 2.963798 2.383415 12 C 2.807983 2.908749 3.356544 2.310472 2.858081 13 H 2.510011 2.254326 3.301477 2.729905 3.622699 14 H 2.629861 3.583807 4.276360 2.012424 3.061984 15 H 4.469993 3.354142 2.266178 3.741300 2.897990 16 H 4.538375 4.360271 3.538794 3.254965 2.156420 11 12 13 14 15 11 C 0.000000 12 C 1.327316 0.000000 13 H 2.125188 1.081731 0.000000 14 H 2.125188 1.081731 1.804292 0.000000 15 H 1.081731 2.125188 2.521090 3.100220 0.000000 16 H 1.081731 2.125188 3.100220 2.521090 1.804292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433492 -0.641369 0.614095 2 6 0 -1.568114 -0.406812 0.565959 3 6 0 -0.813398 -0.857458 -0.439124 4 6 0 0.650892 -0.964505 -0.418471 5 1 0 2.509476 -0.735513 0.589915 6 1 0 -2.645204 -0.343198 0.511229 7 1 0 -1.276205 -1.184953 -1.375439 8 1 0 1.088207 -1.345200 -1.346897 9 1 0 -1.170211 -0.069217 1.512350 10 1 0 1.061354 -0.262251 1.555255 11 6 0 0.800522 1.285425 -0.238438 12 6 0 -0.523603 1.359724 -0.184208 13 1 0 -1.173069 1.032939 -0.985174 14 1 0 -1.065041 1.753333 0.665532 15 1 0 1.341960 0.891816 -1.088178 16 1 0 1.449987 1.612210 0.562528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7519074 3.9118118 2.7472297 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 146.8608586325 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) = 0.158369433653 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 1.0075 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=3.27D-01 Max=3.57D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.44D-02 Max=2.28D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=8.03D-03 Max=6.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.18D-03 Max=8.26D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.34D-04 Max=6.73D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.53D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.15D-06 Max=1.73D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=3.71D-07 Max=2.20D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=6.74D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-08 Max=7.63D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.59D-09 Max=9.31D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 46.82 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 -- -1.10015 -0.96769 -0.93184 -0.81656 -0.73452 Alpha occ. eigenvalues -- -0.68079 -0.62975 -0.58305 -0.54383 -0.52517 Alpha occ. eigenvalues -- -0.51834 -0.45909 -0.44910 -0.43915 -0.42396 Alpha occ. eigenvalues -- -0.34271 -0.32014 Alpha virt. eigenvalues -- 0.01209 0.06412 0.07704 0.16255 0.18894 Alpha virt. eigenvalues -- 0.21237 0.21286 0.21418 0.21583 0.22582 Alpha virt. eigenvalues -- 0.22753 0.23040 0.23266 0.24393 0.25038 Alpha virt. eigenvalues -- 0.25276 0.25507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.296371 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.298867 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111078 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109642 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855224 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854500 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 0.864111 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.864674 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842768 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844636 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.313471 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.325889 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 0.848024 0.000000 0.000000 0.000000 14 H 0.000000 0.858220 0.000000 0.000000 15 H 0.000000 0.000000 0.853779 0.000000 16 H 0.000000 0.000000 0.000000 0.858747 Mulliken charges: 1 1 C -0.296371 2 C -0.298867 3 C -0.111078 4 C -0.109642 5 H 0.144776 6 H 0.145500 7 H 0.135889 8 H 0.135326 9 H 0.157232 10 H 0.155364 11 C -0.313471 12 C -0.325889 13 H 0.151976 14 H 0.141780 15 H 0.146221 16 H 0.141253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003769 2 C 0.003866 3 C 0.024811 4 C 0.025685 11 C -0.025998 12 C -0.032133 APT charges: 1 1 C -0.381180 2 C -0.392595 3 C -0.158086 4 C -0.151785 5 H 0.186651 6 H 0.188715 7 H 0.144723 8 H 0.143922 9 H 0.159301 10 H 0.154683 11 C -0.236349 12 C -0.247389 13 H 0.148178 14 H 0.149510 15 H 0.139508 16 H 0.152190 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039846 2 C -0.044579 3 C -0.013363 4 C -0.007863 11 C 0.055350 12 C 0.050299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0486 Y= -0.5396 Z= 0.1909 Tot= 0.5744 N-N= 1.468608586325D+02 E-N=-2.513521604838D+02 KE=-2.112112971592D+01 Exact polarizability: 70.579 -2.719 27.439 0.349 10.503 42.454 Approx polarizability: 55.601 -2.255 19.044 0.164 10.151 34.916 Calling FoFJK, ICntrl= 100127 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 0.012877998 -0.011154879 -0.024368606 2 6 -0.013979934 -0.011785191 -0.030572404 3 6 0.009040652 0.023397555 -0.043331542 4 6 -0.007161180 0.022568846 -0.040236289 5 1 0.001021572 0.000092949 -0.000979332 6 1 -0.001109828 0.000045112 -0.000527174 7 1 -0.000091044 0.000788706 -0.000960302 8 1 0.000027902 0.000726289 -0.001202797 9 1 -0.000592186 -0.003892674 -0.008565506 10 1 0.000353389 -0.002977827 -0.007032869 11 6 0.014362072 -0.008997090 0.040230763 12 6 -0.013876927 -0.012383762 0.049530283 13 1 -0.003385760 0.004630574 0.029501433 14 1 0.000081833 -0.002658230 0.009394045 15 1 0.002108621 0.003432896 0.021101773 16 1 0.000322821 -0.001833274 0.008018525 ------------------------------------------------------------------- Cartesian Forces: Max 0.049530283 RMS 0.016599838 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043345955 RMS 0.009640393 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 --- 0.00447 0.00498 0.00786 0.00899 0.01184 Eigenvalues --- 0.01469 0.01646 0.01675 0.01741 0.01866 Eigenvalues --- 0.02240 0.02305 0.02499 0.02668 0.02875 Eigenvalues --- 0.03854 0.04462 0.05184 0.06110 0.06599 Eigenvalues --- 0.07842 0.07925 0.08539 0.08660 0.09585 Eigenvalues --- 0.10303 0.10594 0.10881 0.22008 0.22490 Eigenvalues --- 0.23270 0.23924 0.25731 0.26627 0.26846 Eigenvalues --- 0.27412 0.27981 0.28058 0.35861 0.62945 Eigenvalues --- 0.69627 0.75462 Eigenvectors required to have negative eigenvalues: R13 D4 D11 D13 D21 1 0.31712 0.29185 -0.26615 0.24014 -0.22057 D24 D7 D35 D36 D5 1 -0.21175 -0.20855 0.17953 -0.17346 0.16534 RFO step: Lambda0=5.011441835D-03 Lambda=-5.74963277D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.158 Iteration 1 RMS(Cart)= 0.03854374 RMS(Int)= 0.00147302 Iteration 2 RMS(Cart)= 0.00144953 RMS(Int)= 0.00074214 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00074214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52338 0.01838 0.00000 0.00787 0.00829 2.53168 R2 2.04159 0.00102 0.00000 0.00459 0.00459 2.04618 R3 2.04230 0.00336 0.00000 -0.00249 -0.00185 2.04045 R4 2.52324 0.01543 0.00000 0.00893 0.00967 2.53291 R5 2.04157 0.00111 0.00000 0.00270 0.00270 2.04427 R6 2.04226 0.00665 0.00000 -0.00413 -0.00432 2.03794 R7 4.06838 0.02294 0.00000 -0.04510 -0.04567 4.02271 R8 2.77477 0.00761 0.00000 -0.01996 -0.01957 2.75519 R9 2.06848 0.00076 0.00000 -0.00200 -0.00200 2.06648 R10 3.77999 0.04098 0.00000 0.09072 0.09061 3.87060 R11 2.06849 0.00066 0.00000 -0.00207 -0.00207 2.06643 R12 3.95129 0.04335 0.00000 0.10144 0.10225 4.05355 R13 3.80293 0.02274 0.00000 0.18458 0.18466 3.98759 R14 4.07504 0.02789 0.00000 0.06229 0.06153 4.13658 R15 2.50826 0.01626 0.00000 0.01236 0.01197 2.52024 R16 2.04417 0.01152 0.00000 0.00292 0.00221 2.04638 R17 2.04417 0.00168 0.00000 -0.00692 -0.00730 2.03688 R18 2.04417 0.01011 0.00000 0.00074 0.00054 2.04471 R19 2.04417 0.00185 0.00000 -0.00708 -0.00663 2.03754 A1 2.14755 -0.00034 0.00000 -0.01427 -0.01450 2.13305 A2 2.16095 0.00060 0.00000 0.02694 0.02564 2.18658 A3 1.97469 -0.00025 0.00000 -0.01274 -0.01298 1.96171 A4 2.14750 -0.00253 0.00000 -0.00695 -0.00666 2.14084 A5 2.16096 0.00209 0.00000 0.00919 0.00661 2.16757 A6 1.97473 0.00044 0.00000 -0.00222 -0.00130 1.97343 A7 1.67807 -0.00027 0.00000 -0.06032 -0.06110 1.61697 A8 1.93314 -0.01001 0.00000 0.05694 0.05717 1.99031 A9 2.18669 0.00299 0.00000 -0.01419 -0.01578 2.17091 A10 2.10120 -0.00121 0.00000 -0.00232 -0.00223 2.09897 A11 1.99530 -0.00178 0.00000 0.01648 0.01631 2.01160 A12 1.82560 -0.00040 0.00000 0.00724 0.00679 1.83239 A13 1.54401 0.00618 0.00000 -0.00640 -0.00668 1.53733 A14 2.18670 0.00242 0.00000 -0.00961 -0.01149 2.17521 A15 2.10122 -0.00032 0.00000 -0.00422 -0.00377 2.09744 A16 1.40923 -0.00207 0.00000 -0.06616 -0.06613 1.34309 A17 1.99527 -0.00210 0.00000 0.01387 0.01390 2.00917 A18 1.83420 -0.00514 0.00000 -0.02652 -0.02690 1.80730 A19 1.47571 0.00637 0.00000 0.04865 0.04829 1.52400 A20 1.50440 0.00945 0.00000 -0.05076 -0.05083 1.45358 A21 1.41210 0.01117 0.00000 -0.01099 -0.00917 1.40293 A22 2.15530 -0.00522 0.00000 -0.01665 -0.01752 2.13778 A23 2.15530 0.00257 0.00000 0.00147 0.00183 2.15713 A24 1.97258 0.00265 0.00000 0.01518 0.01388 1.98645 A25 2.15530 -0.00622 0.00000 -0.01708 -0.01815 2.13715 A26 2.15530 0.00655 0.00000 -0.00194 -0.00151 2.15380 A27 1.97258 -0.00033 0.00000 0.01902 0.01759 1.99017 A28 1.34766 0.01010 0.00000 -0.01468 -0.01460 1.33306 A29 1.54620 0.01220 0.00000 0.00864 0.00965 1.55585 A30 1.59797 0.00179 0.00000 -0.07530 -0.07446 1.52351 A31 1.47667 0.01230 0.00000 0.01550 0.01616 1.49283 A32 1.54086 0.00444 0.00000 -0.05128 -0.05163 1.48923 D1 3.14074 0.00203 0.00000 0.06624 0.06559 -3.07686 D2 -0.00012 0.00065 0.00000 0.00576 0.00606 0.00594 D3 -1.36230 -0.00574 0.00000 -0.01167 -0.01112 -1.37341 D4 0.00048 -0.00491 0.00000 0.13451 0.13448 0.13496 D5 -3.14037 -0.00629 0.00000 0.07402 0.07494 -3.06543 D6 1.78064 -0.01268 0.00000 0.05659 0.05777 1.83840 D7 -1.62925 0.00481 0.00000 -0.09693 -0.09752 -1.72677 D8 1.51356 -0.00151 0.00000 -0.03470 -0.03449 1.47907 D9 3.14132 0.00125 0.00000 -0.06431 -0.06355 3.07777 D10 0.00040 0.00351 0.00000 0.00153 0.00161 0.00201 D11 0.00041 0.00296 0.00000 -0.12434 -0.12376 -0.12335 D12 -3.14051 0.00521 0.00000 -0.05850 -0.05860 3.08408 D13 1.56632 0.00110 0.00000 0.11585 0.11603 1.68235 D14 -1.57465 0.00265 0.00000 0.06113 0.06094 -1.51371 D15 0.28678 -0.00305 0.00000 0.01902 0.01771 0.30448 D16 2.29444 -0.00340 0.00000 -0.04707 -0.04812 2.24632 D17 0.24161 -0.00055 0.00000 -0.03360 -0.03298 0.20863 D18 0.01482 0.00156 0.00000 -0.04311 -0.04258 -0.02776 D19 -3.12747 0.00287 0.00000 0.01413 0.01425 -3.11321 D20 -1.54271 0.00715 0.00000 0.06093 0.06016 -1.48254 D21 -3.12741 -0.00058 0.00000 -0.10544 -0.10481 3.05097 D22 0.01349 0.00073 0.00000 -0.04820 -0.04798 -0.03449 D23 1.59825 0.00501 0.00000 -0.00140 -0.00207 1.59618 D24 1.49752 -0.00688 0.00000 -0.10657 -0.10547 1.39205 D25 -1.64477 -0.00557 0.00000 -0.04933 -0.04864 -1.69341 D26 -0.06001 -0.00129 0.00000 -0.00253 -0.00273 -0.06274 D27 -0.92668 -0.00196 0.00000 -0.01187 -0.01235 -0.93902 D28 -2.92958 -0.00177 0.00000 -0.02786 -0.02804 -2.95762 D29 -1.13223 0.00133 0.00000 0.04108 0.04017 -1.09206 D30 1.03570 0.00347 0.00000 0.01724 0.01846 1.05416 D31 3.02104 0.00283 0.00000 0.04352 0.04378 3.06482 D32 -0.90579 -0.00013 0.00000 0.00000 0.00153 -0.90426 D33 0.98121 0.00251 0.00000 -0.02178 -0.02264 0.95858 D34 0.00000 0.00034 0.00000 0.00068 0.00025 0.00025 D35 3.14159 -0.01198 0.00000 0.07418 0.07349 -3.06811 D36 3.14159 0.01489 0.00000 -0.06860 -0.06862 3.07297 D37 0.00000 0.00257 0.00000 0.00490 0.00461 0.00461 D38 -1.27600 0.00307 0.00000 -0.01186 -0.01161 -1.28761 D39 1.86560 -0.01011 0.00000 0.05091 0.05109 1.91669 D40 1.41005 0.00066 0.00000 0.04296 0.04344 1.45349 D41 -1.73155 0.01385 0.00000 -0.01981 -0.02005 -1.75160 D42 1.94483 -0.00779 0.00000 -0.00555 -0.00653 1.93830 D43 1.31920 -0.00536 0.00000 -0.00091 -0.00037 1.31883 D44 -1.19676 0.00337 0.00000 -0.07215 -0.07346 -1.27023 D45 -1.82239 0.00580 0.00000 -0.06751 -0.06730 -1.88969 D46 -1.57516 -0.00075 0.00000 -0.03124 -0.03171 -1.60687 D47 1.56643 -0.01192 0.00000 0.03536 0.03595 1.60238 Item Value Threshold Converged? Maximum Force 0.043346 0.000450 NO RMS Force 0.009640 0.000300 NO Maximum Displacement 0.168817 0.001800 NO RMS Displacement 0.038844 0.001200 NO Predicted change in Energy=-7.360957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.690683 -0.944485 -0.126466 2 6 0 -1.285731 -0.942987 -0.131819 3 6 0 -0.526588 0.160041 -0.191817 4 6 0 0.931341 0.156510 -0.204062 5 1 0 2.771478 -0.898174 -0.079842 6 1 0 -2.364894 -0.906121 -0.066257 7 1 0 -0.990634 1.150067 -0.173700 8 1 0 1.397714 1.145288 -0.227894 9 1 0 -0.900374 -1.948160 -0.196206 10 1 0 1.323633 -1.959223 -0.164736 11 6 0 0.910802 -0.865966 1.885469 12 6 0 -0.420524 -0.926420 1.835035 13 1 0 -1.040245 -0.041122 1.780731 14 1 0 -0.976182 -1.847375 1.910164 15 1 0 1.451207 0.072399 1.875331 16 1 0 1.543141 -1.731151 2.001237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.976419 0.000000 3 C 2.478011 1.340361 0.000000 4 C 1.339705 2.475787 1.457985 0.000000 5 H 1.082791 4.057789 3.465487 2.124592 0.000000 6 H 4.056205 1.081782 2.128811 3.466027 5.136397 7 H 3.402769 2.114168 1.093535 2.163808 4.284576 8 H 2.112645 3.401617 2.162164 1.093505 2.466756 9 H 2.779533 1.078434 2.141085 2.790140 3.820800 10 H 1.079761 2.800464 2.813420 2.152154 1.797022 11 C 2.159227 2.983310 2.726518 2.326375 2.706585 12 C 2.881840 2.148807 2.302124 2.675480 3.722422 13 H 3.451294 2.128725 2.048233 2.804571 4.327298 14 H 3.474945 2.254647 2.941118 3.481976 4.348111 15 H 2.258006 3.542667 2.862247 2.145044 2.551045 16 H 2.273264 3.629552 3.559476 2.966632 2.556082 6 7 8 9 10 6 H 0.000000 7 H 2.475489 0.000000 8 H 4.288546 2.388968 0.000000 9 H 1.802096 3.099623 3.853782 0.000000 10 H 3.837180 3.876028 3.106037 2.224257 0.000000 11 C 3.813271 3.452539 2.957791 2.963929 2.359870 12 C 2.719540 2.944798 3.442911 2.323822 2.847428 13 H 2.431931 2.289365 3.374284 2.750389 3.612738 14 H 2.592435 3.650665 4.377523 2.110142 3.099495 15 H 4.392027 3.364890 2.361675 3.728788 2.881951 16 H 4.497549 4.410417 3.641988 3.293420 2.188982 11 12 13 14 15 11 C 0.000000 12 C 1.333652 0.000000 13 H 2.120831 1.082014 0.000000 14 H 2.127084 1.078220 1.812017 0.000000 15 H 1.082899 2.121943 2.495831 3.094991 0.000000 16 H 1.077868 2.128660 3.094948 2.523647 1.810276 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427222 -0.578059 0.612060 2 6 0 -1.541814 -0.372521 0.571508 3 6 0 -0.805917 -0.918911 -0.406490 4 6 0 0.647393 -1.032085 -0.378160 5 1 0 2.507769 -0.630395 0.566052 6 1 0 -2.614100 -0.250635 0.496682 7 1 0 -1.282755 -1.262249 -1.328750 8 1 0 1.095601 -1.479287 -1.269717 9 1 0 -1.146492 -0.059938 1.524940 10 1 0 1.074095 -0.184433 1.553466 11 6 0 0.790166 1.287348 -0.269232 12 6 0 -0.540308 1.359571 -0.212208 13 1 0 -1.175909 1.002547 -1.011770 14 1 0 -1.074995 1.833139 0.595506 15 1 0 1.313957 0.867433 -1.118928 16 1 0 1.442378 1.691749 0.487655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6738971 3.9846970 2.7337232 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 146.7318567501 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:\Laboratories\Year 3\Computational Labs\Transition States and Reactivity\Reaction of Butadiene with Ethylene\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.020462 -0.002249 -0.003140 Ang= 2.39 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) = 0.150931729889 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 1.0071 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=3.33D-01 Max=3.70D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.36D-02 Max=2.52D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.58D-03 Max=5.19D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.23D-03 Max=9.26D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.39D-04 Max=7.03D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.56D-05 Max=1.32D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=3.33D-06 Max=2.44D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=5.34D-07 Max=5.98D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.16D-07 Max=9.62D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.83D-08 Max=8.21D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.20D-09 Max=1.97D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 47.68 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. Calling FoFJK, ICntrl= 100127 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 0.014139850 -0.009521736 -0.022614834 2 6 -0.012803281 -0.009326702 -0.027870504 3 6 0.008221187 0.020743791 -0.038488448 4 6 -0.007638947 0.019972057 -0.035429079 5 1 0.000895846 -0.000018024 -0.001253764 6 1 -0.000994355 -0.000087134 -0.001101702 7 1 0.000298094 0.000888121 -0.001318441 8 1 -0.000202421 0.000735032 -0.000745320 9 1 0.000156365 -0.004010505 -0.006897897 10 1 -0.001223384 -0.002212668 -0.005604504 11 6 0.012446418 -0.006798189 0.035803693 12 6 -0.012147390 -0.010582779 0.044785684 13 1 -0.003478872 0.003616364 0.027470750 14 1 -0.000716740 -0.003110810 0.007275460 15 1 0.002009783 0.002368081 0.019156921 16 1 0.001037846 -0.002654900 0.006831986 ------------------------------------------------------------------- Cartesian Forces: Max 0.044785684 RMS 0.014898247 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038971642 RMS 0.008629514 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.00399 0.00569 0.00745 0.00838 0.01120 Eigenvalues --- 0.01437 0.01624 0.01671 0.01777 0.01842 Eigenvalues --- 0.02284 0.02345 0.02602 0.02641 0.02912 Eigenvalues --- 0.03910 0.04466 0.05131 0.05920 0.06630 Eigenvalues --- 0.07165 0.07899 0.08307 0.08692 0.09112 Eigenvalues --- 0.10317 0.10662 0.11001 0.22064 0.22716 Eigenvalues --- 0.23346 0.24059 0.25868 0.26558 0.26804 Eigenvalues --- 0.27437 0.27930 0.28002 0.36126 0.62074 Eigenvalues --- 0.68263 0.73669 Eigenvectors required to have negative eigenvalues: D4 D11 D13 D7 D36 1 0.29140 -0.27677 0.24746 -0.24188 -0.22501 D35 R7 D20 D6 D24 1 0.21862 -0.20213 0.19969 0.19391 -0.18088 RFO step: Lambda0=1.279765594D-02 Lambda=-5.09349590D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.03880311 RMS(Int)= 0.00104636 Iteration 2 RMS(Cart)= 0.00095498 RMS(Int)= 0.00059839 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00059839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53168 0.01629 0.00000 0.01308 0.01335 2.54502 R2 2.04618 0.00084 0.00000 0.00340 0.00340 2.04958 R3 2.04045 0.00290 0.00000 0.00008 0.00050 2.04096 R4 2.53291 0.01380 0.00000 0.01357 0.01478 2.54770 R5 2.04427 0.00092 0.00000 0.00253 0.00253 2.04680 R6 2.03794 0.00589 0.00000 0.00355 0.00358 2.04152 R7 4.02271 0.02080 0.00000 -0.00079 -0.00197 4.02074 R8 2.75519 0.00609 0.00000 -0.02155 -0.02098 2.73421 R9 2.06648 0.00066 0.00000 -0.00200 -0.00200 2.06448 R10 3.87060 0.03719 0.00000 0.18480 0.18514 4.05574 R11 2.06643 0.00059 0.00000 -0.00174 -0.00174 2.06468 R12 4.05355 0.03897 0.00000 0.16525 0.16601 4.21955 R13 3.98759 0.02002 0.00000 0.07765 0.07775 4.06534 R14 4.13658 0.02477 0.00000 0.07043 0.06985 4.20643 R15 2.52024 0.01537 0.00000 0.01829 0.01770 2.53793 R16 2.04638 0.00999 0.00000 0.00424 0.00339 2.04977 R17 2.03688 0.00176 0.00000 -0.00368 -0.00393 2.03295 R18 2.04471 0.00890 0.00000 0.00229 0.00211 2.04682 R19 2.03754 0.00176 0.00000 -0.00275 -0.00273 2.03481 A1 2.13305 -0.00016 0.00000 -0.01284 -0.01311 2.11994 A2 2.18658 0.00058 0.00000 0.01841 0.01738 2.20397 A3 1.96171 -0.00009 0.00000 -0.00898 -0.00929 1.95242 A4 2.14084 -0.00204 0.00000 -0.01094 -0.01114 2.12970 A5 2.16757 0.00192 0.00000 0.01073 0.00931 2.17688 A6 1.97343 0.00020 0.00000 -0.00289 -0.00308 1.97036 A7 1.61697 0.00006 0.00000 -0.02939 -0.02960 1.58737 A8 1.99031 -0.00939 0.00000 0.00364 0.00285 1.99316 A9 2.17091 0.00259 0.00000 -0.01255 -0.01367 2.15723 A10 2.09897 -0.00100 0.00000 -0.00535 -0.00494 2.09403 A11 2.01160 -0.00166 0.00000 0.01529 0.01503 2.02663 A12 1.83239 -0.00029 0.00000 -0.01218 -0.01221 1.82018 A13 1.53733 0.00544 0.00000 0.03713 0.03625 1.57358 A14 2.17521 0.00207 0.00000 -0.01216 -0.01314 2.16207 A15 2.09744 -0.00026 0.00000 -0.00451 -0.00432 2.09313 A16 1.34309 -0.00169 0.00000 -0.06145 -0.06143 1.28166 A17 2.00917 -0.00184 0.00000 0.01438 0.01424 2.02341 A18 1.80730 -0.00399 0.00000 -0.01516 -0.01522 1.79207 A19 1.52400 0.00539 0.00000 0.03830 0.03774 1.56174 A20 1.45358 0.00861 0.00000 0.00123 0.00180 1.45538 A21 1.40293 0.00986 0.00000 0.00481 0.00617 1.40911 A22 2.13778 -0.00444 0.00000 -0.01837 -0.01939 2.11839 A23 2.15713 0.00231 0.00000 -0.00374 -0.00350 2.15363 A24 1.98645 0.00282 0.00000 0.01881 0.01810 2.00456 A25 2.13715 -0.00535 0.00000 -0.01815 -0.01875 2.11840 A26 2.15380 0.00568 0.00000 -0.00565 -0.00538 2.14842 A27 1.99017 0.00030 0.00000 0.02102 0.02041 2.01058 A28 1.33306 0.00910 0.00000 -0.01453 -0.01362 1.31945 A29 1.55585 0.01059 0.00000 0.00743 0.00740 1.56325 A30 1.52351 0.00181 0.00000 -0.04928 -0.04923 1.47427 A31 1.49283 0.01060 0.00000 0.01063 0.01079 1.50362 A32 1.48923 0.00373 0.00000 -0.03870 -0.03913 1.45011 D1 -3.07686 0.00127 0.00000 0.03655 0.03594 -3.04091 D2 0.00594 0.00050 0.00000 -0.01251 -0.01227 -0.00632 D3 -1.37341 -0.00503 0.00000 -0.02120 -0.02054 -1.39396 D4 0.13496 -0.00493 0.00000 0.10195 0.10177 0.23673 D5 -3.06543 -0.00570 0.00000 0.05290 0.05356 -3.01187 D6 1.83840 -0.01123 0.00000 0.04421 0.04528 1.88368 D7 -1.72677 0.00455 0.00000 -0.08700 -0.08733 -1.81410 D8 1.47907 -0.00112 0.00000 -0.02689 -0.02660 1.45247 D9 3.07777 0.00161 0.00000 -0.03269 -0.03226 3.04551 D10 0.00201 0.00310 0.00000 0.01713 0.01670 0.01871 D11 -0.12335 0.00319 0.00000 -0.10137 -0.10122 -0.22458 D12 3.08408 0.00467 0.00000 -0.05156 -0.05227 3.03181 D13 1.68235 0.00069 0.00000 0.09946 0.09986 1.78221 D14 -1.51371 0.00205 0.00000 0.03631 0.03612 -1.47758 D15 0.30448 -0.00295 0.00000 0.00065 -0.00021 0.30427 D16 2.24632 -0.00253 0.00000 -0.02536 -0.02548 2.22084 D17 0.20863 -0.00018 0.00000 -0.00775 -0.00752 0.20111 D18 -0.02776 0.00157 0.00000 0.00677 0.00673 -0.02103 D19 -3.11321 0.00226 0.00000 0.05413 0.05370 -3.05951 D20 -1.48254 0.00597 0.00000 0.09420 0.09306 -1.38948 D21 3.05097 0.00016 0.00000 -0.04144 -0.04113 3.00984 D22 -0.03449 0.00086 0.00000 0.00591 0.00585 -0.02865 D23 1.59618 0.00456 0.00000 0.04599 0.04521 1.64139 D24 1.39205 -0.00543 0.00000 -0.08277 -0.08142 1.31063 D25 -1.69341 -0.00473 0.00000 -0.03542 -0.03444 -1.72785 D26 -0.06274 -0.00103 0.00000 0.00466 0.00492 -0.05782 D27 -0.93902 -0.00162 0.00000 -0.01970 -0.02066 -0.95968 D28 -2.95762 -0.00139 0.00000 -0.04490 -0.04520 -3.00282 D29 -1.09206 0.00065 0.00000 0.03549 0.03476 -1.05730 D30 1.05416 0.00304 0.00000 0.01630 0.01696 1.07112 D31 3.06482 0.00221 0.00000 0.03954 0.03964 3.10447 D32 -0.90426 -0.00036 0.00000 0.01200 0.01252 -0.89174 D33 0.95858 0.00256 0.00000 -0.02393 -0.02438 0.93420 D34 0.00025 0.00035 0.00000 0.00947 0.00896 0.00921 D35 -3.06811 -0.01079 0.00000 0.05774 0.05681 -3.01130 D36 3.07297 0.01340 0.00000 -0.05196 -0.05182 3.02115 D37 0.00461 0.00226 0.00000 -0.00369 -0.00397 0.00064 D38 -1.28761 0.00278 0.00000 -0.02085 -0.02062 -1.30823 D39 1.91669 -0.00912 0.00000 0.03574 0.03592 1.95261 D40 1.45349 0.00040 0.00000 0.04070 0.04086 1.49435 D41 -1.75160 0.01217 0.00000 -0.01720 -0.01760 -1.76920 D42 1.93830 -0.00716 0.00000 -0.01272 -0.01368 1.92461 D43 1.31883 -0.00470 0.00000 0.00496 0.00535 1.32419 D44 -1.27023 0.00326 0.00000 -0.05769 -0.05882 -1.32905 D45 -1.88969 0.00572 0.00000 -0.04001 -0.03978 -1.92947 D46 -1.60687 -0.00048 0.00000 -0.01547 -0.01554 -1.62241 D47 1.60238 -0.01053 0.00000 0.03052 0.03102 1.63340 Item Value Threshold Converged? Maximum Force 0.038972 0.000450 NO RMS Force 0.008630 0.000300 NO Maximum Displacement 0.147676 0.001800 NO RMS Displacement 0.039128 0.001200 NO Predicted change in Energy=-1.305362D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676492 -0.924922 -0.115747 2 6 0 -1.267284 -0.925640 -0.112709 3 6 0 -0.519717 0.187852 -0.250102 4 6 0 0.927107 0.184397 -0.262783 5 1 0 2.757073 -0.872071 -0.039027 6 1 0 -2.345590 -0.885513 -0.018958 7 1 0 -0.998327 1.169906 -0.251846 8 1 0 1.406938 1.165231 -0.301079 9 1 0 -0.890002 -1.934442 -0.196867 10 1 0 1.327026 -1.944996 -0.177247 11 6 0 0.911581 -0.906727 1.892765 12 6 0 -0.429503 -0.964358 1.849561 13 1 0 -1.031902 -0.064728 1.818733 14 1 0 -0.982129 -1.882832 1.951826 15 1 0 1.435873 0.042735 1.906753 16 1 0 1.537191 -1.770774 2.031897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.943777 0.000000 3 C 2.465695 1.348182 0.000000 4 C 1.346769 2.463748 1.446884 0.000000 5 H 1.084590 4.025388 3.450412 2.124846 0.000000 6 H 4.023440 1.083118 2.130576 3.451769 5.102721 7 H 3.400217 2.117312 1.092474 2.163017 4.279952 8 H 2.115596 3.399807 2.160988 1.092584 2.458076 9 H 2.759094 1.080326 2.155012 2.792079 3.801934 10 H 1.080028 2.788134 2.822199 2.168310 1.793128 11 C 2.149312 2.961373 2.799749 2.416026 2.671865 12 C 2.880834 2.133982 2.396729 2.760802 3.705341 13 H 3.437665 2.127684 2.146207 2.869231 4.296441 14 H 3.501530 2.293432 3.057784 3.580937 4.355085 15 H 2.254942 3.510418 2.915033 2.232890 2.523588 16 H 2.312411 3.630243 3.643433 3.075785 2.566029 6 7 8 9 10 6 H 0.000000 7 H 2.468624 0.000000 8 H 4.285628 2.405773 0.000000 9 H 1.802953 3.106723 3.859373 0.000000 10 H 3.825659 3.887858 3.113717 2.217140 0.000000 11 C 3.776811 3.543940 3.057996 2.944224 2.352774 12 C 2.677494 3.048697 3.540186 2.311058 2.855695 13 H 2.403451 2.410964 3.457504 2.752927 3.617164 14 H 2.595700 3.765055 4.480391 2.151285 3.141498 15 H 4.343901 3.443167 2.476965 3.707309 2.882009 16 H 4.479474 4.504657 3.752315 3.299309 2.225946 11 12 13 14 15 11 C 0.000000 12 C 1.343016 0.000000 13 H 2.119332 1.083129 0.000000 14 H 2.131292 1.076777 1.823648 0.000000 15 H 1.084692 2.120645 2.471681 3.091371 0.000000 16 H 1.075790 2.133410 3.091322 2.523082 1.820643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415293 -0.550234 0.602209 2 6 0 -1.520168 -0.332138 0.565775 3 6 0 -0.807212 -0.988616 -0.371416 4 6 0 0.634807 -1.104243 -0.345263 5 1 0 2.497287 -0.582813 0.534652 6 1 0 -2.589661 -0.186209 0.476150 7 1 0 -1.304721 -1.376970 -1.263136 8 1 0 1.090530 -1.594991 -1.208526 9 1 0 -1.129275 -0.002217 1.517332 10 1 0 1.083277 -0.141986 1.545373 11 6 0 0.795068 1.305751 -0.286713 12 6 0 -0.544228 1.389582 -0.232412 13 1 0 -1.165571 1.019489 -1.038720 14 1 0 -1.069270 1.916448 0.546172 15 1 0 1.299494 0.872289 -1.143581 16 1 0 1.446540 1.756353 0.441206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4916341 4.0635107 2.6760332 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 146.1682329717 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:\Laboratories\Year 3\Computational Labs\Transition States and Reactivity\Reaction of Butadiene with Ethylene\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 0.015576 -0.001860 0.001251 Ang= 1.80 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) = 0.137835892581 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0065 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=3.38D-01 Max=3.79D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.30D-02 Max=2.67D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.06D-03 Max=5.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.24D-03 Max=9.54D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.37D-04 Max=7.50D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.62D-05 Max=1.84D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=4.72D-06 Max=5.48D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=9.89D-07 Max=9.16D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.67D-07 Max=9.47D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.30D-08 Max=1.61D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.98D-09 Max=1.68D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 48.92 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. Calling FoFJK, ICntrl= 100127 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 0.012702781 -0.005547886 -0.018450174 2 6 -0.009513733 -0.005203107 -0.023822565 3 6 0.004828247 0.013340903 -0.028835436 4 6 -0.005494996 0.013249693 -0.026419893 5 1 0.000510979 -0.000124858 -0.001034932 6 1 -0.000569399 -0.000304677 -0.000864197 7 1 0.000550464 0.000785452 -0.001499805 8 1 -0.000391549 0.000668680 -0.000853170 9 1 0.000533630 -0.002192826 -0.005783420 10 1 -0.002420725 -0.000790267 -0.004565703 11 6 0.006680242 -0.003841697 0.027493348 12 6 -0.006601272 -0.007015851 0.035022573 13 1 -0.003120041 0.001801415 0.022966385 14 1 -0.001158966 -0.002666463 0.005792314 15 1 0.001959837 0.000399900 0.015545495 16 1 0.001504501 -0.002558411 0.005309180 ------------------------------------------------------------------- Cartesian Forces: Max 0.035022573 RMS 0.011389695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030599884 RMS 0.006606897 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.01513 0.00621 0.00685 0.00826 0.01026 Eigenvalues --- 0.01336 0.01573 0.01687 0.01804 0.01860 Eigenvalues --- 0.02245 0.02316 0.02542 0.02650 0.02820 Eigenvalues --- 0.03723 0.04371 0.04707 0.05430 0.06273 Eigenvalues --- 0.06625 0.07874 0.08185 0.08617 0.08891 Eigenvalues --- 0.10306 0.10775 0.11107 0.22026 0.22700 Eigenvalues --- 0.23296 0.24180 0.26010 0.26463 0.26729 Eigenvalues --- 0.27415 0.27807 0.27918 0.36726 0.60583 Eigenvalues --- 0.66048 0.71076 Eigenvectors required to have negative eigenvalues: D4 D11 D36 D13 D7 1 0.26467 -0.26017 -0.24909 0.23423 -0.23218 D35 D6 R7 D47 D39 1 0.22362 0.20598 -0.19837 0.19790 0.18225 RFO step: Lambda0=1.693394918D-02 Lambda=-3.71658078D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.03672587 RMS(Int)= 0.00106200 Iteration 2 RMS(Cart)= 0.00095777 RMS(Int)= 0.00062163 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00062163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54502 0.01046 0.00000 0.01699 0.01715 2.56217 R2 2.04958 0.00043 0.00000 0.00190 0.00190 2.05148 R3 2.04096 0.00185 0.00000 0.00091 0.00112 2.04208 R4 2.54770 0.00831 0.00000 0.01691 0.01791 2.56560 R5 2.04680 0.00048 0.00000 0.00178 0.00178 2.04857 R6 2.04152 0.00389 0.00000 0.00266 0.00257 2.04409 R7 4.02074 0.01690 0.00000 0.01265 0.01174 4.03248 R8 2.73421 0.00464 0.00000 -0.02412 -0.02344 2.71077 R9 2.06448 0.00047 0.00000 -0.00223 -0.00223 2.06225 R10 4.05574 0.02933 0.00000 0.19579 0.19605 4.25179 R11 2.06468 0.00046 0.00000 -0.00199 -0.00199 2.06269 R12 4.21955 0.03060 0.00000 0.16700 0.16767 4.38722 R13 4.06534 0.01628 0.00000 0.06085 0.06083 4.12617 R14 4.20643 0.01950 0.00000 0.04240 0.04199 4.24842 R15 2.53793 0.01041 0.00000 0.02404 0.02335 2.56128 R16 2.04977 0.00659 0.00000 0.00175 0.00103 2.05080 R17 2.03295 0.00152 0.00000 -0.00090 -0.00106 2.03189 R18 2.04682 0.00599 0.00000 -0.00070 -0.00077 2.04604 R19 2.03481 0.00128 0.00000 -0.00046 -0.00034 2.03448 A1 2.11994 0.00028 0.00000 -0.01056 -0.01094 2.10901 A2 2.20397 -0.00005 0.00000 0.00666 0.00516 2.20913 A3 1.95242 0.00025 0.00000 -0.00397 -0.00440 1.94802 A4 2.12970 -0.00110 0.00000 -0.01033 -0.01093 2.11877 A5 2.17688 0.00115 0.00000 0.00476 0.00266 2.17954 A6 1.97036 0.00010 0.00000 -0.00290 -0.00312 1.96724 A7 1.58737 0.00028 0.00000 -0.02550 -0.02564 1.56173 A8 1.99316 -0.00765 0.00000 0.01332 0.01277 2.00593 A9 2.15723 0.00201 0.00000 -0.01783 -0.01858 2.13866 A10 2.09403 -0.00075 0.00000 -0.00321 -0.00289 2.09114 A11 2.02663 -0.00131 0.00000 0.01688 0.01653 2.04316 A12 1.82018 -0.00025 0.00000 -0.00892 -0.00922 1.81096 A13 1.57358 0.00392 0.00000 0.03227 0.03161 1.60519 A14 2.16207 0.00166 0.00000 -0.01760 -0.01832 2.14375 A15 2.09313 -0.00028 0.00000 -0.00290 -0.00273 2.09039 A16 1.28166 -0.00085 0.00000 -0.06007 -0.06019 1.22147 A17 2.02341 -0.00138 0.00000 0.01677 0.01658 2.03999 A18 1.79207 -0.00287 0.00000 -0.01258 -0.01278 1.77929 A19 1.56174 0.00398 0.00000 0.03677 0.03630 1.59804 A20 1.45538 0.00676 0.00000 -0.00878 -0.00830 1.44708 A21 1.40911 0.00747 0.00000 -0.00016 0.00080 1.40991 A22 2.11839 -0.00279 0.00000 -0.01572 -0.01712 2.10128 A23 2.15363 0.00169 0.00000 -0.01064 -0.01058 2.14305 A24 2.00456 0.00212 0.00000 0.01830 0.01718 2.02173 A25 2.11840 -0.00338 0.00000 -0.01418 -0.01491 2.10349 A26 2.14842 0.00409 0.00000 -0.01310 -0.01280 2.13561 A27 2.01058 0.00012 0.00000 0.02118 0.01998 2.03056 A28 1.31945 0.00734 0.00000 -0.03486 -0.03406 1.28539 A29 1.56325 0.00750 0.00000 -0.01645 -0.01645 1.54681 A30 1.47427 0.00132 0.00000 -0.04514 -0.04480 1.42947 A31 1.50362 0.00749 0.00000 -0.00890 -0.00885 1.49476 A32 1.45011 0.00275 0.00000 -0.03843 -0.03865 1.41146 D1 -3.04091 0.00066 0.00000 0.02575 0.02518 -3.01573 D2 -0.00632 0.00060 0.00000 -0.01673 -0.01654 -0.02286 D3 -1.39396 -0.00384 0.00000 -0.02446 -0.02382 -1.41778 D4 0.23673 -0.00419 0.00000 0.10385 0.10349 0.34021 D5 -3.01187 -0.00424 0.00000 0.06137 0.06177 -2.95010 D6 1.88368 -0.00868 0.00000 0.05364 0.05449 1.93817 D7 -1.81410 0.00372 0.00000 -0.09216 -0.09243 -1.90652 D8 1.45247 -0.00074 0.00000 -0.01987 -0.01966 1.43281 D9 3.04551 0.00131 0.00000 -0.02071 -0.02032 3.02519 D10 0.01871 0.00183 0.00000 0.02305 0.02266 0.04137 D11 -0.22458 0.00279 0.00000 -0.10761 -0.10737 -0.33194 D12 3.03181 0.00331 0.00000 -0.06385 -0.06439 2.96741 D13 1.78221 0.00013 0.00000 0.10573 0.10605 1.88826 D14 -1.47758 0.00141 0.00000 0.02523 0.02502 -1.45256 D15 0.30427 -0.00224 0.00000 -0.00036 -0.00124 0.30303 D16 2.22084 -0.00156 0.00000 -0.01657 -0.01705 2.20379 D17 0.20111 -0.00002 0.00000 -0.00352 -0.00335 0.19776 D18 -0.02103 0.00111 0.00000 0.00564 0.00553 -0.01549 D19 -3.05951 0.00111 0.00000 0.04758 0.04713 -3.01238 D20 -1.38948 0.00382 0.00000 0.08787 0.08681 -1.30267 D21 3.00984 0.00063 0.00000 -0.03768 -0.03743 2.97241 D22 -0.02865 0.00064 0.00000 0.00425 0.00417 -0.02448 D23 1.64139 0.00335 0.00000 0.04454 0.04385 1.68524 D24 1.31063 -0.00336 0.00000 -0.07578 -0.07465 1.23598 D25 -1.72785 -0.00336 0.00000 -0.03384 -0.03306 -1.76091 D26 -0.05782 -0.00065 0.00000 0.00645 0.00662 -0.05120 D27 -0.95968 -0.00080 0.00000 -0.02335 -0.02429 -0.98397 D28 -3.00282 -0.00054 0.00000 -0.04901 -0.04935 -3.05217 D29 -1.05730 -0.00038 0.00000 0.03697 0.03635 -1.02095 D30 1.07112 0.00189 0.00000 0.01642 0.01701 1.08814 D31 3.10447 0.00116 0.00000 0.04148 0.04162 -3.13710 D32 -0.89174 -0.00070 0.00000 0.01590 0.01700 -0.87474 D33 0.93420 0.00246 0.00000 -0.02193 -0.02282 0.91138 D34 0.00921 0.00028 0.00000 0.00692 0.00646 0.01567 D35 -3.01130 -0.00838 0.00000 0.06896 0.06781 -2.94349 D36 3.02115 0.01035 0.00000 -0.07048 -0.06999 2.95117 D37 0.00064 0.00168 0.00000 -0.00844 -0.00863 -0.00799 D38 -1.30823 0.00177 0.00000 -0.03077 -0.03038 -1.33860 D39 1.95261 -0.00749 0.00000 0.04221 0.04271 1.99531 D40 1.49435 0.00010 0.00000 0.03563 0.03564 1.52999 D41 -1.76920 0.00923 0.00000 -0.03934 -0.03981 -1.80900 D42 1.92461 -0.00568 0.00000 -0.00558 -0.00652 1.91810 D43 1.32419 -0.00318 0.00000 0.01432 0.01448 1.33866 D44 -1.32905 0.00262 0.00000 -0.06504 -0.06630 -1.39535 D45 -1.92947 0.00512 0.00000 -0.04514 -0.04531 -1.97478 D46 -1.62241 -0.00028 0.00000 -0.00582 -0.00569 -1.62810 D47 1.63340 -0.00820 0.00000 0.05481 0.05539 1.68879 Item Value Threshold Converged? Maximum Force 0.030600 0.000450 NO RMS Force 0.006607 0.000300 NO Maximum Displacement 0.139753 0.001800 NO RMS Displacement 0.036953 0.001200 NO Predicted change in Energy=-7.839017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657928 -0.907299 -0.098215 2 6 0 -1.241801 -0.911340 -0.087657 3 6 0 -0.511839 0.213080 -0.302297 4 6 0 0.922576 0.210869 -0.315621 5 1 0 2.737718 -0.852883 -0.000158 6 1 0 -2.319310 -0.872278 0.024730 7 1 0 -1.007112 1.185229 -0.325801 8 1 0 1.417128 1.182287 -0.372180 9 1 0 -0.869779 -1.920932 -0.198856 10 1 0 1.317148 -1.929083 -0.185205 11 6 0 0.913400 -0.940067 1.888950 12 6 0 -0.440496 -0.993751 1.855519 13 1 0 -1.027332 -0.083938 1.867571 14 1 0 -0.983991 -1.914500 1.981620 15 1 0 1.423827 0.016122 1.942856 16 1 0 1.526760 -1.808396 2.049912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.899751 0.000000 3 C 2.450467 1.357658 0.000000 4 C 1.355842 2.448642 1.434478 0.000000 5 H 1.085598 3.980910 3.433247 2.127398 0.000000 6 H 3.979292 1.084059 2.133519 3.434949 5.057127 7 H 3.396013 2.123062 1.091293 2.161753 4.275943 8 H 2.121182 3.396193 2.159897 1.091528 2.454440 9 H 2.725231 1.081684 2.166294 2.787605 3.767525 10 H 1.080621 2.755637 2.819178 2.179929 1.791778 11 C 2.122315 2.924499 2.857029 2.486940 2.627636 12 C 2.868437 2.103525 2.473398 2.832476 3.682991 13 H 3.428245 2.133896 2.249951 2.942003 4.272621 14 H 3.509972 2.314023 3.156865 3.664629 4.348056 15 H 2.252439 3.476887 2.970910 2.321615 2.501356 16 H 2.333159 3.610934 3.711488 3.168315 2.565583 6 7 8 9 10 6 H 0.000000 7 H 2.465375 0.000000 8 H 4.282493 2.424685 0.000000 9 H 1.802999 3.111786 3.858750 0.000000 10 H 3.792721 3.888559 3.118586 2.186984 0.000000 11 C 3.732335 3.620824 3.141789 2.915606 2.333085 12 C 2.626116 3.134831 3.626093 2.294429 2.851089 13 H 2.384691 2.534181 3.548971 2.769384 3.621469 14 H 2.588189 3.864330 4.571196 2.183475 3.160788 15 H 4.298784 3.524639 2.592176 3.687782 2.885107 16 H 4.446340 4.585446 3.850031 3.288316 2.248166 11 12 13 14 15 11 C 0.000000 12 C 1.355372 0.000000 13 H 2.121286 1.082719 0.000000 14 H 2.134994 1.076600 1.834623 0.000000 15 H 1.085237 2.122068 2.454356 3.086485 0.000000 16 H 1.075229 2.138114 3.087133 2.513920 1.830553 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401084 -0.515523 0.586955 2 6 0 -1.490268 -0.297130 0.556226 3 6 0 -0.803273 -1.051219 -0.339667 4 6 0 0.626545 -1.164529 -0.317029 5 1 0 2.483471 -0.530375 0.504856 6 1 0 -2.558216 -0.138140 0.459311 7 1 0 -1.321697 -1.478837 -1.199492 8 1 0 1.093125 -1.691881 -1.151077 9 1 0 -1.103085 0.036745 1.509461 10 1 0 1.079262 -0.103683 1.532766 11 6 0 0.794871 1.316621 -0.296207 12 6 0 -0.556514 1.408093 -0.246975 13 1 0 -1.162373 1.046933 -1.068425 14 1 0 -1.068355 1.977631 0.509803 15 1 0 1.285182 0.893123 -1.166830 16 1 0 1.438016 1.810608 0.409808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3595174 4.1616839 2.6403059 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 145.8483173296 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:\Laboratories\Year 3\Computational Labs\Transition States and Reactivity\Reaction of Butadiene with Ethylene\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.012371 -0.001833 -0.000727 Ang= 1.44 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) = 0.129897032092 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 1.0062 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=3.45D-01 Max=3.85D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.72D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.13D-03 Max=4.76D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.19D-03 Max=9.93D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.58D-04 Max=1.01D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.68D-05 Max=2.77D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=6.49D-06 Max=6.97D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 50 RMS=1.30D-06 Max=1.14D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 18 RMS=1.98D-07 Max=1.35D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.83D-08 Max=1.70D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.52D-09 Max=1.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 50.74 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. Calling FoFJK, ICntrl= 100127 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 0.010986614 -0.003426422 -0.012458679 2 6 -0.006993194 -0.003172042 -0.018111122 3 6 0.003585343 0.008506660 -0.020658845 4 6 -0.004785700 0.008794644 -0.019221838 5 1 0.000260001 -0.000198018 -0.000707186 6 1 -0.000282396 -0.000398879 -0.000436142 7 1 0.000629544 0.000642411 -0.001794516 8 1 -0.000497466 0.000568093 -0.001112471 9 1 0.000836608 -0.001059304 -0.005263057 10 1 -0.002956891 0.000044790 -0.004334498 11 6 0.003302601 -0.001722560 0.018763468 12 6 -0.003299143 -0.004616428 0.024108777 13 1 -0.003210586 0.000896840 0.019287261 14 1 -0.001656497 -0.001990545 0.004962615 15 1 0.002224559 -0.000741499 0.012714179 16 1 0.001856602 -0.002127740 0.004262054 ------------------------------------------------------------------- Cartesian Forces: Max 0.024108777 RMS 0.008300865 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022866652 RMS 0.004791267 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.04471 0.00586 0.00718 0.00846 0.00943 Eigenvalues --- 0.01266 0.01523 0.01716 0.01827 0.01913 Eigenvalues --- 0.02187 0.02295 0.02536 0.02754 0.02832 Eigenvalues --- 0.03382 0.04361 0.04495 0.04879 0.06170 Eigenvalues --- 0.06624 0.07828 0.08090 0.08451 0.08878 Eigenvalues --- 0.10297 0.10986 0.11285 0.21967 0.22657 Eigenvalues --- 0.23210 0.24246 0.26098 0.26412 0.26652 Eigenvalues --- 0.27396 0.27662 0.27879 0.36842 0.58545 Eigenvalues --- 0.63219 0.68178 Eigenvectors required to have negative eigenvalues: D36 D47 D11 D4 D35 1 -0.25121 0.22421 -0.21815 0.21635 0.21453 D6 D41 D7 R7 R14 1 0.21376 -0.21303 -0.21082 -0.20674 -0.20418 RFO step: Lambda0=1.107731761D-02 Lambda=-2.29348812D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.03247524 RMS(Int)= 0.00095955 Iteration 2 RMS(Cart)= 0.00085146 RMS(Int)= 0.00049311 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00049311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56217 0.00690 0.00000 0.02212 0.02210 2.58427 R2 2.05148 0.00018 0.00000 -0.00079 -0.00079 2.05069 R3 2.04208 0.00105 0.00000 0.00212 0.00201 2.04409 R4 2.56560 0.00515 0.00000 0.02143 0.02179 2.58739 R5 2.04857 0.00022 0.00000 0.00016 0.00016 2.04873 R6 2.04409 0.00237 0.00000 0.00200 0.00180 2.04589 R7 4.03248 0.01306 0.00000 0.04342 0.04277 4.07525 R8 2.71077 0.00300 0.00000 -0.02686 -0.02641 2.68436 R9 2.06225 0.00033 0.00000 -0.00206 -0.00206 2.06019 R10 4.25179 0.02211 0.00000 0.19746 0.19783 4.44962 R11 2.06269 0.00034 0.00000 -0.00188 -0.00188 2.06081 R12 4.38722 0.02287 0.00000 0.16470 0.16494 4.55216 R13 4.12617 0.01238 0.00000 0.05539 0.05537 4.18154 R14 4.24842 0.01430 0.00000 0.03130 0.03122 4.27964 R15 2.56128 0.00739 0.00000 0.02912 0.02866 2.58994 R16 2.05080 0.00397 0.00000 -0.00098 -0.00127 2.04953 R17 2.03189 0.00135 0.00000 0.00237 0.00239 2.03427 R18 2.04604 0.00368 0.00000 -0.00270 -0.00258 2.04346 R19 2.03448 0.00100 0.00000 0.00193 0.00214 2.03662 A1 2.10901 0.00061 0.00000 -0.00473 -0.00515 2.10385 A2 2.20913 -0.00057 0.00000 -0.01310 -0.01456 2.19457 A3 1.94802 0.00047 0.00000 0.00547 0.00501 1.95302 A4 2.11877 -0.00031 0.00000 -0.00736 -0.00814 2.11063 A5 2.17954 0.00043 0.00000 -0.00627 -0.00820 2.17134 A6 1.96724 0.00005 0.00000 -0.00067 -0.00094 1.96630 A7 1.56173 0.00025 0.00000 -0.01929 -0.01936 1.54237 A8 2.00593 -0.00554 0.00000 0.01832 0.01826 2.02418 A9 2.13866 0.00160 0.00000 -0.01879 -0.01914 2.11952 A10 2.09114 -0.00051 0.00000 0.00051 0.00078 2.09192 A11 2.04316 -0.00107 0.00000 0.01455 0.01432 2.05748 A12 1.81096 -0.00003 0.00000 -0.00522 -0.00563 1.80532 A13 1.60519 0.00277 0.00000 0.02743 0.02726 1.63245 A14 2.14375 0.00135 0.00000 -0.01888 -0.01930 2.12445 A15 2.09039 -0.00023 0.00000 -0.00002 0.00016 2.09055 A16 1.22147 -0.00051 0.00000 -0.05081 -0.05115 1.17032 A17 2.03999 -0.00107 0.00000 0.01547 0.01540 2.05540 A18 1.77929 -0.00180 0.00000 -0.00626 -0.00648 1.77281 A19 1.59804 0.00285 0.00000 0.03185 0.03163 1.62967 A20 1.44708 0.00468 0.00000 -0.01784 -0.01774 1.42934 A21 1.40991 0.00502 0.00000 -0.00870 -0.00874 1.40117 A22 2.10128 -0.00148 0.00000 -0.00761 -0.00897 2.09230 A23 2.14305 0.00118 0.00000 -0.01614 -0.01622 2.12684 A24 2.02173 0.00144 0.00000 0.01017 0.00887 2.03061 A25 2.10349 -0.00185 0.00000 -0.00576 -0.00641 2.09708 A26 2.13561 0.00280 0.00000 -0.01657 -0.01638 2.11924 A27 2.03056 -0.00006 0.00000 0.01246 0.01109 2.04165 A28 1.28539 0.00518 0.00000 -0.04737 -0.04696 1.23844 A29 1.54681 0.00460 0.00000 -0.03711 -0.03709 1.50972 A30 1.42947 0.00089 0.00000 -0.03357 -0.03306 1.39641 A31 1.49476 0.00463 0.00000 -0.02798 -0.02802 1.46675 A32 1.41146 0.00193 0.00000 -0.03285 -0.03276 1.37870 D1 -3.01573 0.00031 0.00000 0.01093 0.01060 -3.00513 D2 -0.02286 0.00061 0.00000 -0.01573 -0.01569 -0.03855 D3 -1.41778 -0.00271 0.00000 -0.02257 -0.02211 -1.43988 D4 0.34021 -0.00298 0.00000 0.08709 0.08658 0.42679 D5 -2.95010 -0.00267 0.00000 0.06044 0.06029 -2.88981 D6 1.93817 -0.00599 0.00000 0.05359 0.05387 1.99204 D7 -1.90652 0.00262 0.00000 -0.08389 -0.08392 -1.99044 D8 1.43281 -0.00044 0.00000 -0.01279 -0.01270 1.42011 D9 3.02519 0.00089 0.00000 -0.00781 -0.00760 3.01759 D10 0.04137 0.00086 0.00000 0.01940 0.01916 0.06053 D11 -0.33194 0.00194 0.00000 -0.09428 -0.09387 -0.42581 D12 2.96741 0.00190 0.00000 -0.06708 -0.06710 2.90031 D13 1.88826 0.00002 0.00000 0.09382 0.09378 1.98204 D14 -1.45256 0.00095 0.00000 0.01322 0.01307 -1.43950 D15 0.30303 -0.00156 0.00000 -0.00122 -0.00176 0.30127 D16 2.20379 -0.00084 0.00000 -0.00617 -0.00677 2.19702 D17 0.19776 0.00012 0.00000 0.00062 0.00065 0.19841 D18 -0.01549 0.00075 0.00000 0.00399 0.00379 -0.01170 D19 -3.01238 0.00039 0.00000 0.03106 0.03072 -2.98167 D20 -1.30267 0.00241 0.00000 0.06891 0.06841 -1.23426 D21 2.97241 0.00082 0.00000 -0.02361 -0.02354 2.94887 D22 -0.02448 0.00046 0.00000 0.00347 0.00338 -0.02109 D23 1.68524 0.00248 0.00000 0.04131 0.04108 1.72632 D24 1.23598 -0.00205 0.00000 -0.05768 -0.05732 1.17866 D25 -1.76091 -0.00241 0.00000 -0.03061 -0.03039 -1.79130 D26 -0.05120 -0.00040 0.00000 0.00724 0.00730 -0.04389 D27 -0.98397 -0.00028 0.00000 -0.02002 -0.02067 -1.00464 D28 -3.05217 0.00002 0.00000 -0.04246 -0.04286 -3.09503 D29 -1.02095 -0.00092 0.00000 0.02979 0.02950 -0.99145 D30 1.08814 0.00104 0.00000 0.01009 0.01034 1.09847 D31 -3.13710 0.00040 0.00000 0.03325 0.03346 -3.10364 D32 -0.87474 -0.00085 0.00000 0.01421 0.01553 -0.85920 D33 0.91138 0.00219 0.00000 -0.01215 -0.01339 0.89799 D34 0.01567 0.00021 0.00000 0.00451 0.00431 0.01998 D35 -2.94349 -0.00573 0.00000 0.06922 0.06849 -2.87499 D36 2.95117 0.00715 0.00000 -0.07515 -0.07462 2.87654 D37 -0.00799 0.00121 0.00000 -0.01044 -0.01044 -0.01842 D38 -1.33860 0.00104 0.00000 -0.03400 -0.03380 -1.37241 D39 1.99531 -0.00544 0.00000 0.04318 0.04363 2.03895 D40 1.52999 -0.00009 0.00000 0.02168 0.02156 1.55155 D41 -1.80900 0.00623 0.00000 -0.05640 -0.05657 -1.86558 D42 1.91810 -0.00407 0.00000 0.00057 0.00024 1.91834 D43 1.33866 -0.00205 0.00000 0.01961 0.01960 1.35826 D44 -1.39535 0.00183 0.00000 -0.06320 -0.06385 -1.45920 D45 -1.97478 0.00385 0.00000 -0.04416 -0.04450 -2.01928 D46 -1.62810 -0.00010 0.00000 0.00653 0.00680 -1.62129 D47 1.68879 -0.00561 0.00000 0.07035 0.07065 1.75944 Item Value Threshold Converged? Maximum Force 0.022867 0.000450 NO RMS Force 0.004791 0.000300 NO Maximum Displacement 0.123427 0.001800 NO RMS Displacement 0.032640 0.001200 NO Predicted change in Energy=-5.748754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638923 -0.894385 -0.079365 2 6 0 -1.214781 -0.902903 -0.065362 3 6 0 -0.503318 0.233297 -0.343827 4 6 0 0.917125 0.233531 -0.356806 5 1 0 2.717513 -0.845923 0.029737 6 1 0 -2.291740 -0.870554 0.054968 7 1 0 -1.013820 1.195430 -0.391115 8 1 0 1.424316 1.195867 -0.433778 9 1 0 -0.840972 -1.908998 -0.207303 10 1 0 1.290395 -1.911856 -0.194805 11 6 0 0.917720 -0.960225 1.881793 12 6 0 -0.451724 -1.010194 1.859329 13 1 0 -1.029718 -0.098787 1.927063 14 1 0 -0.982543 -1.937412 2.000756 15 1 0 1.421924 -0.005703 1.986428 16 1 0 1.515527 -1.838065 2.057456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.853751 0.000000 3 C 2.435324 1.369187 0.000000 4 C 1.367538 2.433403 1.420503 0.000000 5 H 1.085177 3.933857 3.417312 2.134486 0.000000 6 H 3.933030 1.084144 2.139153 3.418389 5.009378 7 H 3.391395 2.132957 1.090206 2.157539 4.274001 8 H 2.130920 3.391961 2.156480 1.090531 2.460917 9 H 2.682478 1.082638 2.173033 2.775552 3.721443 10 H 1.081686 2.703821 2.800231 2.183635 1.795355 11 C 2.090601 2.888298 2.897797 2.537002 2.585040 12 C 2.853551 2.073212 2.530381 2.886495 3.663121 13 H 3.432255 2.156527 2.354637 3.019386 4.266123 14 H 3.505267 2.322281 3.230899 3.725565 4.332054 15 H 2.259280 3.459339 3.032123 2.408900 2.492622 16 H 2.339181 3.582662 3.759313 3.237013 2.557492 6 7 8 9 10 6 H 0.000000 7 H 2.469891 0.000000 8 H 4.279958 2.438509 0.000000 9 H 1.803297 3.114665 3.850066 0.000000 10 H 3.738769 3.873393 3.119774 2.131406 0.000000 11 C 3.694045 3.680191 3.204254 2.890932 2.314465 12 C 2.580868 3.200817 3.693856 2.286991 2.840324 13 H 2.386014 2.655033 3.643073 2.804996 3.629389 14 H 2.576486 3.941666 4.640837 2.212775 3.160284 15 H 4.274320 3.609471 2.702069 3.681804 2.899741 16 H 4.409231 4.647062 3.926744 3.269136 2.264688 11 12 13 14 15 11 C 0.000000 12 C 1.370539 0.000000 13 H 2.129939 1.081355 0.000000 14 H 2.140105 1.077731 1.840706 0.000000 15 H 1.084565 2.129721 2.454126 3.084342 0.000000 16 H 1.076491 2.143525 3.085508 2.500688 1.836126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383513 -0.490377 0.572273 2 6 0 -1.461292 -0.266012 0.546994 3 6 0 -0.800625 -1.096300 -0.318346 4 6 0 0.615082 -1.211386 -0.299403 5 1 0 2.465409 -0.495757 0.488123 6 1 0 -2.527926 -0.096800 0.451983 7 1 0 -1.338189 -1.552365 -1.149957 8 1 0 1.090415 -1.767860 -1.107891 9 1 0 -1.071891 0.054146 1.505102 10 1 0 1.054647 -0.088899 1.521329 11 6 0 0.800628 1.318821 -0.298161 12 6 0 -0.565348 1.422350 -0.256080 13 1 0 -1.160997 1.096231 -1.097612 14 1 0 -1.060741 2.020777 0.490897 15 1 0 1.285655 0.926038 -1.185151 16 1 0 1.431867 1.841914 0.399511 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2797581 4.2391050 2.6204478 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 145.6530933601 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:\Laboratories\Year 3\Computational Labs\Transition States and Reactivity\Reaction of Butadiene with Ethylene\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007567 -0.001162 0.000731 Ang= 0.88 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) = 0.123957690819 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0059 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=3.50D-01 Max=3.87D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.32D-02 Max=2.44D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.41D-03 Max=4.51D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.20D-03 Max=9.88D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.00D-04 Max=1.29D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.41D-05 Max=3.15D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=6.14D-06 Max=5.33D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 49 RMS=1.21D-06 Max=1.15D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=1.87D-07 Max=9.55D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.58D-08 Max=1.83D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.26D-09 Max=1.77D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 52.65 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. Calling FoFJK, ICntrl= 100127 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 0.007240904 -0.002887832 -0.002657859 2 6 -0.003953064 -0.002950846 -0.008022699 3 6 0.003966580 0.006033148 -0.014373529 4 6 -0.004844316 0.006497341 -0.013871491 5 1 0.000155276 -0.000168488 -0.000479617 6 1 -0.000149580 -0.000295036 -0.000104933 7 1 0.000285797 0.000282635 -0.002017615 8 1 -0.000272537 0.000269228 -0.001385094 9 1 0.000751312 -0.000575721 -0.005290193 10 1 -0.002305543 0.000220528 -0.004759828 11 6 0.003177767 -0.000608741 0.007395784 12 6 -0.003206952 -0.002982560 0.009905868 13 1 -0.002898448 0.000680908 0.016328697 14 1 -0.001753710 -0.001123741 0.004831423 15 1 0.002058283 -0.001029422 0.010622377 16 1 0.001748231 -0.001361400 0.003878710 ------------------------------------------------------------------- Cartesian Forces: Max 0.016328697 RMS 0.005324271 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014916952 RMS 0.002941386 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. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.09515 0.00468 0.00755 0.00854 0.00876 Eigenvalues --- 0.01233 0.01461 0.01701 0.01829 0.01998 Eigenvalues --- 0.02095 0.02415 0.02467 0.02828 0.02829 Eigenvalues --- 0.03234 0.04480 0.04515 0.04789 0.06247 Eigenvalues --- 0.06639 0.07782 0.08004 0.08357 0.08940 Eigenvalues --- 0.10303 0.11238 0.11592 0.21885 0.22577 Eigenvalues --- 0.23116 0.24241 0.26117 0.26423 0.26602 Eigenvalues --- 0.27387 0.27520 0.27872 0.36513 0.55945 Eigenvalues --- 0.59826 0.65657 Eigenvectors required to have negative eigenvalues: D36 D41 R14 D47 D39 1 -0.23542 -0.22749 -0.22719 0.22642 0.21487 D6 R7 D35 D7 A28 1 0.21294 -0.21139 0.19858 -0.19267 -0.19179 RFO step: Lambda0=1.742655246D-03 Lambda=-1.29617127D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.02841091 RMS(Int)= 0.00056305 Iteration 2 RMS(Cart)= 0.00050001 RMS(Int)= 0.00022138 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00022138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58427 0.00534 0.00000 0.01319 0.01315 2.59742 R2 2.05069 0.00010 0.00000 -0.00254 -0.00254 2.04815 R3 2.04409 0.00058 0.00000 0.00262 0.00253 2.04662 R4 2.58739 0.00413 0.00000 0.01209 0.01193 2.59932 R5 2.04873 0.00013 0.00000 -0.00144 -0.00144 2.04729 R6 2.04589 0.00130 0.00000 0.00202 0.00197 2.04786 R7 4.07525 0.00829 0.00000 0.08663 0.08638 4.16162 R8 2.68436 0.00113 0.00000 -0.01201 -0.01202 2.67234 R9 2.06019 0.00020 0.00000 -0.00078 -0.00078 2.05941 R10 4.44962 0.01492 0.00000 0.19613 0.19636 4.64598 R11 2.06081 0.00021 0.00000 -0.00084 -0.00084 2.05996 R12 4.55216 0.01484 0.00000 0.16954 0.16943 4.72159 R13 4.18154 0.00757 0.00000 0.06238 0.06246 4.24400 R14 4.27964 0.00824 0.00000 0.04088 0.04099 4.32063 R15 2.58994 0.00584 0.00000 0.01489 0.01490 2.60485 R16 2.04953 0.00212 0.00000 -0.00166 -0.00165 2.04788 R17 2.03427 0.00114 0.00000 0.00409 0.00414 2.03841 R18 2.04346 0.00205 0.00000 -0.00105 -0.00093 2.04254 R19 2.03662 0.00081 0.00000 0.00313 0.00317 2.03979 A1 2.10385 0.00063 0.00000 0.00274 0.00251 2.10636 A2 2.19457 -0.00098 0.00000 -0.02424 -0.02481 2.16975 A3 1.95302 0.00054 0.00000 0.01043 0.01020 1.96322 A4 2.11063 0.00009 0.00000 -0.00016 -0.00053 2.11010 A5 2.17134 -0.00015 0.00000 -0.01495 -0.01556 2.15578 A6 1.96630 0.00001 0.00000 0.00276 0.00261 1.96890 A7 1.54237 0.00003 0.00000 -0.01366 -0.01369 1.52868 A8 2.02418 -0.00271 0.00000 0.00234 0.00248 2.02666 A9 2.11952 0.00097 0.00000 -0.00789 -0.00811 2.11141 A10 2.09192 -0.00027 0.00000 0.00178 0.00197 2.09389 A11 2.05748 -0.00068 0.00000 0.00504 0.00507 2.06255 A12 1.80532 0.00020 0.00000 -0.00567 -0.00568 1.79964 A13 1.63245 0.00183 0.00000 0.02818 0.02829 1.66074 A14 2.12445 0.00081 0.00000 -0.00893 -0.00930 2.11515 A15 2.09055 -0.00013 0.00000 0.00146 0.00168 2.09223 A16 1.17032 -0.00083 0.00000 -0.03504 -0.03534 1.13497 A17 2.05540 -0.00065 0.00000 0.00619 0.00630 2.06169 A18 1.77281 -0.00075 0.00000 -0.00412 -0.00413 1.76868 A19 1.62967 0.00190 0.00000 0.03047 0.03041 1.66008 A20 1.42934 0.00217 0.00000 -0.01064 -0.01070 1.41864 A21 1.40117 0.00228 0.00000 -0.00501 -0.00541 1.39576 A22 2.09230 -0.00067 0.00000 0.00203 0.00139 2.09369 A23 2.12684 0.00058 0.00000 -0.00844 -0.00843 2.11841 A24 2.03061 0.00077 0.00000 -0.00526 -0.00568 2.02492 A25 2.09708 -0.00089 0.00000 0.00328 0.00289 2.09997 A26 2.11924 0.00158 0.00000 -0.00635 -0.00634 2.11289 A27 2.04165 -0.00017 0.00000 -0.00670 -0.00727 2.03438 A28 1.23844 0.00219 0.00000 -0.03375 -0.03385 1.20459 A29 1.50972 0.00173 0.00000 -0.03873 -0.03879 1.47093 A30 1.39641 0.00027 0.00000 -0.01486 -0.01476 1.38164 A31 1.46675 0.00186 0.00000 -0.02941 -0.02957 1.43718 A32 1.37870 0.00086 0.00000 -0.01416 -0.01405 1.36465 D1 -3.00513 0.00014 0.00000 0.00539 0.00531 -2.99982 D2 -0.03855 0.00028 0.00000 -0.00273 -0.00279 -0.04133 D3 -1.43988 -0.00166 0.00000 -0.01770 -0.01754 -1.45743 D4 0.42679 -0.00083 0.00000 0.05306 0.05275 0.47954 D5 -2.88981 -0.00069 0.00000 0.04495 0.04465 -2.84515 D6 1.99204 -0.00263 0.00000 0.02998 0.02989 2.02194 D7 -1.99044 0.00070 0.00000 -0.05352 -0.05345 -2.04389 D8 1.42011 -0.00024 0.00000 -0.00882 -0.00887 1.41125 D9 3.01759 0.00042 0.00000 -0.00556 -0.00554 3.01205 D10 0.06053 0.00040 0.00000 0.00068 0.00066 0.06119 D11 -0.42581 0.00019 0.00000 -0.05715 -0.05688 -0.48269 D12 2.90031 0.00017 0.00000 -0.05091 -0.05068 2.84963 D13 1.98204 0.00074 0.00000 0.05773 0.05754 2.03959 D14 -1.43950 0.00054 0.00000 0.00973 0.00971 -1.42978 D15 0.30127 -0.00080 0.00000 -0.00423 -0.00429 0.29698 D16 2.19702 -0.00033 0.00000 0.00377 0.00353 2.20056 D17 0.19841 0.00016 0.00000 0.00735 0.00727 0.20568 D18 -0.01170 0.00043 0.00000 0.00189 0.00183 -0.00988 D19 -2.98167 0.00024 0.00000 0.01026 0.01020 -2.97147 D20 -1.23426 0.00184 0.00000 0.04542 0.04546 -1.18880 D21 2.94887 0.00048 0.00000 -0.00453 -0.00455 2.94432 D22 -0.02109 0.00029 0.00000 0.00384 0.00382 -0.01727 D23 1.72632 0.00189 0.00000 0.03901 0.03909 1.76540 D24 1.17866 -0.00157 0.00000 -0.03635 -0.03658 1.14208 D25 -1.79130 -0.00176 0.00000 -0.02797 -0.02821 -1.81952 D26 -0.04389 -0.00015 0.00000 0.00719 0.00705 -0.03684 D27 -1.00464 -0.00026 0.00000 -0.01046 -0.01055 -1.01519 D28 -3.09503 -0.00015 0.00000 -0.02332 -0.02357 -3.11860 D29 -0.99145 -0.00059 0.00000 0.00679 0.00660 -0.98485 D30 1.09847 0.00058 0.00000 -0.00117 -0.00128 1.09719 D31 -3.10364 0.00027 0.00000 0.01265 0.01281 -3.09082 D32 -0.85920 -0.00060 0.00000 0.00162 0.00228 -0.85693 D33 0.89799 0.00148 0.00000 0.00124 0.00061 0.89860 D34 0.01998 0.00015 0.00000 -0.00070 -0.00067 0.01930 D35 -2.87499 -0.00231 0.00000 0.04717 0.04727 -2.82772 D36 2.87654 0.00308 0.00000 -0.05017 -0.05017 2.82638 D37 -0.01842 0.00062 0.00000 -0.00230 -0.00222 -0.02065 D38 -1.37241 0.00031 0.00000 -0.02815 -0.02830 -1.40071 D39 2.03895 -0.00244 0.00000 0.01927 0.01915 2.05810 D40 1.55155 -0.00001 0.00000 0.00794 0.00803 1.55958 D41 -1.86558 0.00260 0.00000 -0.03873 -0.03851 -1.90409 D42 1.91834 -0.00210 0.00000 0.00457 0.00489 1.92323 D43 1.35826 -0.00106 0.00000 0.02251 0.02246 1.38072 D44 -1.45920 0.00051 0.00000 -0.04126 -0.04092 -1.50012 D45 -2.01928 0.00155 0.00000 -0.02332 -0.02335 -2.04263 D46 -1.62129 0.00009 0.00000 0.00910 0.00915 -1.61214 D47 1.75944 -0.00219 0.00000 0.05416 0.05400 1.81344 Item Value Threshold Converged? Maximum Force 0.014917 0.000450 NO RMS Force 0.002941 0.000300 NO Maximum Displacement 0.126891 0.001800 NO RMS Displacement 0.028517 0.001200 NO Predicted change in Energy=-5.423925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.632202 -0.881733 -0.072517 2 6 0 -1.201621 -0.894706 -0.058688 3 6 0 -0.498978 0.243853 -0.378035 4 6 0 0.915108 0.247066 -0.390048 5 1 0 2.708924 -0.838539 0.043663 6 1 0 -2.277360 -0.867743 0.066914 7 1 0 -1.016367 1.200148 -0.451894 8 1 0 1.425995 1.204899 -0.489239 9 1 0 -0.822529 -1.896951 -0.220442 10 1 0 1.270631 -1.893410 -0.209342 11 6 0 0.919789 -0.973959 1.891361 12 6 0 -0.457761 -1.020690 1.876312 13 1 0 -1.035764 -0.114998 1.994211 14 1 0 -0.984991 -1.951735 2.018834 15 1 0 1.427610 -0.028200 2.039843 16 1 0 1.509937 -1.860184 2.064235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.833887 0.000000 3 C 2.429448 1.375502 0.000000 4 C 1.374495 2.427754 1.414141 0.000000 5 H 1.083833 3.912288 3.411750 2.141125 0.000000 6 H 3.912072 1.083382 2.143890 3.412252 4.986424 7 H 3.390144 2.139473 1.089792 2.154713 4.275467 8 H 2.137806 3.390883 2.154414 1.090086 2.470937 9 H 2.660498 1.083683 2.170843 2.764951 3.696099 10 H 1.083025 2.670607 2.779905 2.177312 1.801513 11 C 2.091137 2.882596 2.940429 2.587615 2.575525 12 C 2.860976 2.076878 2.585120 2.937407 3.663288 13 H 3.460822 2.202237 2.458548 3.101883 4.283788 14 H 3.516866 2.341012 3.286608 3.774627 4.334226 15 H 2.287453 3.473834 3.103528 2.498559 2.506621 16 H 2.353300 3.576521 3.798341 3.289046 2.562038 6 7 8 9 10 6 H 0.000000 7 H 2.476981 0.000000 8 H 4.280186 2.442653 0.000000 9 H 1.805097 3.111778 3.840519 0.000000 10 H 3.703587 3.854776 3.114803 2.093193 0.000000 11 C 3.682615 3.737150 3.266638 2.889170 2.319792 12 C 2.570652 3.265686 3.754679 2.301579 2.845862 13 H 2.413019 2.777303 3.737634 2.850528 3.652103 14 H 2.579777 4.004978 4.697619 2.245830 3.171120 15 H 4.280664 3.700084 2.813680 3.696517 2.926172 16 H 4.395208 4.698803 3.990239 3.265195 2.286377 11 12 13 14 15 11 C 0.000000 12 C 1.378425 0.000000 13 H 2.138360 1.080864 0.000000 14 H 2.144874 1.079411 1.837604 0.000000 15 H 1.083692 2.136914 2.465325 3.085623 0.000000 16 H 1.078682 2.147534 3.087260 2.497020 1.833995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.349518 -0.556920 0.558593 2 6 0 -1.459748 -0.184758 0.537763 3 6 0 -0.857096 -1.084903 -0.309914 4 6 0 0.544317 -1.273559 -0.294237 5 1 0 2.428863 -0.610011 0.475576 6 1 0 -2.514011 0.046870 0.445061 7 1 0 -1.427502 -1.532572 -1.123472 8 1 0 0.991113 -1.872557 -1.087876 9 1 0 -1.051180 0.095590 1.501530 10 1 0 1.026589 -0.157828 1.512210 11 6 0 0.872183 1.293199 -0.291152 12 6 0 -0.493866 1.473990 -0.255364 13 1 0 -1.099887 1.225327 -1.115115 14 1 0 -0.953279 2.100394 0.494094 15 1 0 1.344898 0.916895 -1.190776 16 1 0 1.522544 1.785592 0.414635 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3128216 4.1390981 2.5795581 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 145.2241817943 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:\Laboratories\Year 3\Computational Labs\Transition States and Reactivity\Reaction of Butadiene with Ethylene\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 0.000518 -0.000336 0.026031 Ang= 2.98 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) = 0.118476466082 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0056 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=3.51D-01 Max=3.84D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.32D-02 Max=2.36D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.15D-03 Max=3.86D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.20D-03 Max=1.04D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.59D-04 Max=2.02D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=4.55D-05 Max=3.26D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=6.23D-06 Max=4.21D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 49 RMS=1.16D-06 Max=1.08D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 21 RMS=1.83D-07 Max=1.41D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.86D-08 Max=1.75D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.96D-09 Max=2.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 53.49 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. Calling FoFJK, ICntrl= 100127 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 0.003401679 -0.001438817 0.000941636 2 6 -0.001598284 -0.001845319 -0.003255498 3 6 0.002383529 0.003458478 -0.008952502 4 6 -0.002695560 0.003789805 -0.008813317 5 1 0.000071388 -0.000084983 -0.000226000 6 1 -0.000059456 -0.000102521 0.000126841 7 1 0.000018605 0.000003139 -0.001713967 8 1 -0.000084268 0.000031083 -0.001215439 9 1 0.000435448 -0.000307497 -0.003906317 10 1 -0.001230601 0.000169255 -0.003641008 11 6 0.001444720 -0.000322720 0.001923649 12 6 -0.001554992 -0.001738565 0.002454279 13 1 -0.001941578 0.000420577 0.012172207 14 1 -0.001201432 -0.000470124 0.003683570 15 1 0.001482080 -0.000938332 0.007652246 16 1 0.001128721 -0.000623459 0.002769621 ------------------------------------------------------------------- Cartesian Forces: Max 0.012172207 RMS 0.003287302 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009214197 RMS 0.001671052 Search for a saddle point. Step number 6 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 0 0 0 0 0 Eigenvalues --- -0.11595 0.00386 0.00697 0.00833 0.00856 Eigenvalues --- 0.01193 0.01421 0.01607 0.01795 0.01958 Eigenvalues --- 0.02121 0.02321 0.02445 0.02704 0.02792 Eigenvalues --- 0.03196 0.04419 0.04505 0.04787 0.06242 Eigenvalues --- 0.06649 0.07773 0.07951 0.08337 0.08911 Eigenvalues --- 0.10270 0.11265 0.11788 0.21844 0.22544 Eigenvalues --- 0.23110 0.24164 0.26126 0.26417 0.26608 Eigenvalues --- 0.27365 0.27476 0.27859 0.36414 0.54686 Eigenvalues --- 0.57945 0.64701 Eigenvectors required to have negative eigenvalues: D36 R14 D41 D47 R7 1 0.23056 0.23011 0.22719 -0.22354 0.21631 D39 D6 D35 A28 D7 1 -0.21524 -0.21277 -0.19573 0.18884 0.18656 RFO step: Lambda0=2.759688558D-04 Lambda=-7.17822416D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.02791143 RMS(Int)= 0.00047900 Iteration 2 RMS(Cart)= 0.00041908 RMS(Int)= 0.00018429 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59742 0.00287 0.00000 0.00579 0.00579 2.60321 R2 2.04815 0.00004 0.00000 -0.00199 -0.00199 2.04616 R3 2.04662 0.00035 0.00000 0.00236 0.00229 2.04891 R4 2.59932 0.00230 0.00000 0.00500 0.00478 2.60410 R5 2.04729 0.00007 0.00000 -0.00134 -0.00134 2.04596 R6 2.04786 0.00069 0.00000 0.00184 0.00182 2.04969 R7 4.16162 0.00495 0.00000 0.10415 0.10408 4.26570 R8 2.67234 0.00065 0.00000 -0.00367 -0.00378 2.66856 R9 2.05941 0.00011 0.00000 -0.00029 -0.00029 2.05912 R10 4.64598 0.00921 0.00000 0.19597 0.19608 4.84206 R11 2.05996 0.00010 0.00000 -0.00047 -0.00047 2.05949 R12 4.72159 0.00883 0.00000 0.16976 0.16958 4.89118 R13 4.24400 0.00415 0.00000 0.04989 0.05000 4.29400 R14 4.32063 0.00423 0.00000 0.02754 0.02768 4.34830 R15 2.60485 0.00288 0.00000 0.00486 0.00497 2.60981 R16 2.04788 0.00111 0.00000 -0.00089 -0.00084 2.04704 R17 2.03841 0.00061 0.00000 0.00345 0.00347 2.04188 R18 2.04254 0.00115 0.00000 0.00044 0.00059 2.04313 R19 2.03979 0.00043 0.00000 0.00278 0.00274 2.04254 A1 2.10636 0.00039 0.00000 0.00324 0.00309 2.10945 A2 2.16975 -0.00079 0.00000 -0.02098 -0.02128 2.14847 A3 1.96322 0.00038 0.00000 0.00798 0.00785 1.97107 A4 2.11010 0.00011 0.00000 0.00126 0.00107 2.11117 A5 2.15578 -0.00030 0.00000 -0.01428 -0.01447 2.14131 A6 1.96890 0.00003 0.00000 0.00344 0.00333 1.97224 A7 1.52868 -0.00008 0.00000 -0.01375 -0.01371 1.51497 A8 2.02666 -0.00125 0.00000 -0.00632 -0.00627 2.02039 A9 2.11141 0.00043 0.00000 -0.00324 -0.00343 2.10797 A10 2.09389 -0.00012 0.00000 0.00163 0.00173 2.09562 A11 2.06255 -0.00031 0.00000 0.00171 0.00179 2.06434 A12 1.79964 0.00003 0.00000 -0.00798 -0.00786 1.79178 A13 1.66074 0.00119 0.00000 0.03032 0.03046 1.69120 A14 2.11515 0.00034 0.00000 -0.00476 -0.00513 2.11002 A15 2.09223 -0.00005 0.00000 0.00187 0.00209 2.09431 A16 1.13497 -0.00074 0.00000 -0.03120 -0.03141 1.10356 A17 2.06169 -0.00028 0.00000 0.00247 0.00262 2.06431 A18 1.76868 -0.00038 0.00000 -0.00354 -0.00354 1.76515 A19 1.66008 0.00122 0.00000 0.03163 0.03158 1.69166 A20 1.41864 0.00091 0.00000 -0.00506 -0.00508 1.41356 A21 1.39576 0.00094 0.00000 -0.00016 -0.00042 1.39534 A22 2.09369 -0.00025 0.00000 0.00435 0.00384 2.09753 A23 2.11841 0.00023 0.00000 -0.00352 -0.00345 2.11496 A24 2.02492 0.00025 0.00000 -0.01121 -0.01138 2.01354 A25 2.09997 -0.00038 0.00000 0.00427 0.00382 2.10380 A26 2.11289 0.00079 0.00000 -0.00177 -0.00188 2.11101 A27 2.03438 -0.00025 0.00000 -0.01377 -0.01412 2.02027 A28 1.20459 0.00065 0.00000 -0.03273 -0.03291 1.17168 A29 1.47093 0.00034 0.00000 -0.04235 -0.04236 1.42857 A30 1.38164 0.00000 0.00000 -0.00669 -0.00670 1.37494 A31 1.43718 0.00050 0.00000 -0.03126 -0.03136 1.40582 A32 1.36465 0.00031 0.00000 -0.00318 -0.00309 1.36156 D1 -2.99982 0.00014 0.00000 0.00823 0.00821 -2.99161 D2 -0.04133 0.00015 0.00000 0.00585 0.00580 -0.03554 D3 -1.45743 -0.00096 0.00000 -0.01326 -0.01320 -1.47063 D4 0.47954 0.00016 0.00000 0.04311 0.04291 0.52245 D5 -2.84515 0.00018 0.00000 0.04072 0.04049 -2.80466 D6 2.02194 -0.00094 0.00000 0.02162 0.02149 2.04343 D7 -2.04389 -0.00017 0.00000 -0.04166 -0.04159 -2.08548 D8 1.41125 -0.00017 0.00000 -0.00902 -0.00908 1.40217 D9 3.01205 0.00009 0.00000 -0.01033 -0.01037 3.00168 D10 0.06119 0.00011 0.00000 -0.01110 -0.01108 0.05010 D11 -0.48269 -0.00049 0.00000 -0.04345 -0.04331 -0.52600 D12 2.84963 -0.00046 0.00000 -0.04421 -0.04402 2.80561 D13 2.03959 0.00083 0.00000 0.04308 0.04297 2.08256 D14 -1.42978 0.00032 0.00000 0.01229 0.01233 -1.41746 D15 0.29698 -0.00039 0.00000 -0.00575 -0.00568 0.29131 D16 2.20056 -0.00008 0.00000 0.00769 0.00762 2.20818 D17 0.20568 0.00016 0.00000 0.01205 0.01192 0.21759 D18 -0.00988 0.00022 0.00000 0.00140 0.00141 -0.00846 D19 -2.97147 0.00019 0.00000 0.00378 0.00382 -2.96765 D20 -1.18880 0.00132 0.00000 0.03976 0.03988 -1.14891 D21 2.94432 0.00022 0.00000 0.00215 0.00212 2.94644 D22 -0.01727 0.00018 0.00000 0.00454 0.00453 -0.01274 D23 1.76540 0.00131 0.00000 0.04051 0.04059 1.80599 D24 1.14208 -0.00111 0.00000 -0.02978 -0.03012 1.11196 D25 -1.81952 -0.00114 0.00000 -0.02740 -0.02770 -1.84722 D26 -0.03684 -0.00001 0.00000 0.00857 0.00836 -0.02848 D27 -1.01519 -0.00022 0.00000 -0.01072 -0.01062 -1.02582 D28 -3.11860 -0.00029 0.00000 -0.02040 -0.02051 -3.13911 D29 -0.98485 -0.00030 0.00000 -0.00313 -0.00339 -0.98824 D30 1.09719 0.00026 0.00000 -0.00591 -0.00615 1.09104 D31 -3.09082 0.00023 0.00000 0.00486 0.00497 -3.08585 D32 -0.85693 -0.00037 0.00000 -0.00232 -0.00185 -0.85877 D33 0.89860 0.00081 0.00000 -0.00035 -0.00079 0.89781 D34 0.01930 0.00006 0.00000 -0.00553 -0.00548 0.01383 D35 -2.82772 -0.00055 0.00000 0.04185 0.04210 -2.78562 D36 2.82638 0.00089 0.00000 -0.04410 -0.04420 2.78217 D37 -0.02065 0.00029 0.00000 0.00329 0.00338 -0.01727 D38 -1.40071 -0.00017 0.00000 -0.02713 -0.02733 -1.42804 D39 2.05810 -0.00097 0.00000 0.00821 0.00798 2.06608 D40 1.55958 0.00011 0.00000 0.00554 0.00561 1.56518 D41 -1.90409 0.00082 0.00000 -0.02882 -0.02867 -1.93276 D42 1.92323 -0.00086 0.00000 0.01168 0.01213 1.93536 D43 1.38072 -0.00025 0.00000 0.02876 0.02862 1.40935 D44 -1.50012 -0.00011 0.00000 -0.03184 -0.03127 -1.53139 D45 -2.04263 0.00049 0.00000 -0.01477 -0.01477 -2.05741 D46 -1.61214 0.00006 0.00000 0.00807 0.00813 -1.60401 D47 1.81344 -0.00049 0.00000 0.05092 0.05075 1.86420 Item Value Threshold Converged? Maximum Force 0.009214 0.000450 NO RMS Force 0.001671 0.000300 NO Maximum Displacement 0.133739 0.001800 NO RMS Displacement 0.027980 0.001200 NO Predicted change in Energy=-3.418632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630063 -0.867357 -0.068760 2 6 0 -1.194510 -0.885442 -0.056992 3 6 0 -0.497282 0.249473 -0.410277 4 6 0 0.914807 0.256137 -0.420662 5 1 0 2.704658 -0.824848 0.057161 6 1 0 -2.268558 -0.860187 0.077041 7 1 0 -1.018763 1.200639 -0.513489 8 1 0 1.425699 1.210919 -0.543632 9 1 0 -0.812529 -1.885564 -0.231084 10 1 0 1.262250 -1.875647 -0.222502 11 6 0 0.919374 -0.987500 1.904230 12 6 0 -0.461017 -1.029196 1.894646 13 1 0 -1.038945 -0.131463 2.064982 14 1 0 -0.989992 -1.961565 2.032986 15 1 0 1.434673 -0.054128 2.095837 16 1 0 1.504898 -1.881150 2.065684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.824655 0.000000 3 C 2.426837 1.378031 0.000000 4 C 1.377557 2.425835 1.412143 0.000000 5 H 1.082783 3.901309 3.409558 2.144857 0.000000 6 H 3.901353 1.082674 2.146216 3.409942 4.973382 7 H 3.389789 2.142664 1.089638 2.153926 4.276927 8 H 2.141611 3.390729 2.154070 1.089835 2.478111 9 H 2.651292 1.084648 2.165611 2.757990 3.684944 10 H 1.084237 2.653973 2.765384 2.168983 1.806358 11 C 2.100524 2.885362 2.982274 2.636622 2.573977 12 C 2.872937 2.089873 2.636092 2.984229 3.666006 13 H 3.495426 2.257313 2.562308 3.185249 4.304265 14 H 3.532607 2.359635 3.331815 3.816654 4.341250 15 H 2.320560 3.498336 3.178872 2.588299 2.522513 16 H 2.366283 3.575471 3.831275 3.331385 2.566976 6 7 8 9 10 6 H 0.000000 7 H 2.481474 0.000000 8 H 4.280450 2.444670 0.000000 9 H 1.807307 3.105950 3.833478 0.000000 10 H 3.686122 3.840733 3.107527 2.074821 0.000000 11 C 3.676648 3.793374 3.328879 2.892330 2.330098 12 C 2.568941 3.329017 3.810906 2.318546 2.858049 13 H 2.448448 2.902312 3.831622 2.898285 3.683784 14 H 2.583310 4.060159 4.747544 2.272286 3.188605 15 H 4.294088 3.795045 2.926981 3.717343 2.953363 16 H 4.385891 4.745358 4.046689 3.262765 2.301023 11 12 13 14 15 11 C 0.000000 12 C 1.381053 0.000000 13 H 2.143281 1.081175 0.000000 14 H 2.147338 1.080863 1.831036 0.000000 15 H 1.083249 2.141232 2.475019 3.085655 0.000000 16 H 1.080517 2.149395 3.087482 2.496400 1.828620 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 -0.281647 -1.430587 0.543473 2 6 0 -0.469647 1.387761 0.527736 3 6 0 -1.259346 0.622918 -0.303143 4 6 0 -1.168219 -0.786229 -0.291067 5 1 0 -0.111788 -2.496455 0.456924 6 1 0 -0.441909 2.465899 0.432699 7 1 0 -1.832126 1.096360 -1.100067 8 1 0 -1.684515 -1.343692 -1.072357 9 1 0 -0.128703 1.038780 1.496462 10 1 0 0.026148 -1.030245 1.502931 11 6 0 1.461629 -0.597635 -0.280773 12 6 0 1.371558 0.780183 -0.252251 13 1 0 1.060711 1.328699 -1.130570 14 1 0 1.889628 1.355656 0.501870 15 1 0 1.232954 -1.139594 -1.190397 16 1 0 2.063619 -1.133871 0.438656 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3473895 4.0299213 2.5339785 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 144.7703227049 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:\Laboratories\Year 3\Computational Labs\Transition States and Reactivity\Reaction of Butadiene with Ethylene\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.773805 -0.000940 0.000697 0.633423 Ang= -78.61 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) = 0.115014499522 A.U. after 15 cycles NFock= 14 Conv=0.20D-08 -V/T= 1.0055 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=3.52D-01 Max=3.87D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.30D-02 Max=2.30D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.83D-03 Max=3.48D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.04D-03 Max=9.22D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.02D-04 Max=1.13D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.37D-05 Max=2.67D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=5.25D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 49 RMS=7.44D-07 Max=5.10D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=1.30D-07 Max=1.52D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 2 RMS=2.72D-08 Max=1.83D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.42D-09 Max=2.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 53.92 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. Calling FoFJK, ICntrl= 100127 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 0.001323907 -0.000564426 0.001137990 2 6 -0.000583315 -0.001078751 -0.001592082 3 6 0.001204784 0.001809703 -0.004859661 4 6 -0.001219361 0.001954340 -0.004747894 5 1 0.000026774 -0.000031471 -0.000033794 6 1 -0.000018007 0.000005404 0.000220691 7 1 -0.000052837 -0.000089470 -0.001167843 8 1 -0.000027012 -0.000049574 -0.000829546 9 1 0.000187667 -0.000167059 -0.002132056 10 1 -0.000480995 0.000075325 -0.002000869 11 6 0.000383662 -0.000149124 0.000244603 12 6 -0.000519497 -0.000861421 -0.000117902 13 1 -0.001062175 0.000215072 0.007712650 14 1 -0.000660927 -0.000159281 0.002118996 15 1 0.000933972 -0.000673616 0.004598511 16 1 0.000563360 -0.000235650 0.001448207 ------------------------------------------------------------------- Cartesian Forces: Max 0.007712650 RMS 0.001861749 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005104777 RMS 0.000879481 Search for a saddle point. Step number 7 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 0 0 0 0 0 0 Eigenvalues --- -0.12315 0.00331 0.00679 0.00779 0.00839 Eigenvalues --- 0.01158 0.01397 0.01495 0.01749 0.01937 Eigenvalues --- 0.02104 0.02188 0.02446 0.02642 0.02759 Eigenvalues --- 0.03147 0.04339 0.04444 0.04749 0.06208 Eigenvalues --- 0.06646 0.07777 0.07920 0.08327 0.08861 Eigenvalues --- 0.10196 0.11205 0.11874 0.21801 0.22537 Eigenvalues --- 0.23138 0.24087 0.26141 0.26417 0.26621 Eigenvalues --- 0.27341 0.27480 0.27850 0.36385 0.54390 Eigenvalues --- 0.57150 0.64352 Eigenvectors required to have negative eigenvalues: D36 R14 D41 R7 D47 1 0.23069 0.23059 0.22417 0.22286 -0.22082 D39 D6 D35 R12 A28 1 -0.21396 -0.21286 -0.19756 0.19350 0.18573 RFO step: Lambda0=4.624275222D-05 Lambda=-3.22806101D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.02808908 RMS(Int)= 0.00048699 Iteration 2 RMS(Cart)= 0.00042956 RMS(Int)= 0.00018492 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00018492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60321 0.00131 0.00000 0.00257 0.00260 2.60580 R2 2.04616 0.00002 0.00000 -0.00124 -0.00124 2.04493 R3 2.04891 0.00019 0.00000 0.00177 0.00169 2.05060 R4 2.60410 0.00115 0.00000 0.00220 0.00195 2.60605 R5 2.04596 0.00005 0.00000 -0.00094 -0.00094 2.04502 R6 2.04969 0.00034 0.00000 0.00130 0.00126 2.05094 R7 4.26570 0.00278 0.00000 0.11543 0.11541 4.38112 R8 2.66856 0.00039 0.00000 -0.00104 -0.00118 2.66738 R9 2.05912 0.00006 0.00000 -0.00005 -0.00005 2.05906 R10 4.84206 0.00510 0.00000 0.19596 0.19601 5.03807 R11 2.05949 0.00004 0.00000 -0.00025 -0.00025 2.05924 R12 4.89118 0.00474 0.00000 0.16803 0.16782 5.05900 R13 4.29400 0.00197 0.00000 0.02300 0.02313 4.31713 R14 4.34830 0.00186 0.00000 -0.00249 -0.00234 4.34596 R15 2.60981 0.00112 0.00000 0.00098 0.00112 2.61093 R16 2.04704 0.00056 0.00000 -0.00028 -0.00020 2.04685 R17 2.04188 0.00025 0.00000 0.00266 0.00265 2.04453 R18 2.04313 0.00062 0.00000 0.00149 0.00169 2.04482 R19 2.04254 0.00020 0.00000 0.00234 0.00227 2.04481 A1 2.10945 0.00018 0.00000 0.00199 0.00190 2.11136 A2 2.14847 -0.00044 0.00000 -0.01524 -0.01539 2.13309 A3 1.97107 0.00019 0.00000 0.00522 0.00515 1.97622 A4 2.11117 0.00007 0.00000 0.00060 0.00050 2.11167 A5 2.14131 -0.00021 0.00000 -0.01076 -0.01071 2.13060 A6 1.97224 0.00002 0.00000 0.00349 0.00337 1.97560 A7 1.51497 -0.00009 0.00000 -0.01336 -0.01325 1.50172 A8 2.02039 -0.00058 0.00000 -0.01351 -0.01360 2.00679 A9 2.10797 0.00017 0.00000 -0.00111 -0.00128 2.10670 A10 2.09562 -0.00004 0.00000 0.00112 0.00115 2.09676 A11 2.06434 -0.00012 0.00000 0.00061 0.00073 2.06507 A12 1.79178 -0.00005 0.00000 -0.01051 -0.01035 1.78144 A13 1.69120 0.00070 0.00000 0.03207 0.03222 1.72341 A14 2.11002 0.00013 0.00000 -0.00246 -0.00284 2.10718 A15 2.09431 -0.00001 0.00000 0.00168 0.00189 2.09621 A16 1.10356 -0.00048 0.00000 -0.03119 -0.03132 1.07225 A17 2.06431 -0.00011 0.00000 0.00090 0.00105 2.06536 A18 1.76515 -0.00018 0.00000 -0.00155 -0.00159 1.76356 A19 1.69166 0.00070 0.00000 0.03263 0.03255 1.72420 A20 1.41356 0.00038 0.00000 0.00063 0.00063 1.41419 A21 1.39534 0.00040 0.00000 0.00738 0.00726 1.40260 A22 2.09753 -0.00007 0.00000 0.00490 0.00441 2.10193 A23 2.11496 0.00009 0.00000 -0.00220 -0.00206 2.11289 A24 2.01354 0.00002 0.00000 -0.01194 -0.01198 2.00156 A25 2.10380 -0.00017 0.00000 0.00290 0.00236 2.10616 A26 2.11101 0.00037 0.00000 -0.00071 -0.00090 2.11011 A27 2.02027 -0.00021 0.00000 -0.01522 -0.01540 2.00486 A28 1.17168 0.00007 0.00000 -0.03697 -0.03710 1.13458 A29 1.42857 -0.00011 0.00000 -0.04716 -0.04715 1.38142 A30 1.37494 -0.00001 0.00000 0.00086 0.00086 1.37581 A31 1.40582 0.00001 0.00000 -0.03419 -0.03424 1.37157 A32 1.36156 0.00015 0.00000 0.00691 0.00698 1.36854 D1 -2.99161 0.00013 0.00000 0.01065 0.01067 -2.98094 D2 -0.03554 0.00012 0.00000 0.01148 0.01144 -0.02410 D3 -1.47063 -0.00048 0.00000 -0.00949 -0.00949 -1.48012 D4 0.52245 0.00031 0.00000 0.03613 0.03601 0.55846 D5 -2.80466 0.00031 0.00000 0.03696 0.03678 -2.76788 D6 2.04343 -0.00029 0.00000 0.01599 0.01586 2.05929 D7 -2.08548 -0.00027 0.00000 -0.03367 -0.03360 -2.11909 D8 1.40217 -0.00011 0.00000 -0.00978 -0.00982 1.39235 D9 3.00168 -0.00007 0.00000 -0.01454 -0.01464 2.98705 D10 0.05010 -0.00005 0.00000 -0.01845 -0.01846 0.03165 D11 -0.52600 -0.00045 0.00000 -0.03493 -0.03490 -0.56089 D12 2.80561 -0.00044 0.00000 -0.03883 -0.03872 2.76689 D13 2.08256 0.00054 0.00000 0.03468 0.03464 2.11719 D14 -1.41746 0.00020 0.00000 0.01547 0.01552 -1.40193 D15 0.29131 -0.00019 0.00000 -0.00557 -0.00540 0.28591 D16 2.20818 0.00002 0.00000 0.00973 0.00978 2.21796 D17 0.21759 0.00013 0.00000 0.01463 0.01446 0.23205 D18 -0.00846 0.00011 0.00000 0.00252 0.00256 -0.00590 D19 -2.96765 0.00010 0.00000 0.00161 0.00171 -2.96594 D20 -1.14891 0.00078 0.00000 0.03965 0.03979 -1.10912 D21 2.94644 0.00011 0.00000 0.00641 0.00636 2.95280 D22 -0.01274 0.00010 0.00000 0.00551 0.00551 -0.00723 D23 1.80599 0.00078 0.00000 0.04355 0.04360 1.84959 D24 1.11196 -0.00065 0.00000 -0.02570 -0.02608 1.08589 D25 -1.84722 -0.00065 0.00000 -0.02661 -0.02693 -1.87415 D26 -0.02848 0.00003 0.00000 0.01143 0.01116 -0.01733 D27 -1.02582 -0.00016 0.00000 -0.01467 -0.01445 -1.04027 D28 -3.13911 -0.00025 0.00000 -0.02317 -0.02314 3.12093 D29 -0.98824 -0.00017 0.00000 -0.01009 -0.01044 -0.99868 D30 1.09104 0.00008 0.00000 -0.01039 -0.01075 1.08028 D31 -3.08585 0.00013 0.00000 -0.00002 0.00006 -3.08580 D32 -0.85877 -0.00020 0.00000 -0.00356 -0.00322 -0.86200 D33 0.89781 0.00035 0.00000 -0.00724 -0.00759 0.89023 D34 0.01383 -0.00001 0.00000 -0.00904 -0.00896 0.00486 D35 -2.78562 0.00004 0.00000 0.03877 0.03902 -2.74660 D36 2.78217 0.00011 0.00000 -0.04053 -0.04061 2.74157 D37 -0.01727 0.00015 0.00000 0.00727 0.00737 -0.00990 D38 -1.42804 -0.00025 0.00000 -0.02683 -0.02703 -1.45507 D39 2.06608 -0.00038 0.00000 0.00117 0.00093 2.06701 D40 1.56518 0.00011 0.00000 0.00452 0.00451 1.56970 D41 -1.93276 0.00020 0.00000 -0.02225 -0.02224 -1.95499 D42 1.93536 -0.00025 0.00000 0.01898 0.01949 1.95486 D43 1.40935 0.00006 0.00000 0.03463 0.03440 1.44375 D44 -1.53139 -0.00017 0.00000 -0.02394 -0.02327 -1.55466 D45 -2.05741 0.00013 0.00000 -0.00829 -0.00837 -2.06577 D46 -1.60401 0.00002 0.00000 0.01046 0.01057 -1.59344 D47 1.86420 0.00006 0.00000 0.05286 0.05279 1.91699 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.138794 0.001800 NO RMS Displacement 0.028139 0.001200 NO Predicted change in Energy=-1.695044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.630054 -0.851235 -0.065021 2 6 0 -1.190200 -0.876269 -0.056724 3 6 0 -0.496948 0.252035 -0.441623 4 6 0 0.914507 0.263212 -0.449015 5 1 0 2.702304 -0.804235 0.073090 6 1 0 -2.262361 -0.849290 0.087659 7 1 0 -1.022062 1.197120 -0.576974 8 1 0 1.423444 1.215388 -0.596633 9 1 0 -0.807908 -1.876299 -0.234760 10 1 0 1.263557 -1.859195 -0.229975 11 6 0 0.917808 -1.001521 1.915892 12 6 0 -0.463432 -1.034701 1.911175 13 1 0 -1.037735 -0.146214 2.138429 14 1 0 -0.997334 -1.967009 2.040090 15 1 0 1.443763 -0.084582 2.152104 16 1 0 1.497369 -1.904085 2.057453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820378 0.000000 3 C 2.425525 1.379064 0.000000 4 C 1.378931 2.425305 1.411519 0.000000 5 H 1.082129 3.895334 3.408203 2.146684 0.000000 6 H 3.895409 1.082175 2.147031 3.408545 4.964891 7 H 3.389922 2.144265 1.089610 2.153801 4.277722 8 H 2.143882 3.390822 2.154061 1.089701 2.482517 9 H 2.650138 1.085313 2.160855 2.755019 3.683162 10 H 1.085133 2.648978 2.757075 2.162041 1.809635 11 C 2.110426 2.889741 3.021724 2.681855 2.572794 12 C 2.884735 2.103787 2.681879 3.025524 3.667909 13 H 3.531196 2.318388 2.666031 3.267070 4.322789 14 H 3.546775 2.371400 3.366518 3.850281 4.348385 15 H 2.353317 3.527528 3.256853 2.677106 2.534585 16 H 2.372972 3.570599 3.856363 3.364415 2.568897 6 7 8 9 10 6 H 0.000000 7 H 2.483520 0.000000 8 H 4.279756 2.445654 0.000000 9 H 1.809457 3.099818 3.829937 0.000000 10 H 3.681426 3.832169 3.100494 2.071541 0.000000 11 C 3.671388 3.848571 3.388677 2.892860 2.336642 12 C 2.568216 3.388802 3.861645 2.330663 2.871725 13 H 2.489916 3.029555 3.923254 2.945851 3.720159 14 H 2.581003 4.106257 4.789585 2.284525 3.205690 15 H 4.310693 3.894987 3.040705 3.738635 2.975907 16 H 4.373586 4.785939 4.096431 3.251049 2.299785 11 12 13 14 15 11 C 0.000000 12 C 1.381646 0.000000 13 H 2.145978 1.082071 0.000000 14 H 2.148339 1.082066 1.823896 0.000000 15 H 1.083144 2.144334 2.482301 3.084644 0.000000 16 H 1.081921 2.149876 3.086004 2.495557 1.822751 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 -0.378670 -1.408596 0.526880 2 6 0 -0.378816 1.411767 0.517710 3 6 0 -1.239657 0.704706 -0.295208 4 6 0 -1.241822 -0.706792 -0.287915 5 1 0 -0.271000 -2.481120 0.431474 6 1 0 -0.270832 2.483748 0.416220 7 1 0 -1.802637 1.218452 -1.073905 8 1 0 -1.811943 -1.227126 -1.057110 9 1 0 -0.068660 1.041018 1.489436 10 1 0 -0.058326 -1.030495 1.492247 11 6 0 1.439921 -0.691707 -0.268541 12 6 0 1.441807 0.689819 -0.250431 13 1 0 1.225799 1.253952 -1.148190 14 1 0 1.985962 1.234855 0.509635 15 1 0 1.226074 -1.228077 -1.184935 16 1 0 1.988989 -1.260388 0.470160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769328 3.9342892 2.4903366 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 144.3550849540 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:\Laboratories\Year 3\Computational Labs\Transition States and Reactivity\Reaction of Butadiene with Ethylene\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999452 -0.000205 0.001307 0.033062 Ang= -3.79 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) = 0.113286321798 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -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=3.52D-01 Max=3.88D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.26D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.83D-03 Max=3.16D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.25D-04 Max=8.78D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.70D-04 Max=1.15D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.64D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.23D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.81D-07 Max=4.49D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=1.11D-07 Max=1.42D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.55D-08 Max=2.06D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.35D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.23 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. Calling FoFJK, ICntrl= 100127 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 0.000382632 -0.000152720 0.000459350 2 6 -0.000256066 -0.000543160 -0.000756040 3 6 0.000431941 0.000764292 -0.001934328 4 6 -0.000355415 0.000756300 -0.001765712 5 1 0.000007278 -0.000002829 0.000033673 6 1 -0.000011692 0.000029469 0.000154920 7 1 -0.000041006 -0.000068124 -0.000536552 8 1 -0.000009021 -0.000045356 -0.000367864 9 1 0.000062480 -0.000079465 -0.000661798 10 1 -0.000085038 0.000008156 -0.000601946 11 6 -0.000039733 -0.000054393 -0.000038131 12 6 -0.000032658 -0.000328756 -0.000403167 13 1 -0.000385221 0.000103997 0.003427230 14 1 -0.000257385 -0.000022572 0.000700756 15 1 0.000433295 -0.000313146 0.001904064 16 1 0.000155609 -0.000051692 0.000385544 ------------------------------------------------------------------- Cartesian Forces: Max 0.003427230 RMS 0.000760269 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002061045 RMS 0.000343645 Search for a saddle point. Step number 8 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 0 0 0 0 0 0 0 Eigenvalues --- -0.12606 0.00291 0.00685 0.00720 0.00825 Eigenvalues --- 0.01126 0.01378 0.01407 0.01700 0.01906 Eigenvalues --- 0.02000 0.02176 0.02443 0.02620 0.02738 Eigenvalues --- 0.03098 0.04264 0.04352 0.04703 0.06178 Eigenvalues --- 0.06637 0.07778 0.07911 0.08325 0.08826 Eigenvalues --- 0.10100 0.11114 0.11898 0.21724 0.22524 Eigenvalues --- 0.23154 0.24021 0.26154 0.26428 0.26631 Eigenvalues --- 0.27318 0.27498 0.27849 0.36392 0.54422 Eigenvalues --- 0.56790 0.64185 Eigenvectors required to have negative eigenvalues: D36 R7 R14 D41 D47 1 0.23228 0.23046 0.22998 0.21978 -0.21797 D39 D6 R12 D35 A28 1 -0.21334 -0.21291 0.20188 -0.20099 0.18207 RFO step: Lambda0=5.347847544D-06 Lambda=-7.66863561D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02270751 RMS(Int)= 0.00033259 Iteration 2 RMS(Cart)= 0.00030939 RMS(Int)= 0.00012456 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60580 0.00044 0.00000 0.00121 0.00124 2.60704 R2 2.04493 0.00001 0.00000 -0.00042 -0.00042 2.04450 R3 2.05060 0.00008 0.00000 0.00079 0.00074 2.05134 R4 2.60605 0.00051 0.00000 0.00115 0.00098 2.60704 R5 2.04502 0.00003 0.00000 -0.00043 -0.00043 2.04458 R6 2.05094 0.00013 0.00000 0.00050 0.00045 2.05139 R7 4.38112 0.00118 0.00000 0.09572 0.09571 4.47683 R8 2.66738 0.00022 0.00000 -0.00051 -0.00061 2.66678 R9 2.05906 0.00003 0.00000 0.00009 0.00009 2.05915 R10 5.03807 0.00206 0.00000 0.14871 0.14873 5.18680 R11 2.05924 0.00001 0.00000 -0.00006 -0.00006 2.05918 R12 5.05900 0.00184 0.00000 0.12883 0.12868 5.18768 R13 4.31713 0.00059 0.00000 -0.01098 -0.01089 4.30623 R14 4.34596 0.00049 0.00000 -0.03470 -0.03459 4.31137 R15 2.61093 0.00027 0.00000 0.00002 0.00012 2.61105 R16 2.04685 0.00024 0.00000 0.00015 0.00021 2.04706 R17 2.04453 0.00005 0.00000 0.00150 0.00149 2.04602 R18 2.04482 0.00027 0.00000 0.00184 0.00201 2.04683 R19 2.04481 0.00007 0.00000 0.00137 0.00134 2.04615 A1 2.11136 0.00006 0.00000 0.00013 0.00011 2.11147 A2 2.13309 -0.00014 0.00000 -0.00729 -0.00733 2.12576 A3 1.97622 0.00005 0.00000 0.00233 0.00230 1.97852 A4 2.11167 0.00003 0.00000 -0.00039 -0.00043 2.11124 A5 2.13060 -0.00008 0.00000 -0.00515 -0.00502 2.12558 A6 1.97560 0.00001 0.00000 0.00266 0.00255 1.97815 A7 1.50172 -0.00003 0.00000 -0.00717 -0.00704 1.49468 A8 2.00679 -0.00023 0.00000 -0.01656 -0.01668 1.99011 A9 2.10670 0.00005 0.00000 0.00015 0.00005 2.10675 A10 2.09676 -0.00001 0.00000 0.00020 0.00017 2.09693 A11 2.06507 -0.00004 0.00000 0.00024 0.00035 2.06542 A12 1.78144 -0.00007 0.00000 -0.01134 -0.01126 1.77017 A13 1.72341 0.00030 0.00000 0.02595 0.02607 1.74948 A14 2.10718 0.00005 0.00000 -0.00038 -0.00064 2.10654 A15 2.09621 -0.00001 0.00000 0.00067 0.00082 2.09703 A16 1.07225 -0.00021 0.00000 -0.02639 -0.02643 1.04582 A17 2.06536 -0.00004 0.00000 0.00006 0.00015 2.06551 A18 1.76356 -0.00006 0.00000 0.00203 0.00197 1.76553 A19 1.72420 0.00028 0.00000 0.02562 0.02555 1.74975 A20 1.41419 0.00015 0.00000 0.00480 0.00477 1.41896 A21 1.40260 0.00016 0.00000 0.01376 0.01374 1.41634 A22 2.10193 -0.00001 0.00000 0.00365 0.00334 2.10528 A23 2.11289 0.00003 0.00000 -0.00216 -0.00203 2.11086 A24 2.00156 -0.00003 0.00000 -0.00759 -0.00757 1.99398 A25 2.10616 -0.00008 0.00000 0.00032 -0.00004 2.10612 A26 2.11011 0.00015 0.00000 -0.00020 -0.00034 2.10977 A27 2.00486 -0.00010 0.00000 -0.01055 -0.01051 1.99435 A28 1.13458 -0.00006 0.00000 -0.03272 -0.03273 1.10185 A29 1.38142 -0.00012 0.00000 -0.03908 -0.03910 1.34232 A30 1.37581 0.00003 0.00000 0.00747 0.00751 1.38331 A31 1.37157 -0.00007 0.00000 -0.02947 -0.02951 1.34207 A32 1.36854 0.00009 0.00000 0.01368 0.01367 1.38221 D1 -2.98094 0.00008 0.00000 0.00847 0.00852 -2.97242 D2 -0.02410 0.00008 0.00000 0.01069 0.01067 -0.01343 D3 -1.48012 -0.00016 0.00000 -0.00539 -0.00540 -1.48552 D4 0.55846 0.00016 0.00000 0.02271 0.02268 0.58114 D5 -2.76788 0.00016 0.00000 0.02493 0.02483 -2.74305 D6 2.05929 -0.00008 0.00000 0.00885 0.00876 2.06804 D7 -2.11909 -0.00012 0.00000 -0.02064 -0.02057 -2.13965 D8 1.39235 -0.00005 0.00000 -0.00715 -0.00714 1.38521 D9 2.98705 -0.00009 0.00000 -0.01321 -0.01330 2.97374 D10 0.03165 -0.00008 0.00000 -0.01693 -0.01695 0.01470 D11 -0.56089 -0.00020 0.00000 -0.02120 -0.02124 -0.58213 D12 2.76689 -0.00019 0.00000 -0.02492 -0.02489 2.74201 D13 2.11719 0.00018 0.00000 0.02227 0.02225 2.13944 D14 -1.40193 0.00008 0.00000 0.01436 0.01439 -1.38754 D15 0.28591 -0.00006 0.00000 -0.00095 -0.00083 0.28508 D16 2.21796 0.00003 0.00000 0.00664 0.00671 2.22467 D17 0.23205 0.00006 0.00000 0.00926 0.00919 0.24124 D18 -0.00590 0.00005 0.00000 0.00440 0.00442 -0.00148 D19 -2.96594 0.00004 0.00000 0.00215 0.00224 -2.96371 D20 -1.10912 0.00033 0.00000 0.03399 0.03408 -1.07504 D21 2.95280 0.00004 0.00000 0.00805 0.00799 2.96080 D22 -0.00723 0.00004 0.00000 0.00581 0.00580 -0.00143 D23 1.84959 0.00033 0.00000 0.03764 0.03765 1.88724 D24 1.08589 -0.00026 0.00000 -0.01607 -0.01634 1.06955 D25 -1.87415 -0.00027 0.00000 -0.01831 -0.01852 -1.89268 D26 -0.01733 0.00002 0.00000 0.01352 0.01332 -0.00401 D27 -1.04027 -0.00009 0.00000 -0.01732 -0.01713 -1.05740 D28 3.12093 -0.00013 0.00000 -0.02301 -0.02291 3.09802 D29 -0.99868 -0.00009 0.00000 -0.01429 -0.01452 -1.01320 D30 1.08028 0.00001 0.00000 -0.01366 -0.01397 1.06632 D31 -3.08580 0.00004 0.00000 -0.00473 -0.00467 -3.09047 D32 -0.86200 -0.00010 0.00000 -0.00607 -0.00603 -0.86803 D33 0.89023 0.00009 0.00000 -0.01400 -0.01421 0.87602 D34 0.00486 -0.00001 0.00000 -0.00609 -0.00603 -0.00116 D35 -2.74660 0.00010 0.00000 0.02765 0.02776 -2.71884 D36 2.74157 -0.00005 0.00000 -0.02549 -0.02548 2.71609 D37 -0.00990 0.00006 0.00000 0.00825 0.00831 -0.00159 D38 -1.45507 -0.00016 0.00000 -0.02054 -0.02066 -1.47572 D39 2.06701 -0.00013 0.00000 -0.00331 -0.00345 2.06356 D40 1.56970 0.00007 0.00000 0.00383 0.00379 1.57349 D41 -1.95499 0.00004 0.00000 -0.01214 -0.01220 -1.96719 D42 1.95486 0.00000 0.00000 0.01965 0.02000 1.97485 D43 1.44375 0.00009 0.00000 0.03045 0.03025 1.47399 D44 -1.55466 -0.00005 0.00000 -0.01014 -0.00971 -1.56438 D45 -2.06577 0.00004 0.00000 0.00066 0.00053 -2.06524 D46 -1.59344 0.00000 0.00000 0.01384 0.01394 -1.57950 D47 1.91699 0.00011 0.00000 0.04359 0.04366 1.96065 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.108887 0.001800 NO RMS Displacement 0.022726 0.001200 NO Predicted change in Energy=-4.078609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631341 -0.836871 -0.060601 2 6 0 -1.188409 -0.870299 -0.056408 3 6 0 -0.497832 0.251671 -0.465730 4 6 0 0.913266 0.268164 -0.468677 5 1 0 2.701588 -0.781784 0.087904 6 1 0 -2.259242 -0.840340 0.095332 7 1 0 -1.026439 1.190515 -0.628505 8 1 0 1.419199 1.218827 -0.634958 9 1 0 -0.806367 -1.871602 -0.229185 10 1 0 1.271648 -1.847052 -0.229474 11 6 0 0.916594 -1.013806 1.922469 12 6 0 -0.464951 -1.035168 1.922368 13 1 0 -1.031199 -0.153328 2.196050 14 1 0 -1.006384 -1.965591 2.038833 15 1 0 1.454533 -0.114030 2.195359 16 1 0 1.487482 -1.926186 2.040393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819950 0.000000 3 C 2.425372 1.379585 0.000000 4 C 1.379587 2.425510 1.411198 0.000000 5 H 1.081904 3.893678 3.407466 2.147153 0.000000 6 H 3.893708 1.081946 2.147054 3.407594 4.961181 7 H 3.390663 2.144873 1.089655 2.153771 4.278012 8 H 2.144944 3.390986 2.153843 1.089669 2.483847 9 H 2.653584 1.085548 2.158572 2.755557 3.687003 10 H 1.085524 2.652522 2.755270 2.158656 1.811147 11 C 2.115357 2.892678 3.050496 2.713123 2.570149 12 C 2.892391 2.113322 2.712941 3.052090 3.668301 13 H 3.556518 2.369035 2.744736 3.325563 4.332774 14 H 3.555168 2.371251 3.383446 3.868116 4.353915 15 H 2.375525 3.553525 3.320672 2.745202 2.538191 16 H 2.370966 3.559756 3.868486 3.382355 2.568253 6 7 8 9 10 6 H 0.000000 7 H 2.483569 0.000000 8 H 4.278367 2.445810 0.000000 9 H 1.810982 3.095875 3.829954 0.000000 10 H 3.685939 3.829783 3.096095 2.078160 0.000000 11 C 3.668031 3.891256 3.431865 2.886870 2.334785 12 C 2.568171 3.431601 3.894924 2.333531 2.881902 13 H 2.528456 3.127946 3.987714 2.980734 3.748996 14 H 2.571583 4.132323 4.813848 2.278760 3.216939 15 H 4.327790 3.978853 3.128651 3.752218 2.986073 16 H 4.358929 4.812134 4.129561 3.227337 2.281479 11 12 13 14 15 11 C 0.000000 12 C 1.381710 0.000000 13 H 2.146897 1.083134 0.000000 14 H 2.148785 1.082774 1.819238 0.000000 15 H 1.083256 2.146494 2.486043 3.083648 0.000000 16 H 1.082707 2.149380 3.083992 2.494177 1.819067 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 -0.385064 -1.408434 0.512437 2 6 0 -0.374655 1.411496 0.510459 3 6 0 -1.254945 0.709746 -0.286969 4 6 0 -1.260798 -0.701439 -0.285377 5 1 0 -0.275630 -2.479523 0.406091 6 1 0 -0.257390 2.481623 0.402362 7 1 0 -1.835712 1.228556 -1.049134 8 1 0 -1.846920 -1.217226 -1.045511 9 1 0 -0.062801 1.040622 1.481857 10 1 0 -0.067951 -1.037531 1.482093 11 6 0 1.452170 -0.696009 -0.256820 12 6 0 1.457668 0.685683 -0.252374 13 1 0 1.290000 1.241826 -1.166581 14 1 0 1.990155 1.236855 0.512522 15 1 0 1.278936 -1.244178 -1.174940 16 1 0 1.981061 -1.257288 0.503111 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3968839 3.8729537 2.4596630 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 144.0799757319 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:\Laboratories\Year 3\Computational Labs\Transition States and Reactivity\Reaction of Butadiene with Ethylene\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000029 0.000757 0.001729 Ang= -0.22 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) = 0.112866923719 A.U. after 15 cycles NFock= 14 Conv=0.17D-08 -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=2.21D-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=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.49D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.93D-07 Max=3.51D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=8.03D-08 Max=9.91D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=1.87D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.66D-09 Max=2.23D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.45 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. Calling FoFJK, ICntrl= 100127 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 0.000076084 -0.000001209 -0.000008275 2 6 -0.000118989 -0.000120341 -0.000154228 3 6 0.000020758 0.000139728 -0.000249816 4 6 0.000011112 0.000079481 -0.000156721 5 1 0.000002301 0.000002601 0.000005255 6 1 -0.000012061 0.000003764 0.000022281 7 1 -0.000003720 -0.000003760 -0.000058468 8 1 0.000000001 -0.000010359 -0.000032052 9 1 0.000021556 -0.000016976 0.000000542 10 1 0.000008781 -0.000006886 0.000006917 11 6 -0.000083721 -0.000015233 0.000016891 12 6 0.000085627 -0.000083176 0.000039405 13 1 -0.000029260 0.000033959 0.000395592 14 1 -0.000036276 0.000018500 0.000000723 15 1 0.000067646 -0.000025185 0.000197552 16 1 -0.000009836 0.000005092 -0.000025599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395592 RMS 0.000092010 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000243761 RMS 0.000043646 Search for a saddle point. Step number 9 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12737 0.00270 0.00677 0.00690 0.00819 Eigenvalues --- 0.01098 0.01355 0.01382 0.01668 0.01851 Eigenvalues --- 0.01965 0.02184 0.02446 0.02613 0.02727 Eigenvalues --- 0.03068 0.04202 0.04281 0.04668 0.06165 Eigenvalues --- 0.06630 0.07770 0.07920 0.08330 0.08817 Eigenvalues --- 0.10026 0.11031 0.11885 0.21623 0.22493 Eigenvalues --- 0.23146 0.23971 0.26157 0.26442 0.26631 Eigenvalues --- 0.27303 0.27510 0.27856 0.36400 0.54459 Eigenvalues --- 0.56607 0.64078 Eigenvectors required to have negative eigenvalues: R7 D36 R14 D47 D41 1 0.23676 0.23334 0.22859 -0.21569 0.21558 D39 D6 R12 D35 A28 1 -0.21408 -0.21329 0.20705 -0.20425 0.17855 RFO step: Lambda0=1.939041112D-07 Lambda=-1.35876538D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00400408 RMS(Int)= 0.00001121 Iteration 2 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60704 0.00005 0.00000 0.00033 0.00033 2.60737 R2 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 R3 2.05134 0.00002 0.00000 0.00006 0.00006 2.05141 R4 2.60704 0.00013 0.00000 0.00034 0.00033 2.60737 R5 2.04458 0.00002 0.00000 -0.00004 -0.00004 2.04454 R6 2.05139 0.00002 0.00000 0.00002 0.00002 2.05141 R7 4.47683 0.00016 0.00000 0.01547 0.01547 4.49229 R8 2.66678 0.00009 0.00000 -0.00017 -0.00017 2.66661 R9 2.05915 0.00001 0.00000 0.00003 0.00003 2.05918 R10 5.18680 0.00024 0.00000 0.02018 0.02018 5.20698 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 5.18768 0.00020 0.00000 0.01929 0.01929 5.20697 R13 4.30623 0.00003 0.00000 -0.00634 -0.00634 4.29989 R14 4.31137 0.00001 0.00000 -0.01141 -0.01140 4.29997 R15 2.61105 -0.00002 0.00000 0.00008 0.00009 2.61114 R16 2.04706 0.00005 0.00000 0.00014 0.00014 2.04719 R17 2.04602 -0.00001 0.00000 0.00017 0.00017 2.04619 R18 2.04683 0.00004 0.00000 0.00036 0.00037 2.04719 R19 2.04615 0.00000 0.00000 0.00005 0.00005 2.04619 A1 2.11147 0.00000 0.00000 -0.00033 -0.00033 2.11114 A2 2.12576 -0.00001 0.00000 -0.00054 -0.00054 2.12522 A3 1.97852 0.00000 0.00000 0.00010 0.00010 1.97862 A4 2.11124 0.00001 0.00000 -0.00012 -0.00012 2.11113 A5 2.12558 0.00000 0.00000 -0.00038 -0.00037 2.12521 A6 1.97815 0.00000 0.00000 0.00046 0.00046 1.97861 A7 1.49468 0.00002 0.00000 0.00050 0.00050 1.49518 A8 1.99011 -0.00005 0.00000 -0.00354 -0.00355 1.98656 A9 2.10675 0.00001 0.00000 0.00010 0.00010 2.10684 A10 2.09693 0.00000 0.00000 -0.00008 -0.00008 2.09686 A11 2.06542 -0.00001 0.00000 0.00003 0.00004 2.06546 A12 1.77017 -0.00003 0.00000 -0.00297 -0.00297 1.76720 A13 1.74948 0.00004 0.00000 0.00399 0.00399 1.75347 A14 2.10654 0.00002 0.00000 0.00030 0.00029 2.10683 A15 2.09703 -0.00001 0.00000 -0.00017 -0.00017 2.09686 A16 1.04582 -0.00002 0.00000 -0.00510 -0.00510 1.04072 A17 2.06551 -0.00001 0.00000 -0.00006 -0.00006 2.06545 A18 1.76553 -0.00001 0.00000 0.00160 0.00159 1.76712 A19 1.74975 0.00003 0.00000 0.00372 0.00372 1.75348 A20 1.41896 0.00003 0.00000 0.00099 0.00099 1.41995 A21 1.41634 0.00004 0.00000 0.00358 0.00358 1.41991 A22 2.10528 0.00000 0.00000 0.00047 0.00046 2.10574 A23 2.11086 0.00000 0.00000 -0.00072 -0.00072 2.11015 A24 1.99398 0.00000 0.00000 -0.00073 -0.00073 1.99325 A25 2.10612 -0.00002 0.00000 -0.00037 -0.00038 2.10574 A26 2.10977 0.00004 0.00000 0.00034 0.00034 2.11012 A27 1.99435 -0.00001 0.00000 -0.00110 -0.00109 1.99326 A28 1.10185 0.00000 0.00000 -0.00545 -0.00545 1.09640 A29 1.34232 0.00000 0.00000 -0.00556 -0.00557 1.33675 A30 1.38331 0.00002 0.00000 0.00218 0.00218 1.38549 A31 1.34207 0.00000 0.00000 -0.00529 -0.00529 1.33677 A32 1.38221 0.00003 0.00000 0.00328 0.00327 1.38548 D1 -2.97242 0.00002 0.00000 0.00083 0.00083 -2.97159 D2 -0.01343 0.00002 0.00000 0.00124 0.00124 -0.01219 D3 -1.48552 -0.00002 0.00000 -0.00053 -0.00053 -1.48605 D4 0.58114 0.00001 0.00000 0.00306 0.00306 0.58420 D5 -2.74305 0.00001 0.00000 0.00346 0.00346 -2.73959 D6 2.06804 -0.00003 0.00000 0.00170 0.00170 2.06974 D7 -2.13965 0.00001 0.00000 -0.00246 -0.00246 -2.14211 D8 1.38521 0.00001 0.00000 -0.00031 -0.00031 1.38491 D9 2.97374 -0.00003 0.00000 -0.00212 -0.00213 2.97162 D10 0.01470 -0.00002 0.00000 -0.00248 -0.00248 0.01221 D11 -0.58213 -0.00001 0.00000 -0.00210 -0.00211 -0.58424 D12 2.74201 0.00000 0.00000 -0.00247 -0.00247 2.73954 D13 2.13944 -0.00001 0.00000 0.00268 0.00268 2.14212 D14 -1.38754 0.00000 0.00000 0.00259 0.00259 -1.38496 D15 0.28508 0.00000 0.00000 0.00171 0.00171 0.28680 D16 2.22467 0.00000 0.00000 -0.00045 -0.00045 2.22422 D17 0.24124 0.00000 0.00000 -0.00079 -0.00079 0.24045 D18 -0.00148 0.00001 0.00000 0.00146 0.00146 -0.00002 D19 -2.96371 0.00001 0.00000 0.00107 0.00107 -2.96263 D20 -1.07504 0.00004 0.00000 0.00653 0.00653 -1.06851 D21 2.96080 0.00000 0.00000 0.00180 0.00180 2.96259 D22 -0.00143 0.00000 0.00000 0.00141 0.00141 -0.00002 D23 1.88724 0.00003 0.00000 0.00687 0.00687 1.89411 D24 1.06955 -0.00003 0.00000 -0.00112 -0.00113 1.06842 D25 -1.89268 -0.00003 0.00000 -0.00151 -0.00151 -1.89419 D26 -0.00401 0.00000 0.00000 0.00395 0.00394 -0.00007 D27 -1.05740 -0.00002 0.00000 -0.00477 -0.00477 -1.06216 D28 3.09802 -0.00002 0.00000 -0.00520 -0.00520 3.09282 D29 -1.01320 -0.00003 0.00000 -0.00396 -0.00396 -1.01716 D30 1.06632 0.00000 0.00000 -0.00400 -0.00401 1.06230 D31 -3.09047 0.00000 0.00000 -0.00225 -0.00225 -3.09271 D32 -0.86803 -0.00003 0.00000 -0.00303 -0.00304 -0.87107 D33 0.87602 0.00000 0.00000 -0.00479 -0.00480 0.87122 D34 -0.00116 0.00001 0.00000 0.00111 0.00111 -0.00006 D35 -2.71884 0.00001 0.00000 0.00448 0.00448 -2.71436 D36 2.71609 0.00001 0.00000 -0.00180 -0.00179 2.71429 D37 -0.00159 0.00001 0.00000 0.00158 0.00158 -0.00001 D38 -1.47572 -0.00003 0.00000 -0.00307 -0.00307 -1.47879 D39 2.06356 -0.00003 0.00000 -0.00033 -0.00033 2.06323 D40 1.57349 0.00003 0.00000 0.00172 0.00172 1.57521 D41 -1.96719 0.00003 0.00000 -0.00073 -0.00074 -1.96793 D42 1.97485 0.00001 0.00000 0.00327 0.00328 1.97813 D43 1.47399 0.00001 0.00000 0.00481 0.00480 1.47879 D44 -1.56438 0.00003 0.00000 0.00043 0.00044 -1.56394 D45 -2.06524 0.00002 0.00000 0.00196 0.00196 -2.06328 D46 -1.57950 -0.00001 0.00000 0.00416 0.00416 -1.57533 D47 1.96065 0.00000 0.00000 0.00719 0.00720 1.96785 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.016028 0.001800 NO RMS Displacement 0.004004 0.001200 NO Predicted change in Energy=-6.709429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631770 -0.834146 -0.059216 2 6 0 -1.188494 -0.870017 -0.056350 3 6 0 -0.498420 0.251079 -0.469491 4 6 0 0.912574 0.269023 -0.470937 5 1 0 2.701693 -0.776731 0.090852 6 1 0 -2.259226 -0.839814 0.095887 7 1 0 -1.027858 1.188639 -0.636987 8 1 0 1.417652 1.219738 -0.639510 9 1 0 -0.805902 -1.871567 -0.226512 10 1 0 1.274403 -1.845108 -0.228565 11 6 0 0.916654 -1.016462 1.922593 12 6 0 -0.464988 -1.034116 1.923947 13 1 0 -1.028303 -0.152238 2.204248 14 1 0 -1.009124 -1.963297 2.037941 15 1 0 1.457794 -0.120452 2.201763 16 1 0 1.484602 -1.931411 2.035505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820494 0.000000 3 C 2.425644 1.379762 0.000000 4 C 1.379761 2.425651 1.411108 0.000000 5 H 1.081921 3.894089 3.407507 2.147128 0.000000 6 H 3.894091 1.081922 2.147123 3.407510 4.961323 7 H 3.391032 2.144996 1.089669 2.153727 4.278081 8 H 2.145001 3.391039 2.153727 1.089669 2.483562 9 H 2.654520 1.085557 2.158520 2.755908 3.688172 10 H 1.085557 2.654492 2.755893 2.158522 1.811246 11 C 2.114757 2.892976 3.054695 2.716888 2.568874 12 C 2.892977 2.114702 2.716871 3.054721 3.668018 13 H 3.558688 2.377219 2.755417 3.331829 4.332356 14 H 3.556314 2.369280 3.384005 3.869192 4.355371 15 H 2.377321 3.558618 3.331727 2.755410 2.536520 16 H 2.369283 3.556383 3.869191 3.383989 2.568321 6 7 8 9 10 6 H 0.000000 7 H 2.483545 0.000000 8 H 4.278083 2.445708 0.000000 9 H 1.811244 3.095580 3.830265 0.000000 10 H 3.688146 3.830253 3.095590 2.080475 0.000000 11 C 3.668007 3.898083 3.437436 2.883931 2.332836 12 C 2.568822 3.437418 3.898141 2.332813 2.883834 13 H 2.536360 3.141747 3.993993 2.985657 3.753245 14 H 2.568374 4.134041 4.815568 2.275403 3.219552 15 H 4.332255 3.993831 3.141744 3.753298 2.985727 16 H 4.355451 4.815535 4.133997 3.219738 2.275444 11 12 13 14 15 11 C 0.000000 12 C 1.381756 0.000000 13 H 2.146875 1.083329 0.000000 14 H 2.149051 1.082799 1.818779 0.000000 15 H 1.083328 2.146871 2.486301 3.083601 0.000000 16 H 1.082795 2.149066 3.083605 2.493931 1.818772 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 -0.379774 -1.410212 0.509755 2 6 0 -0.379508 1.410282 0.509720 3 6 0 -1.260132 0.705659 -0.285107 4 6 0 -1.260276 -0.705449 -0.285083 5 1 0 -0.266183 -2.480638 0.400952 6 1 0 -0.265728 2.480685 0.400882 7 1 0 -1.846222 1.223006 -1.044206 8 1 0 -1.846483 -1.222703 -1.044154 9 1 0 -0.064053 1.040268 1.480294 10 1 0 -0.064195 -1.040207 1.480291 11 6 0 1.456396 -0.691004 -0.254062 12 6 0 1.456519 0.690752 -0.253983 13 1 0 1.292883 1.243094 -1.171448 14 1 0 1.984121 1.246735 0.510852 15 1 0 1.292609 -1.243207 -1.171584 16 1 0 1.983894 -1.247196 0.510688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991469 3.8662454 2.4556942 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 144.0473391353 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:\Laboratories\Year 3\Computational Labs\Transition States and Reactivity\Reaction of Butadiene with Ethylene\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000042 0.000021 -0.001777 Ang= 0.20 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) = 0.112860180397 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -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=3.92D+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=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.69D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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. Calling FoFJK, ICntrl= 100127 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 0.000002796 0.000000072 0.000000228 2 6 -0.000003266 -0.000002180 -0.000002066 3 6 -0.000000291 0.000003134 -0.000003494 4 6 0.000000358 0.000001086 -0.000001277 5 1 0.000000149 0.000000149 -0.000000432 6 1 -0.000000430 -0.000000096 0.000000001 7 1 0.000000202 0.000000224 -0.000000390 8 1 0.000000136 -0.000000328 -0.000000221 9 1 0.000000500 -0.000000676 -0.000000028 10 1 0.000000274 -0.000000394 -0.000000418 11 6 -0.000002275 -0.000000019 -0.000000474 12 6 0.000002122 -0.000002216 0.000003557 13 1 -0.000000326 0.000000265 0.000003265 14 1 -0.000000389 0.000001106 0.000000037 15 1 0.000000946 0.000000059 0.000001653 16 1 -0.000000506 -0.000000187 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003557 RMS 0.000001430 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003256 RMS 0.000000769 Search for a saddle point. Step number 10 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12780 0.00268 0.00671 0.00689 0.00819 Eigenvalues --- 0.01093 0.01354 0.01381 0.01666 0.01844 Eigenvalues --- 0.01962 0.02185 0.02448 0.02614 0.02725 Eigenvalues --- 0.03067 0.04195 0.04274 0.04665 0.06165 Eigenvalues --- 0.06630 0.07769 0.07923 0.08330 0.08818 Eigenvalues --- 0.10017 0.11017 0.11878 0.21600 0.22484 Eigenvalues --- 0.23141 0.23962 0.26155 0.26445 0.26630 Eigenvalues --- 0.27301 0.27510 0.27857 0.36391 0.54440 Eigenvalues --- 0.56562 0.64046 Eigenvectors required to have negative eigenvalues: R7 D36 R14 D47 D41 1 0.23757 0.23322 0.22830 -0.21537 0.21484 D39 D6 R12 D35 A28 1 -0.21451 -0.21357 0.20744 -0.20488 0.17789 RFO step: Lambda0=7.985848094D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R4 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R5 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 4.49229 0.00000 0.00000 0.00017 0.00017 4.49246 R8 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 5.20698 0.00000 0.00000 0.00016 0.00016 5.20714 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 5.20697 0.00000 0.00000 0.00017 0.00017 5.20714 R13 4.29989 0.00000 0.00000 -0.00002 -0.00002 4.29987 R14 4.29997 0.00000 0.00000 -0.00010 -0.00010 4.29987 R15 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R16 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R17 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R18 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A2 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A3 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A4 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A5 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A6 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A7 1.49518 0.00000 0.00000 0.00003 0.00003 1.49520 A8 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98652 A9 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A10 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A11 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A12 1.76720 0.00000 0.00000 -0.00005 -0.00005 1.76716 A13 1.75347 0.00000 0.00000 0.00004 0.00004 1.75351 A14 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A15 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A16 1.04072 0.00000 0.00000 -0.00007 -0.00007 1.04066 A17 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A18 1.76712 0.00000 0.00000 0.00004 0.00004 1.76716 A19 1.75348 0.00000 0.00000 0.00003 0.00003 1.75351 A20 1.41995 0.00000 0.00000 0.00000 0.00000 1.41994 A21 1.41991 0.00000 0.00000 0.00003 0.00003 1.41994 A22 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A23 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A24 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99325 A25 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A26 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A27 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A28 1.09640 0.00000 0.00000 -0.00005 -0.00005 1.09635 A29 1.33675 0.00000 0.00000 -0.00004 -0.00004 1.33672 A30 1.38549 0.00000 0.00000 0.00001 0.00001 1.38550 A31 1.33677 0.00000 0.00000 -0.00006 -0.00006 1.33672 A32 1.38548 0.00000 0.00000 0.00003 0.00003 1.38550 D1 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D2 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D3 -1.48605 0.00000 0.00000 0.00000 0.00000 -1.48605 D4 0.58420 0.00000 0.00000 0.00005 0.00005 0.58425 D5 -2.73959 0.00000 0.00000 0.00006 0.00006 -2.73953 D6 2.06974 0.00000 0.00000 0.00005 0.00005 2.06979 D7 -2.14211 0.00000 0.00000 -0.00003 -0.00003 -2.14214 D8 1.38491 0.00000 0.00000 0.00003 0.00003 1.38493 D9 2.97162 0.00000 0.00000 -0.00002 -0.00002 2.97159 D10 0.01221 0.00000 0.00000 -0.00002 -0.00002 0.01219 D11 -0.58424 0.00000 0.00000 -0.00001 -0.00001 -0.58425 D12 2.73954 0.00000 0.00000 -0.00001 -0.00001 2.73953 D13 2.14212 0.00000 0.00000 0.00002 0.00002 2.14214 D14 -1.38496 0.00000 0.00000 0.00002 0.00002 -1.38493 D15 0.28680 0.00000 0.00000 0.00004 0.00004 0.28684 D16 2.22422 0.00000 0.00000 -0.00003 -0.00003 2.22419 D17 0.24045 0.00000 0.00000 -0.00005 -0.00005 0.24041 D18 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D19 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D20 -1.06851 0.00000 0.00000 0.00008 0.00008 -1.06843 D21 2.96259 0.00000 0.00000 0.00002 0.00002 2.96261 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 1.89411 0.00000 0.00000 0.00008 0.00008 1.89419 D24 1.06842 0.00000 0.00000 0.00001 0.00001 1.06843 D25 -1.89419 0.00000 0.00000 0.00000 0.00000 -1.89419 D26 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D27 -1.06216 0.00000 0.00000 -0.00007 -0.00007 -1.06224 D28 3.09282 0.00000 0.00000 -0.00007 -0.00007 3.09276 D29 -1.01716 0.00000 0.00000 -0.00006 -0.00006 -1.01722 D30 1.06230 0.00000 0.00000 -0.00007 -0.00007 1.06224 D31 -3.09271 0.00000 0.00000 -0.00004 -0.00004 -3.09276 D32 -0.87107 0.00000 0.00000 -0.00006 -0.00006 -0.87113 D33 0.87122 0.00000 0.00000 -0.00009 -0.00009 0.87113 D34 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D35 -2.71436 0.00000 0.00000 0.00007 0.00007 -2.71429 D36 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 -1.47879 0.00000 0.00000 -0.00003 -0.00003 -1.47883 D39 2.06323 0.00000 0.00000 0.00002 0.00002 2.06325 D40 1.57521 0.00000 0.00000 0.00006 0.00006 1.57527 D41 -1.96793 0.00000 0.00000 0.00001 0.00001 -1.96792 D42 1.97813 0.00000 0.00000 0.00002 0.00002 1.97815 D43 1.47879 0.00000 0.00000 0.00003 0.00003 1.47883 D44 -1.56394 0.00000 0.00000 0.00001 0.00001 -1.56393 D45 -2.06328 0.00000 0.00000 0.00003 0.00003 -2.06325 D46 -1.57533 0.00000 0.00000 0.00006 0.00006 -1.57527 D47 1.96785 0.00000 0.00000 0.00007 0.00007 1.96792 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-7.165151D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,13) 2.3772 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(3,13) 2.7554 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(4,15) 2.7554 -DE/DX = 0.0 ! ! R13 R(9,14) 2.2754 -DE/DX = 0.0 ! ! R14 R(10,16) 2.2754 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0828 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0833 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0828 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.9592 -DE/DX = 0.0 ! ! A2 A(4,1,10) 121.7659 -DE/DX = 0.0 ! ! A3 A(5,1,10) 113.3664 -DE/DX = 0.0 ! ! A4 A(3,2,6) 120.9586 -DE/DX = 0.0 ! ! A5 A(3,2,9) 121.7656 -DE/DX = 0.0 ! ! A6 A(6,2,9) 113.3661 -DE/DX = 0.0 ! ! A7 A(6,2,13) 85.6674 -DE/DX = 0.0 ! ! A8 A(9,2,13) 113.8213 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.7131 -DE/DX = 0.0 ! ! A10 A(2,3,7) 120.1409 -DE/DX = 0.0 ! ! A11 A(4,3,7) 118.3419 -DE/DX = 0.0 ! ! A12 A(4,3,13) 101.2533 -DE/DX = 0.0 ! ! A13 A(7,3,13) 100.4665 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7126 -DE/DX = 0.0 ! ! A15 A(1,4,8) 120.1415 -DE/DX = 0.0 ! ! A16 A(1,4,15) 59.6289 -DE/DX = 0.0 ! ! A17 A(3,4,8) 118.3418 -DE/DX = 0.0 ! ! A18 A(3,4,15) 101.2485 -DE/DX = 0.0 ! ! A19 A(8,4,15) 100.4668 -DE/DX = 0.0 ! ! A20 A(2,9,14) 81.3569 -DE/DX = 0.0 ! ! A21 A(1,10,16) 81.355 -DE/DX = 0.0 ! ! A22 A(12,11,15) 120.6498 -DE/DX = 0.0 ! ! A23 A(12,11,16) 120.9025 -DE/DX = 0.0 ! ! A24 A(15,11,16) 114.205 -DE/DX = 0.0 ! ! A25 A(11,12,13) 120.6502 -DE/DX = 0.0 ! ! A26 A(11,12,14) 120.9008 -DE/DX = 0.0 ! ! A27 A(13,12,14) 114.2054 -DE/DX = 0.0 ! ! A28 A(2,13,12) 62.8191 -DE/DX = 0.0 ! ! A29 A(3,13,12) 76.5902 -DE/DX = 0.0 ! ! A30 A(9,14,12) 79.3828 -DE/DX = 0.0 ! ! A31 A(4,15,11) 76.5915 -DE/DX = 0.0 ! ! A32 A(10,16,11) 79.3821 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -170.2598 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.6986 -DE/DX = 0.0 ! ! D3 D(5,1,4,15) -85.1444 -DE/DX = 0.0 ! ! D4 D(10,1,4,3) 33.472 -DE/DX = 0.0 ! ! D5 D(10,1,4,8) -156.9668 -DE/DX = 0.0 ! ! D6 D(10,1,4,15) 118.5874 -DE/DX = 0.0 ! ! D7 D(4,1,10,16) -122.7339 -DE/DX = 0.0 ! ! D8 D(5,1,10,16) 79.3493 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 170.2611 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) 0.6996 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -33.4743 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 156.9642 -DE/DX = 0.0 ! ! D13 D(3,2,9,14) 122.7345 -DE/DX = 0.0 ! ! D14 D(6,2,9,14) -79.3521 -DE/DX = 0.0 ! ! D15 D(13,2,9,14) 16.4322 -DE/DX = 0.0 ! ! D16 D(6,2,13,12) 127.4382 -DE/DX = 0.0 ! ! D17 D(9,2,13,12) 13.7768 -DE/DX = 0.0 ! ! D18 D(2,3,4,1) -0.0012 -DE/DX = 0.0 ! ! D19 D(2,3,4,8) -169.7463 -DE/DX = 0.0 ! ! D20 D(2,3,4,15) -61.2209 -DE/DX = 0.0 ! ! D21 D(7,3,4,1) 169.7442 -DE/DX = 0.0 ! ! D22 D(7,3,4,8) -0.001 -DE/DX = 0.0 ! ! D23 D(7,3,4,15) 108.5244 -DE/DX = 0.0 ! ! D24 D(13,3,4,1) 61.216 -DE/DX = 0.0 ! ! D25 D(13,3,4,8) -108.5292 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -0.0037 -DE/DX = 0.0 ! ! D27 D(4,3,13,12) -60.8575 -DE/DX = 0.0 ! ! D28 D(7,3,13,12) 177.2056 -DE/DX = 0.0 ! ! D29 D(1,4,15,11) -58.279 -DE/DX = 0.0 ! ! D30 D(3,4,15,11) 60.8654 -DE/DX = 0.0 ! ! D31 D(8,4,15,11) -177.1993 -DE/DX = 0.0 ! ! D32 D(2,9,14,12) -49.9084 -DE/DX = 0.0 ! ! D33 D(1,10,16,11) 49.9171 -DE/DX = 0.0 ! ! D34 D(15,11,12,13) -0.0033 -DE/DX = 0.0 ! ! D35 D(15,11,12,14) -155.5213 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 155.5175 -DE/DX = 0.0 ! ! D37 D(16,11,12,14) -0.0005 -DE/DX = 0.0 ! ! D38 D(12,11,15,4) -84.7286 -DE/DX = 0.0 ! ! D39 D(16,11,15,4) 118.2142 -DE/DX = 0.0 ! ! D40 D(12,11,16,10) 90.2528 -DE/DX = 0.0 ! ! D41 D(15,11,16,10) -112.7538 -DE/DX = 0.0 ! ! D42 D(11,12,13,2) 113.3386 -DE/DX = 0.0 ! ! D43 D(11,12,13,3) 84.7287 -DE/DX = 0.0 ! ! D44 D(14,12,13,2) -89.6073 -DE/DX = 0.0 ! ! D45 D(14,12,13,3) -118.2172 -DE/DX = 0.0 ! ! D46 D(11,12,14,9) -90.2599 -DE/DX = 0.0 ! ! D47 D(13,12,14,9) 112.7492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631770 -0.834146 -0.059216 2 6 0 -1.188494 -0.870017 -0.056350 3 6 0 -0.498420 0.251079 -0.469491 4 6 0 0.912574 0.269023 -0.470937 5 1 0 2.701693 -0.776731 0.090852 6 1 0 -2.259226 -0.839814 0.095887 7 1 0 -1.027858 1.188639 -0.636987 8 1 0 1.417652 1.219738 -0.639510 9 1 0 -0.805902 -1.871567 -0.226512 10 1 0 1.274403 -1.845108 -0.228565 11 6 0 0.916654 -1.016462 1.922593 12 6 0 -0.464988 -1.034116 1.923947 13 1 0 -1.028303 -0.152238 2.204248 14 1 0 -1.009124 -1.963297 2.037941 15 1 0 1.457794 -0.120452 2.201763 16 1 0 1.484602 -1.931411 2.035505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820494 0.000000 3 C 2.425644 1.379762 0.000000 4 C 1.379761 2.425651 1.411108 0.000000 5 H 1.081921 3.894089 3.407507 2.147128 0.000000 6 H 3.894091 1.081922 2.147123 3.407510 4.961323 7 H 3.391032 2.144996 1.089669 2.153727 4.278081 8 H 2.145001 3.391039 2.153727 1.089669 2.483562 9 H 2.654520 1.085557 2.158520 2.755908 3.688172 10 H 1.085557 2.654492 2.755893 2.158522 1.811246 11 C 2.114757 2.892976 3.054695 2.716888 2.568874 12 C 2.892977 2.114702 2.716871 3.054721 3.668018 13 H 3.558688 2.377219 2.755417 3.331829 4.332356 14 H 3.556314 2.369280 3.384005 3.869192 4.355371 15 H 2.377321 3.558618 3.331727 2.755410 2.536520 16 H 2.369283 3.556383 3.869191 3.383989 2.568321 6 7 8 9 10 6 H 0.000000 7 H 2.483545 0.000000 8 H 4.278083 2.445708 0.000000 9 H 1.811244 3.095580 3.830265 0.000000 10 H 3.688146 3.830253 3.095590 2.080475 0.000000 11 C 3.668007 3.898083 3.437436 2.883931 2.332836 12 C 2.568822 3.437418 3.898141 2.332813 2.883834 13 H 2.536360 3.141747 3.993993 2.985657 3.753245 14 H 2.568374 4.134041 4.815568 2.275403 3.219552 15 H 4.332255 3.993831 3.141744 3.753298 2.985727 16 H 4.355451 4.815535 4.133997 3.219738 2.275444 11 12 13 14 15 11 C 0.000000 12 C 1.381756 0.000000 13 H 2.146875 1.083329 0.000000 14 H 2.149051 1.082799 1.818779 0.000000 15 H 1.083328 2.146871 2.486301 3.083601 0.000000 16 H 1.082795 2.149066 3.083605 2.493931 1.818772 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 -0.379774 -1.410212 0.509755 2 6 0 -0.379508 1.410282 0.509720 3 6 0 -1.260132 0.705659 -0.285107 4 6 0 -1.260276 -0.705449 -0.285083 5 1 0 -0.266183 -2.480638 0.400952 6 1 0 -0.265728 2.480685 0.400882 7 1 0 -1.846222 1.223006 -1.044206 8 1 0 -1.846483 -1.222703 -1.044154 9 1 0 -0.064053 1.040268 1.480294 10 1 0 -0.064195 -1.040207 1.480291 11 6 0 1.456396 -0.691004 -0.254062 12 6 0 1.456519 0.690752 -0.253983 13 1 0 1.292883 1.243094 -1.171448 14 1 0 1.984121 1.246735 0.510852 15 1 0 1.292609 -1.243207 -1.171584 16 1 0 1.983894 -1.247196 0.510688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991469 3.8662454 2.4556942 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268443 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268438 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153909 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153901 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865340 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 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 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280331 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280329 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 0.856142 0.000000 0.000000 0.000000 14 H 0.000000 0.862552 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268443 2 C -0.268438 3 C -0.153909 4 C -0.153901 5 H 0.134660 6 H 0.134659 7 H 0.137503 8 H 0.137503 9 H 0.149206 10 H 0.149206 11 C -0.280331 12 C -0.280329 13 H 0.143858 14 H 0.137448 15 H 0.143857 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015423 2 C 0.015427 3 C -0.016406 4 C -0.016398 11 C 0.000975 12 C 0.000978 APT charges: 1 1 C -0.219742 2 C -0.219731 3 C -0.194384 4 C -0.194364 5 H 0.154927 6 H 0.154929 7 H 0.154274 8 H 0.154273 9 H 0.122229 10 H 0.122229 11 C -0.303757 12 C -0.303763 13 H 0.135705 14 H 0.150698 15 H 0.135701 16 H 0.150702 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057413 2 C 0.057427 3 C -0.040109 4 C -0.040091 11 C -0.017355 12 C -0.017360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440473391353D+02 E-N=-2.461446273617D+02 KE=-2.102708072116D+01 Exact polarizability: 62.760 0.000 67.155 6.715 -0.001 33.560 Approx polarizability: 52.476 0.000 60.149 7.644 -0.001 24.972 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -948.6732 -2.7727 -1.2782 -0.1853 -0.0063 2.2935 Low frequencies --- 3.8545 145.0607 200.5345 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5136284 4.9019963 3.6312678 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 -- -948.6732 145.0607 200.5345 Red. masses -- 6.8317 2.0454 4.7269 Frc consts -- 3.6225 0.0254 0.1120 IR Inten -- 15.7344 0.5777 2.1964 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 -0.10 2 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 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 -0.07 -0.06 -0.04 -0.14 0.26 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 0.07 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 -0.02 -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 -0.20 -0.21 -0.29 -0.17 -0.30 -0.09 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 0.17 -0.30 0.09 16 1 0.19 0.05 -0.08 0.02 0.28 0.37 0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.3207 355.0739 406.8653 Red. masses -- 2.6566 2.7484 2.0295 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4120 0.6346 1.2558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 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 0.11 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 -0.12 -0.22 0.14 0.02 -0.47 -0.07 0.29 0.02 -0.13 10 1 -0.12 0.22 0.14 0.02 0.47 -0.07 -0.29 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 -0.20 0.00 -0.06 0.09 0.01 0.01 0.18 0.06 -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 -0.03 -0.01 -0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 7 8 9 A A A Frequencies -- 467.4541 592.4194 662.0173 Red. masses -- 3.6319 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5584 3.2334 5.9959 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 0.12 -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 -0.05 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 -0.07 -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 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 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 -0.08 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9414 796.7840 863.1629 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7703 0.0022 9.0553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 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 0.32 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 0.00 7 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 8 1 0.28 0.02 -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 -0.01 -0.02 -0.02 -0.03 0.02 0.03 0.04 -0.42 -0.26 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 0.04 -0.01 -0.04 0.06 -0.02 -0.04 -0.22 -0.42 -0.16 13 14 15 A A A Frequencies -- 897.9766 924.2067 927.0415 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9048 26.7737 0.8796 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -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 -0.03 -0.03 0.01 0.00 0.02 7 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 8 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -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 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 14 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 15 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 16 17 18 A A A Frequencies -- 954.6967 973.5355 1035.6165 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4565 2.0763 0.7641 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 -0.19 0.08 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 0.03 -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 0.02 -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 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 14 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 15 1 0.21 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 16 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 19 20 21 A A A Frequencies -- 1047.8440 1092.2961 1092.6755 Red. masses -- 1.4825 1.2134 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1491 111.4326 2.0324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 0.06 0.02 -0.05 0.06 0.03 -0.04 2 6 0.01 0.10 -0.04 0.06 -0.02 -0.05 -0.06 0.03 0.04 3 6 0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 -0.02 0.00 4 6 -0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 -0.02 0.00 5 1 -0.39 0.05 -0.28 -0.26 -0.04 0.15 -0.32 -0.03 0.09 6 1 0.39 0.05 0.28 -0.25 0.04 0.15 0.33 -0.03 -0.10 7 1 0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 -0.08 -0.04 8 1 -0.04 -0.20 0.06 0.00 0.06 0.00 0.00 -0.08 0.04 9 1 -0.15 -0.31 -0.10 -0.32 0.05 0.11 0.33 -0.14 -0.15 10 1 0.15 -0.31 0.10 -0.34 -0.05 0.11 -0.32 -0.13 0.15 11 6 -0.03 0.00 0.01 0.05 0.01 -0.02 0.09 0.01 -0.02 12 6 0.03 0.00 -0.01 0.04 -0.01 -0.02 -0.09 0.01 0.02 13 1 -0.20 0.04 0.05 -0.36 0.08 0.11 0.35 -0.01 -0.07 14 1 -0.13 0.02 0.08 -0.30 0.07 0.16 0.27 -0.09 -0.14 15 1 0.20 0.04 -0.05 -0.37 -0.08 0.11 -0.34 -0.01 0.07 16 1 0.13 0.02 -0.08 -0.31 -0.08 0.16 -0.26 -0.09 0.13 22 23 24 A A A Frequencies -- 1132.4207 1176.4493 1247.8528 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3246 3.2349 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 -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 0.20 -0.60 0.13 -0.26 0.55 -0.21 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 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 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 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0832 1306.1359 1324.1644 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1910 0.3237 23.8839 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 0.01 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 -0.18 0.30 -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 0.01 0.07 0.00 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2362 1388.7163 1443.9875 Red. masses -- 1.1035 2.1699 3.9009 Frc consts -- 1.1470 2.4656 4.7922 IR Inten -- 9.6732 15.5361 1.3761 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 -0.06 0.05 0.21 0.04 4 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 5 1 0.26 0.00 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 -0.06 -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 -0.44 -0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 10 1 0.15 -0.44 0.09 -0.01 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 0.26 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 0.02 0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 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 -0.06 0.12 16 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9138 1609.7485 2704.6763 Red. masses -- 8.9514 7.0486 1.0872 Frc consts -- 13.6015 10.7613 4.6858 IR Inten -- 1.6011 0.1671 0.7429 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 2 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 3 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 4 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.05 -0.09 0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 6 1 0.05 0.09 0.04 0.02 -0.16 0.09 0.01 0.08 0.00 7 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 1 0.01 0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 9 1 0.11 -0.14 0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 10 1 0.11 0.14 0.01 0.09 0.16 0.09 0.05 0.05 0.14 11 6 0.01 0.39 -0.01 0.01 0.01 -0.01 0.02 0.00 0.05 12 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 13 1 0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 1 -0.11 0.00 -0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 15 1 0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 -0.11 0.00 -0.18 -0.05 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7085 2711.7466 2735.8020 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4441 10.0145 86.9614 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 0.05 -0.36 -0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 6 1 0.05 0.36 -0.01 -0.05 -0.37 0.01 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 0.14 0.02 0.02 0.02 9 1 -0.18 0.16 -0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 10 1 -0.18 -0.16 -0.53 -0.17 -0.16 -0.49 -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 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 13 1 0.00 -0.02 0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 14 1 0.03 0.03 0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 15 1 0.00 0.02 0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 0.03 -0.03 0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0787 2758.4357 2762.5938 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8889 90.7822 28.1642 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 -0.28 -0.03 -0.06 0.50 0.05 6 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 7 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 8 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 9 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 10 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 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 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 15 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7510 2771.6721 2774.1366 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0704 24.7701 140.9112 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 0.10 0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 6 1 -0.01 -0.10 0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 7 1 -0.34 0.29 -0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 8 1 -0.34 -0.29 -0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 9 1 -0.07 0.07 -0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 10 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 11 6 0.00 0.01 0.01 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 -0.03 0.10 -0.16 0.04 -0.12 0.20 -0.07 0.22 -0.37 14 1 0.07 0.07 0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 15 1 -0.03 -0.10 -0.17 0.04 0.12 0.20 0.07 0.22 0.37 16 1 0.07 -0.07 0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 ------------------- - 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 -- 410.24799 466.79427 734.92098 X 0.99964 0.00004 0.02685 Y -0.00004 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86625 2.45569 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.8 (Joules/Mol) 81.09365 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.71 288.52 391.81 510.87 585.39 (Kelvin) 672.56 852.36 952.49 1025.76 1146.39 1241.90 1291.99 1329.73 1333.80 1373.59 1400.70 1490.02 1507.61 1571.57 1572.11 1629.30 1692.65 1795.38 1867.65 1879.24 1905.17 1911.03 1998.05 2077.57 2310.55 2316.07 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129036D-45 -45.889291 -105.663997 Total V=0 0.357023D+14 13.552696 31.206236 Vib (Bot) 0.328745D-58 -58.483141 -134.662408 Vib (Bot) 1 0.139978D+01 0.146061 0.336318 Vib (Bot) 2 0.994116D+00 -0.002563 -0.005901 Vib (Bot) 3 0.708841D+00 -0.149451 -0.344124 Vib (Bot) 4 0.517890D+00 -0.285763 -0.657993 Vib (Bot) 5 0.435860D+00 -0.360653 -0.830435 Vib (Bot) 6 0.361609D+00 -0.441761 -1.017192 Vib (Bot) 7 0.254014D+00 -0.595143 -1.370366 Vib (V=0) 0.909591D+01 0.958846 2.207825 Vib (V=0) 1 0.198640D+01 0.298067 0.686325 Vib (V=0) 2 0.161277D+01 0.207574 0.477956 Vib (V=0) 3 0.136744D+01 0.135909 0.312942 Vib (V=0) 4 0.121987D+01 0.086313 0.198742 Vib (V=0) 5 0.116331D+01 0.065694 0.151265 Vib (V=0) 6 0.111706D+01 0.048076 0.110699 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134293D+06 5.128053 11.807778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002796 0.000000072 0.000000228 2 6 -0.000003266 -0.000002180 -0.000002066 3 6 -0.000000291 0.000003134 -0.000003494 4 6 0.000000358 0.000001086 -0.000001277 5 1 0.000000149 0.000000149 -0.000000432 6 1 -0.000000430 -0.000000096 0.000000001 7 1 0.000000202 0.000000224 -0.000000390 8 1 0.000000136 -0.000000328 -0.000000221 9 1 0.000000500 -0.000000676 -0.000000028 10 1 0.000000274 -0.000000394 -0.000000418 11 6 -0.000002275 -0.000000019 -0.000000474 12 6 0.000002122 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,0.00000327,0.00000218,0.00000207,0.00000029,-0.00000313,0.00000349,-0 .00000036,-0.00000109,0.00000128,-0.00000015,-0.00000015,0.00000043,0. 00000043,0.00000010,0.,-0.00000020,-0.00000022,0.00000039,-0.00000014, 0.00000033,0.00000022,-0.00000050,0.00000068,0.00000003,-0.00000027,0. 00000039,0.00000042,0.00000228,0.00000002,0.00000047,-0.00000212,0.000 00222,-0.00000356,0.00000033,-0.00000027,-0.00000327,0.00000039,-0.000 00111,-0.00000004,-0.00000095,-0.00000006,-0.00000165,0.00000051,0.000 00019,-0.00000006|||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 7 minutes 24.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:04:24 2018. 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:\Laboratories\Year 3\Computational Labs\Transition States and Reactivity\Reaction of Butadiene with Ethylene\TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.6317701167,-0.8341462548,-0.059215807 C,0,-1.1884942783,-0.8700165477,-0.0563496471 C,0,-0.4984198123,0.2510786067,-0.469490868 C,0,0.9125737045,0.269023152,-0.4709373942 H,0,2.7016934405,-0.7767311509,0.090851771 H,0,-2.2592263041,-0.8398144805,0.0958867516 H,0,-1.0278575492,1.1886391693,-0.6369871434 H,0,1.4176518316,1.2197380263,-0.6395103577 H,0,-0.8059024786,-1.871567099,-0.2265115951 H,0,1.2744033463,-1.8451081256,-0.2285649977 C,0,0.9166541478,-1.0164616613,1.9225934636 C,0,-0.4649884746,-1.0341163096,1.9239466334 H,0,-1.0283032646,-0.1522382461,2.2042482742 H,0,-1.0091237783,-1.9632965612,2.0379413004 H,0,1.4577937146,-0.1204524066,2.201763379 H,0,1.4846021379,-1.9314105609,2.0355050467 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3798 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(2,13) 2.3772 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.7554 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(4,15) 2.7554 calculate D2E/DX2 analytically ! ! R13 R(9,14) 2.2754 calculate D2E/DX2 analytically ! ! R14 R(10,16) 2.2754 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0828 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 120.9592 calculate D2E/DX2 analytically ! ! A2 A(4,1,10) 121.7659 calculate D2E/DX2 analytically ! ! A3 A(5,1,10) 113.3664 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 120.9586 calculate D2E/DX2 analytically ! ! A5 A(3,2,9) 121.7656 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 113.3661 calculate D2E/DX2 analytically ! ! A7 A(6,2,13) 85.6674 calculate D2E/DX2 analytically ! ! A8 A(9,2,13) 113.8213 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 120.7131 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 120.1409 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 118.3419 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 101.2533 calculate D2E/DX2 analytically ! ! A13 A(7,3,13) 100.4665 calculate D2E/DX2 analytically ! ! A14 A(1,4,3) 120.7126 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 120.1415 calculate D2E/DX2 analytically ! ! A16 A(1,4,15) 59.6289 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 118.3418 calculate D2E/DX2 analytically ! ! A18 A(3,4,15) 101.2485 calculate D2E/DX2 analytically ! ! A19 A(8,4,15) 100.4668 calculate D2E/DX2 analytically ! ! A20 A(2,9,14) 81.3569 calculate D2E/DX2 analytically ! ! A21 A(1,10,16) 81.355 calculate D2E/DX2 analytically ! ! A22 A(12,11,15) 120.6498 calculate D2E/DX2 analytically ! ! A23 A(12,11,16) 120.9025 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 114.205 calculate D2E/DX2 analytically ! ! A25 A(11,12,13) 120.6502 calculate D2E/DX2 analytically ! ! A26 A(11,12,14) 120.9008 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 114.2054 calculate D2E/DX2 analytically ! ! A28 A(2,13,12) 62.8191 calculate D2E/DX2 analytically ! ! A29 A(3,13,12) 76.5902 calculate D2E/DX2 analytically ! ! A30 A(9,14,12) 79.3828 calculate D2E/DX2 analytically ! ! A31 A(4,15,11) 76.5915 calculate D2E/DX2 analytically ! ! A32 A(10,16,11) 79.3821 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -170.2598 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -0.6986 calculate D2E/DX2 analytically ! ! D3 D(5,1,4,15) -85.1444 calculate D2E/DX2 analytically ! ! D4 D(10,1,4,3) 33.472 calculate D2E/DX2 analytically ! ! D5 D(10,1,4,8) -156.9668 calculate D2E/DX2 analytically ! ! D6 D(10,1,4,15) 118.5874 calculate D2E/DX2 analytically ! ! D7 D(4,1,10,16) -122.7339 calculate D2E/DX2 analytically ! ! D8 D(5,1,10,16) 79.3493 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 170.2611 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,7) 0.6996 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -33.4743 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,7) 156.9642 calculate D2E/DX2 analytically ! ! D13 D(3,2,9,14) 122.7345 calculate D2E/DX2 analytically ! ! D14 D(6,2,9,14) -79.3521 calculate D2E/DX2 analytically ! ! D15 D(13,2,9,14) 16.4322 calculate D2E/DX2 analytically ! ! D16 D(6,2,13,12) 127.4382 calculate D2E/DX2 analytically ! ! D17 D(9,2,13,12) 13.7768 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,1) -0.0012 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,8) -169.7463 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,15) -61.2209 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,1) 169.7442 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,8) -0.001 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,15) 108.5244 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,1) 61.216 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,8) -108.5292 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -0.0037 calculate D2E/DX2 analytically ! ! D27 D(4,3,13,12) -60.8575 calculate D2E/DX2 analytically ! ! D28 D(7,3,13,12) 177.2056 calculate D2E/DX2 analytically ! ! D29 D(1,4,15,11) -58.279 calculate D2E/DX2 analytically ! ! D30 D(3,4,15,11) 60.8654 calculate D2E/DX2 analytically ! ! D31 D(8,4,15,11) -177.1993 calculate D2E/DX2 analytically ! ! D32 D(2,9,14,12) -49.9084 calculate D2E/DX2 analytically ! ! D33 D(1,10,16,11) 49.9171 calculate D2E/DX2 analytically ! ! D34 D(15,11,12,13) -0.0033 calculate D2E/DX2 analytically ! ! D35 D(15,11,12,14) -155.5213 calculate D2E/DX2 analytically ! ! D36 D(16,11,12,13) 155.5175 calculate D2E/DX2 analytically ! ! D37 D(16,11,12,14) -0.0005 calculate D2E/DX2 analytically ! ! D38 D(12,11,15,4) -84.7286 calculate D2E/DX2 analytically ! ! D39 D(16,11,15,4) 118.2142 calculate D2E/DX2 analytically ! ! D40 D(12,11,16,10) 90.2528 calculate D2E/DX2 analytically ! ! D41 D(15,11,16,10) -112.7538 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,2) 113.3386 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,3) 84.7287 calculate D2E/DX2 analytically ! ! D44 D(14,12,13,2) -89.6073 calculate D2E/DX2 analytically ! ! D45 D(14,12,13,3) -118.2172 calculate D2E/DX2 analytically ! ! D46 D(11,12,14,9) -90.2599 calculate D2E/DX2 analytically ! ! D47 D(13,12,14,9) 112.7492 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.631770 -0.834146 -0.059216 2 6 0 -1.188494 -0.870017 -0.056350 3 6 0 -0.498420 0.251079 -0.469491 4 6 0 0.912574 0.269023 -0.470937 5 1 0 2.701693 -0.776731 0.090852 6 1 0 -2.259226 -0.839814 0.095887 7 1 0 -1.027858 1.188639 -0.636987 8 1 0 1.417652 1.219738 -0.639510 9 1 0 -0.805902 -1.871567 -0.226512 10 1 0 1.274403 -1.845108 -0.228565 11 6 0 0.916654 -1.016462 1.922593 12 6 0 -0.464988 -1.034116 1.923947 13 1 0 -1.028303 -0.152238 2.204248 14 1 0 -1.009124 -1.963297 2.037941 15 1 0 1.457794 -0.120452 2.201763 16 1 0 1.484602 -1.931411 2.035505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.820494 0.000000 3 C 2.425644 1.379762 0.000000 4 C 1.379761 2.425651 1.411108 0.000000 5 H 1.081921 3.894089 3.407507 2.147128 0.000000 6 H 3.894091 1.081922 2.147123 3.407510 4.961323 7 H 3.391032 2.144996 1.089669 2.153727 4.278081 8 H 2.145001 3.391039 2.153727 1.089669 2.483562 9 H 2.654520 1.085557 2.158520 2.755908 3.688172 10 H 1.085557 2.654492 2.755893 2.158522 1.811246 11 C 2.114757 2.892976 3.054695 2.716888 2.568874 12 C 2.892977 2.114702 2.716871 3.054721 3.668018 13 H 3.558688 2.377219 2.755417 3.331829 4.332356 14 H 3.556314 2.369280 3.384005 3.869192 4.355371 15 H 2.377321 3.558618 3.331727 2.755410 2.536520 16 H 2.369283 3.556383 3.869191 3.383989 2.568321 6 7 8 9 10 6 H 0.000000 7 H 2.483545 0.000000 8 H 4.278083 2.445708 0.000000 9 H 1.811244 3.095580 3.830265 0.000000 10 H 3.688146 3.830253 3.095590 2.080475 0.000000 11 C 3.668007 3.898083 3.437436 2.883931 2.332836 12 C 2.568822 3.437418 3.898141 2.332813 2.883834 13 H 2.536360 3.141747 3.993993 2.985657 3.753245 14 H 2.568374 4.134041 4.815568 2.275403 3.219552 15 H 4.332255 3.993831 3.141744 3.753298 2.985727 16 H 4.355451 4.815535 4.133997 3.219738 2.275444 11 12 13 14 15 11 C 0.000000 12 C 1.381756 0.000000 13 H 2.146875 1.083329 0.000000 14 H 2.149051 1.082799 1.818779 0.000000 15 H 1.083328 2.146871 2.486301 3.083601 0.000000 16 H 1.082795 2.149066 3.083605 2.493931 1.818772 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 -0.379774 -1.410212 0.509755 2 6 0 -0.379508 1.410282 0.509720 3 6 0 -1.260132 0.705659 -0.285107 4 6 0 -1.260276 -0.705449 -0.285083 5 1 0 -0.266183 -2.480638 0.400952 6 1 0 -0.265728 2.480685 0.400882 7 1 0 -1.846222 1.223006 -1.044206 8 1 0 -1.846483 -1.222703 -1.044154 9 1 0 -0.064053 1.040268 1.480294 10 1 0 -0.064195 -1.040207 1.480291 11 6 0 1.456396 -0.691004 -0.254062 12 6 0 1.456519 0.690752 -0.253983 13 1 0 1.292883 1.243094 -1.171448 14 1 0 1.984121 1.246735 0.510852 15 1 0 1.292609 -1.243207 -1.171584 16 1 0 1.983894 -1.247196 0.510688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991469 3.8662454 2.4556942 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 144.0473391353 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:\Laboratories\Year 3\Computational Labs\Transition States and Reactivity\Reaction of Butadiene with Ethylene\TS_PM6.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) = 0.112860180397 A.U. after 2 cycles NFock= 1 Conv=0.40D-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=3.92D+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=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.69D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268443 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268438 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153909 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153901 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865340 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865341 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 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862497 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280331 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280329 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 0.856142 0.000000 0.000000 0.000000 14 H 0.000000 0.862552 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268443 2 C -0.268438 3 C -0.153909 4 C -0.153901 5 H 0.134660 6 H 0.134659 7 H 0.137503 8 H 0.137503 9 H 0.149206 10 H 0.149206 11 C -0.280331 12 C -0.280329 13 H 0.143858 14 H 0.137448 15 H 0.143857 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015423 2 C 0.015427 3 C -0.016406 4 C -0.016398 11 C 0.000975 12 C 0.000978 APT charges: 1 1 C -0.219742 2 C -0.219731 3 C -0.194384 4 C -0.194364 5 H 0.154927 6 H 0.154929 7 H 0.154274 8 H 0.154273 9 H 0.122229 10 H 0.122229 11 C -0.303757 12 C -0.303763 13 H 0.135705 14 H 0.150698 15 H 0.135701 16 H 0.150702 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057413 2 C 0.057427 3 C -0.040109 4 C -0.040091 11 C -0.017355 12 C -0.017360 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0000 Z= 0.1478 Tot= 0.5518 N-N= 1.440473391353D+02 E-N=-2.461446273613D+02 KE=-2.102708072138D+01 Exact polarizability: 62.760 0.000 67.155 6.715 -0.001 33.560 Approx polarizability: 52.476 0.000 60.149 7.644 -0.001 24.972 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 --- -948.6732 -2.7727 -1.2782 -0.1853 -0.0063 2.2935 Low frequencies --- 3.8545 145.0607 200.5345 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5136284 4.9019962 3.6312678 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 -- -948.6732 145.0607 200.5345 Red. masses -- 6.8317 2.0454 4.7269 Frc consts -- 3.6225 0.0254 0.1120 IR Inten -- 15.7344 0.5777 2.1964 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 -0.10 2 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 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 -0.07 -0.06 -0.04 -0.14 0.26 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 0.07 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 -0.02 -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 -0.20 -0.21 -0.29 -0.17 -0.30 -0.09 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 0.17 -0.30 0.09 16 1 0.19 0.05 -0.08 0.02 0.28 0.37 0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.3207 355.0739 406.8653 Red. masses -- 2.6566 2.7484 2.0295 Frc consts -- 0.1161 0.2042 0.1979 IR Inten -- 0.4120 0.6346 1.2558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 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 0.11 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 -0.12 -0.22 0.14 0.02 -0.47 -0.07 0.29 0.02 -0.13 10 1 -0.12 0.22 0.14 0.02 0.47 -0.07 -0.29 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 -0.20 0.00 -0.06 0.09 0.01 0.01 0.18 0.06 -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 -0.03 -0.01 -0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 7 8 9 A A A Frequencies -- 467.4541 592.4194 662.0173 Red. masses -- 3.6319 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5584 3.2334 5.9959 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 0.12 -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 -0.05 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 -0.07 -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 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 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 -0.08 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9414 796.7840 863.1629 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7703 0.0022 9.0553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 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 0.32 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 0.00 7 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 8 1 0.28 0.02 -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 -0.01 -0.02 -0.02 -0.03 0.02 0.03 0.04 -0.42 -0.26 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 0.04 -0.01 -0.04 0.06 -0.02 -0.04 -0.22 -0.42 -0.16 13 14 15 A A A Frequencies -- 897.9766 924.2067 927.0415 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9048 26.7737 0.8796 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -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 -0.03 -0.03 0.01 0.00 0.02 7 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 0.02 0.03 8 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -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 -0.24 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 14 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 15 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 16 17 18 A A A Frequencies -- 954.6967 973.5355 1035.6165 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4565 2.0763 0.7641 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 -0.19 0.08 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 0.03 -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 0.02 -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 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 14 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 15 1 0.21 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 16 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 19 20 21 A A A Frequencies -- 1047.8440 1092.2961 1092.6755 Red. masses -- 1.4825 1.2134 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1491 111.4326 2.0324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 0.06 0.02 -0.05 0.06 0.03 -0.04 2 6 0.01 0.10 -0.04 0.06 -0.02 -0.05 -0.06 0.03 0.04 3 6 0.01 -0.06 0.07 0.00 -0.02 0.02 0.01 -0.02 0.00 4 6 -0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 -0.02 0.00 5 1 -0.39 0.05 -0.28 -0.26 -0.04 0.15 -0.32 -0.03 0.09 6 1 0.39 0.05 0.28 -0.25 0.04 0.15 0.33 -0.03 -0.10 7 1 0.04 -0.20 -0.06 0.00 -0.06 0.00 0.00 -0.08 -0.04 8 1 -0.04 -0.20 0.06 0.00 0.06 0.00 0.00 -0.08 0.04 9 1 -0.15 -0.31 -0.10 -0.32 0.05 0.11 0.33 -0.14 -0.15 10 1 0.15 -0.31 0.10 -0.34 -0.05 0.11 -0.32 -0.13 0.15 11 6 -0.03 0.00 0.01 0.05 0.01 -0.02 0.09 0.01 -0.02 12 6 0.03 0.00 -0.01 0.04 -0.01 -0.02 -0.09 0.01 0.02 13 1 -0.20 0.04 0.05 -0.36 0.08 0.11 0.35 -0.01 -0.07 14 1 -0.13 0.02 0.08 -0.30 0.07 0.16 0.27 -0.09 -0.14 15 1 0.20 0.04 -0.05 -0.37 -0.08 0.11 -0.34 -0.01 0.07 16 1 0.13 0.02 -0.08 -0.31 -0.08 0.16 -0.26 -0.09 0.13 22 23 24 A A A Frequencies -- 1132.4207 1176.4493 1247.8528 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3246 3.2349 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 -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 0.20 -0.60 0.13 -0.26 0.55 -0.21 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 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 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 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0832 1306.1359 1324.1644 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1910 0.3237 23.8839 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 0.01 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 -0.18 0.30 -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 0.01 0.07 0.00 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2362 1388.7163 1443.9875 Red. masses -- 1.1035 2.1699 3.9009 Frc consts -- 1.1470 2.4656 4.7922 IR Inten -- 9.6732 15.5361 1.3761 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 -0.06 0.05 0.21 0.04 4 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 5 1 0.26 0.00 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 -0.06 -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 -0.44 -0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 10 1 0.15 -0.44 0.09 -0.01 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 0.26 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 0.02 0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 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 -0.06 0.12 16 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9138 1609.7485 2704.6763 Red. masses -- 8.9514 7.0486 1.0872 Frc consts -- 13.6015 10.7613 4.6858 IR Inten -- 1.6011 0.1671 0.7429 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 2 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 3 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 4 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.05 -0.09 0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 6 1 0.05 0.09 0.04 0.02 -0.16 0.09 0.01 0.08 0.00 7 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 1 0.01 0.03 -0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 9 1 0.11 -0.14 0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 10 1 0.11 0.14 0.01 0.09 0.16 0.09 0.05 0.05 0.14 11 6 0.01 0.39 -0.01 0.01 0.01 -0.01 0.02 0.00 0.05 12 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 13 1 0.08 0.00 0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 1 -0.11 0.00 -0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 15 1 0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 -0.11 0.00 -0.18 -0.05 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7085 2711.7466 2735.8020 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4441 10.0145 86.9614 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 0.05 -0.36 -0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 6 1 0.05 0.36 -0.01 -0.05 -0.37 0.01 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 0.14 0.02 0.02 0.02 9 1 -0.18 0.16 -0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 10 1 -0.18 -0.16 -0.53 -0.17 -0.16 -0.49 -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 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 13 1 0.00 -0.02 0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 14 1 0.03 0.03 0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 15 1 0.00 0.02 0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 0.03 -0.03 0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0787 2758.4357 2762.5938 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8889 90.7822 28.1642 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 -0.28 -0.03 -0.06 0.50 0.05 6 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 7 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 8 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 9 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 10 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 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 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 15 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7510 2771.6721 2774.1366 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0704 24.7701 140.9112 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 0.10 0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 6 1 -0.01 -0.10 0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 7 1 -0.34 0.29 -0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 8 1 -0.34 -0.29 -0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 9 1 -0.07 0.07 -0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 10 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 11 6 0.00 0.01 0.01 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 -0.03 0.10 -0.16 0.04 -0.12 0.20 -0.07 0.22 -0.37 14 1 0.07 0.07 0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 15 1 -0.03 -0.10 -0.17 0.04 0.12 0.20 0.07 0.22 0.37 16 1 0.07 -0.07 0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 ------------------- - 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 -- 410.24799 466.79427 734.92098 X 0.99964 0.00004 0.02685 Y -0.00004 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86625 2.45569 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.8 (Joules/Mol) 81.09365 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.71 288.52 391.81 510.87 585.39 (Kelvin) 672.56 852.36 952.49 1025.76 1146.39 1241.90 1291.99 1329.73 1333.80 1373.59 1400.70 1490.02 1507.61 1571.57 1572.11 1629.30 1692.65 1795.38 1867.65 1879.24 1905.17 1911.03 1998.05 2077.57 2310.55 2316.07 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129036D-45 -45.889291 -105.663997 Total V=0 0.357023D+14 13.552696 31.206236 Vib (Bot) 0.328745D-58 -58.483141 -134.662408 Vib (Bot) 1 0.139978D+01 0.146061 0.336318 Vib (Bot) 2 0.994116D+00 -0.002563 -0.005901 Vib (Bot) 3 0.708841D+00 -0.149451 -0.344124 Vib (Bot) 4 0.517890D+00 -0.285763 -0.657993 Vib (Bot) 5 0.435860D+00 -0.360653 -0.830435 Vib (Bot) 6 0.361609D+00 -0.441761 -1.017192 Vib (Bot) 7 0.254014D+00 -0.595143 -1.370366 Vib (V=0) 0.909591D+01 0.958846 2.207825 Vib (V=0) 1 0.198640D+01 0.298067 0.686325 Vib (V=0) 2 0.161277D+01 0.207574 0.477956 Vib (V=0) 3 0.136744D+01 0.135909 0.312942 Vib (V=0) 4 0.121987D+01 0.086313 0.198742 Vib (V=0) 5 0.116331D+01 0.065694 0.151265 Vib (V=0) 6 0.111706D+01 0.048076 0.110699 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134293D+06 5.128053 11.807778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002795 0.000000072 0.000000228 2 6 -0.000003266 -0.000002180 -0.000002067 3 6 -0.000000291 0.000003134 -0.000003493 4 6 0.000000358 0.000001086 -0.000001277 5 1 0.000000149 0.000000149 -0.000000432 6 1 -0.000000430 -0.000000095 0.000000001 7 1 0.000000201 0.000000224 -0.000000390 8 1 0.000000136 -0.000000328 -0.000000221 9 1 0.000000500 -0.000000676 -0.000000028 10 1 0.000000274 -0.000000394 -0.000000417 11 6 -0.000002275 -0.000000019 -0.000000475 12 6 0.000002122 -0.000002216 0.000003558 13 1 -0.000000326 0.000000265 0.000003266 14 1 -0.000000389 0.000001106 0.000000037 15 1 0.000000946 0.000000059 0.000001653 16 1 -0.000000506 -0.000000187 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001430 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003256 RMS 0.000000769 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 --- -0.12780 0.00268 0.00671 0.00689 0.00819 Eigenvalues --- 0.01093 0.01354 0.01381 0.01666 0.01844 Eigenvalues --- 0.01962 0.02185 0.02448 0.02614 0.02725 Eigenvalues --- 0.03067 0.04195 0.04274 0.04665 0.06165 Eigenvalues --- 0.06630 0.07769 0.07923 0.08330 0.08818 Eigenvalues --- 0.10017 0.11017 0.11878 0.21600 0.22484 Eigenvalues --- 0.23141 0.23962 0.26155 0.26445 0.26630 Eigenvalues --- 0.27301 0.27510 0.27857 0.36391 0.54440 Eigenvalues --- 0.56562 0.64046 Eigenvectors required to have negative eigenvalues: R7 D36 R14 D47 D41 1 0.23757 0.23322 0.22830 -0.21537 0.21484 D39 D6 R12 D35 A28 1 -0.21451 -0.21357 0.20744 -0.20488 0.17789 Angle between quadratic step and forces= 65.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R4 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R5 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 4.49229 0.00000 0.00000 0.00017 0.00017 4.49246 R8 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 5.20698 0.00000 0.00000 0.00016 0.00016 5.20714 R11 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R12 5.20697 0.00000 0.00000 0.00017 0.00017 5.20714 R13 4.29989 0.00000 0.00000 -0.00002 -0.00002 4.29987 R14 4.29997 0.00000 0.00000 -0.00010 -0.00010 4.29987 R15 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R16 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R17 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R18 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A2 2.12522 0.00000 0.00000 -0.00001 -0.00001 2.12521 A3 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A4 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A5 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A6 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A7 1.49518 0.00000 0.00000 0.00003 0.00003 1.49520 A8 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98652 A9 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A10 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A11 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A12 1.76720 0.00000 0.00000 -0.00005 -0.00005 1.76716 A13 1.75347 0.00000 0.00000 0.00004 0.00004 1.75351 A14 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A15 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A16 1.04072 0.00000 0.00000 -0.00007 -0.00007 1.04066 A17 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A18 1.76712 0.00000 0.00000 0.00004 0.00004 1.76716 A19 1.75348 0.00000 0.00000 0.00003 0.00003 1.75351 A20 1.41995 0.00000 0.00000 0.00000 0.00000 1.41994 A21 1.41991 0.00000 0.00000 0.00003 0.00003 1.41994 A22 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A23 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A24 1.99325 0.00000 0.00000 -0.00001 -0.00001 1.99325 A25 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A26 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A27 1.99326 0.00000 0.00000 -0.00001 -0.00001 1.99325 A28 1.09640 0.00000 0.00000 -0.00005 -0.00005 1.09635 A29 1.33675 0.00000 0.00000 -0.00004 -0.00004 1.33672 A30 1.38549 0.00000 0.00000 0.00001 0.00001 1.38550 A31 1.33677 0.00000 0.00000 -0.00006 -0.00006 1.33672 A32 1.38548 0.00000 0.00000 0.00003 0.00003 1.38550 D1 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D2 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D3 -1.48605 0.00000 0.00000 0.00000 0.00000 -1.48605 D4 0.58420 0.00000 0.00000 0.00005 0.00005 0.58425 D5 -2.73959 0.00000 0.00000 0.00006 0.00006 -2.73953 D6 2.06974 0.00000 0.00000 0.00005 0.00005 2.06979 D7 -2.14211 0.00000 0.00000 -0.00003 -0.00003 -2.14214 D8 1.38491 0.00000 0.00000 0.00003 0.00003 1.38493 D9 2.97162 0.00000 0.00000 -0.00002 -0.00002 2.97159 D10 0.01221 0.00000 0.00000 -0.00002 -0.00002 0.01219 D11 -0.58424 0.00000 0.00000 -0.00001 -0.00001 -0.58425 D12 2.73954 0.00000 0.00000 -0.00001 -0.00001 2.73953 D13 2.14212 0.00000 0.00000 0.00002 0.00002 2.14214 D14 -1.38496 0.00000 0.00000 0.00002 0.00002 -1.38493 D15 0.28680 0.00000 0.00000 0.00004 0.00004 0.28684 D16 2.22422 0.00000 0.00000 -0.00003 -0.00003 2.22419 D17 0.24045 0.00000 0.00000 -0.00005 -0.00005 0.24041 D18 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D19 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D20 -1.06851 0.00000 0.00000 0.00008 0.00008 -1.06843 D21 2.96259 0.00000 0.00000 0.00002 0.00002 2.96261 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 1.89411 0.00000 0.00000 0.00008 0.00008 1.89419 D24 1.06842 0.00000 0.00000 0.00001 0.00001 1.06843 D25 -1.89419 0.00000 0.00000 0.00000 0.00000 -1.89419 D26 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D27 -1.06216 0.00000 0.00000 -0.00007 -0.00007 -1.06224 D28 3.09282 0.00000 0.00000 -0.00007 -0.00007 3.09276 D29 -1.01716 0.00000 0.00000 -0.00006 -0.00006 -1.01722 D30 1.06230 0.00000 0.00000 -0.00007 -0.00007 1.06224 D31 -3.09271 0.00000 0.00000 -0.00004 -0.00004 -3.09276 D32 -0.87107 0.00000 0.00000 -0.00006 -0.00006 -0.87113 D33 0.87122 0.00000 0.00000 -0.00009 -0.00009 0.87113 D34 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D35 -2.71436 0.00000 0.00000 0.00007 0.00007 -2.71429 D36 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D37 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D38 -1.47879 0.00000 0.00000 -0.00003 -0.00003 -1.47883 D39 2.06323 0.00000 0.00000 0.00002 0.00002 2.06325 D40 1.57521 0.00000 0.00000 0.00006 0.00006 1.57527 D41 -1.96793 0.00000 0.00000 0.00001 0.00001 -1.96792 D42 1.97813 0.00000 0.00000 0.00002 0.00002 1.97815 D43 1.47879 0.00000 0.00000 0.00003 0.00003 1.47883 D44 -1.56394 0.00000 0.00000 0.00001 0.00001 -1.56393 D45 -2.06328 0.00000 0.00000 0.00003 0.00003 -2.06325 D46 -1.57533 0.00000 0.00000 0.00006 0.00006 -1.57527 D47 1.96785 0.00000 0.00000 0.00007 0.00007 1.96792 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-7.164931D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3798 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0856 -DE/DX = 0.0 ! ! R7 R(2,13) 2.3772 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4111 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(3,13) 2.7554 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0897 -DE/DX = 0.0 ! ! R12 R(4,15) 2.7554 -DE/DX = 0.0 ! ! R13 R(9,14) 2.2754 -DE/DX = 0.0 ! ! R14 R(10,16) 2.2754 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0828 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0833 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0828 -DE/DX = 0.0 ! ! A1 A(4,1,5) 120.9592 -DE/DX = 0.0 ! ! A2 A(4,1,10) 121.7659 -DE/DX = 0.0 ! ! A3 A(5,1,10) 113.3664 -DE/DX = 0.0 ! ! A4 A(3,2,6) 120.9586 -DE/DX = 0.0 ! ! A5 A(3,2,9) 121.7656 -DE/DX = 0.0 ! ! A6 A(6,2,9) 113.3661 -DE/DX = 0.0 ! ! A7 A(6,2,13) 85.6674 -DE/DX = 0.0 ! ! A8 A(9,2,13) 113.8213 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.7131 -DE/DX = 0.0 ! ! A10 A(2,3,7) 120.1409 -DE/DX = 0.0 ! ! A11 A(4,3,7) 118.3419 -DE/DX = 0.0 ! ! A12 A(4,3,13) 101.2533 -DE/DX = 0.0 ! ! A13 A(7,3,13) 100.4665 -DE/DX = 0.0 ! ! A14 A(1,4,3) 120.7126 -DE/DX = 0.0 ! ! A15 A(1,4,8) 120.1415 -DE/DX = 0.0 ! ! A16 A(1,4,15) 59.6289 -DE/DX = 0.0 ! ! A17 A(3,4,8) 118.3418 -DE/DX = 0.0 ! ! A18 A(3,4,15) 101.2485 -DE/DX = 0.0 ! ! A19 A(8,4,15) 100.4668 -DE/DX = 0.0 ! ! A20 A(2,9,14) 81.3569 -DE/DX = 0.0 ! ! A21 A(1,10,16) 81.355 -DE/DX = 0.0 ! ! A22 A(12,11,15) 120.6498 -DE/DX = 0.0 ! ! A23 A(12,11,16) 120.9025 -DE/DX = 0.0 ! ! A24 A(15,11,16) 114.205 -DE/DX = 0.0 ! ! A25 A(11,12,13) 120.6502 -DE/DX = 0.0 ! ! A26 A(11,12,14) 120.9008 -DE/DX = 0.0 ! ! A27 A(13,12,14) 114.2054 -DE/DX = 0.0 ! ! A28 A(2,13,12) 62.8191 -DE/DX = 0.0 ! ! A29 A(3,13,12) 76.5902 -DE/DX = 0.0 ! ! A30 A(9,14,12) 79.3828 -DE/DX = 0.0 ! ! A31 A(4,15,11) 76.5915 -DE/DX = 0.0 ! ! A32 A(10,16,11) 79.3821 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -170.2598 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -0.6986 -DE/DX = 0.0 ! ! D3 D(5,1,4,15) -85.1444 -DE/DX = 0.0 ! ! D4 D(10,1,4,3) 33.472 -DE/DX = 0.0 ! ! D5 D(10,1,4,8) -156.9668 -DE/DX = 0.0 ! ! D6 D(10,1,4,15) 118.5874 -DE/DX = 0.0 ! ! D7 D(4,1,10,16) -122.7339 -DE/DX = 0.0 ! ! D8 D(5,1,10,16) 79.3493 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 170.2611 -DE/DX = 0.0 ! ! D10 D(6,2,3,7) 0.6996 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -33.4743 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 156.9642 -DE/DX = 0.0 ! ! D13 D(3,2,9,14) 122.7345 -DE/DX = 0.0 ! ! D14 D(6,2,9,14) -79.3521 -DE/DX = 0.0 ! ! D15 D(13,2,9,14) 16.4322 -DE/DX = 0.0 ! ! D16 D(6,2,13,12) 127.4382 -DE/DX = 0.0 ! ! D17 D(9,2,13,12) 13.7768 -DE/DX = 0.0 ! ! D18 D(2,3,4,1) -0.0012 -DE/DX = 0.0 ! ! D19 D(2,3,4,8) -169.7463 -DE/DX = 0.0 ! ! D20 D(2,3,4,15) -61.2209 -DE/DX = 0.0 ! ! D21 D(7,3,4,1) 169.7442 -DE/DX = 0.0 ! ! D22 D(7,3,4,8) -0.001 -DE/DX = 0.0 ! ! D23 D(7,3,4,15) 108.5244 -DE/DX = 0.0 ! ! D24 D(13,3,4,1) 61.216 -DE/DX = 0.0 ! ! D25 D(13,3,4,8) -108.5292 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -0.0037 -DE/DX = 0.0 ! ! D27 D(4,3,13,12) -60.8575 -DE/DX = 0.0 ! ! D28 D(7,3,13,12) 177.2056 -DE/DX = 0.0 ! ! D29 D(1,4,15,11) -58.279 -DE/DX = 0.0 ! ! D30 D(3,4,15,11) 60.8654 -DE/DX = 0.0 ! ! D31 D(8,4,15,11) -177.1993 -DE/DX = 0.0 ! ! D32 D(2,9,14,12) -49.9084 -DE/DX = 0.0 ! ! D33 D(1,10,16,11) 49.9171 -DE/DX = 0.0 ! ! D34 D(15,11,12,13) -0.0033 -DE/DX = 0.0 ! ! D35 D(15,11,12,14) -155.5213 -DE/DX = 0.0 ! ! D36 D(16,11,12,13) 155.5175 -DE/DX = 0.0 ! ! D37 D(16,11,12,14) -0.0005 -DE/DX = 0.0 ! ! D38 D(12,11,15,4) -84.7286 -DE/DX = 0.0 ! ! D39 D(16,11,15,4) 118.2142 -DE/DX = 0.0 ! ! D40 D(12,11,16,10) 90.2528 -DE/DX = 0.0 ! ! D41 D(15,11,16,10) -112.7538 -DE/DX = 0.0 ! ! D42 D(11,12,13,2) 113.3386 -DE/DX = 0.0 ! ! D43 D(11,12,13,3) 84.7287 -DE/DX = 0.0 ! ! D44 D(14,12,13,2) -89.6073 -DE/DX = 0.0 ! ! D45 D(14,12,13,3) -118.2172 -DE/DX = 0.0 ! ! D46 D(11,12,14,9) -90.2599 -DE/DX = 0.0 ! ! D47 D(13,12,14,9) 112.7492 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RPM6|ZDO|C6H10|YX6015|08-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.6317701167,-0.8341462548,-0.059215807|C,-1.18 84942783,-0.8700165477,-0.0563496471|C,-0.4984198123,0.2510786067,-0.4 69490868|C,0.9125737045,0.269023152,-0.4709373942|H,2.7016934405,-0.77 67311509,0.090851771|H,-2.2592263041,-0.8398144805,0.0958867516|H,-1.0 278575492,1.1886391693,-0.6369871434|H,1.4176518316,1.2197380263,-0.63 95103577|H,-0.8059024786,-1.871567099,-0.2265115951|H,1.2744033463,-1. 8451081256,-0.2285649977|C,0.9166541478,-1.0164616613,1.9225934636|C,- 0.4649884746,-1.0341163096,1.9239466334|H,-1.0283032646,-0.1522382461, 2.2042482742|H,-1.0091237783,-1.9632965612,2.0379413004|H,1.4577937146 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 14:05:04 2018.